diff --git a/docs/pages/examples.md b/docs/pages/examples.md index 9488d869..2e26a00a 100644 --- a/docs/pages/examples.md +++ b/docs/pages/examples.md @@ -4,12 +4,15 @@ title: "mzQC Examples" permalink: /examples/ --- -The following use cases provide several hands-on examples of how mzQC files are structured and can be used: +These introductory use cases provide examples of how mzQC files are structured and can be used: - [Representing QC data for an individual mass spectrometry run](intro_run/) - [Deriving QC data from multiple related mass spectrometry runs](intro_set/) -- [Tracking instrument performance using controlled QC samples](intro_qc2/) -- [Batch correction](metabo-batches/) + +The following use cases demonstrate how mzQC files can be used for real-life quality control reporting: + +- [Tracking instrument performance using controlled QC samples](example_qc2_longitudinal/) +- [Batch correction in metabolomics](example_batch_correction/) Additionally, for more advanced usage, mzQC can closely interoperate with several other file formats developed by the Proteomics Standards Initiative: diff --git a/docs/pages/figures/MetaboPCAafter.png b/docs/pages/figures/example_batch_correction_after.png similarity index 100% rename from docs/pages/figures/MetaboPCAafter.png rename to docs/pages/figures/example_batch_correction_after.png diff --git a/docs/pages/figures/MetaboPCAbefore.png b/docs/pages/figures/example_batch_correction_before.png similarity index 100% rename from docs/pages/figures/MetaboPCAbefore.png rename to docs/pages/figures/example_batch_correction_before.png diff --git a/docs/pages/figures/example_qc2_longitudinal_ljcc.png b/docs/pages/figures/example_qc2_longitudinal_ljcc.png new file mode 100644 index 00000000..51b0f3fd Binary files /dev/null and b/docs/pages/figures/example_qc2_longitudinal_ljcc.png differ diff --git a/docs/pages/metrics.md b/docs/pages/metrics.md index 7a52aa76..6d8f30d8 100644 --- a/docs/pages/metrics.md +++ b/docs/pages/metrics.md @@ -4,11 +4,10 @@ title: Metrics permalink: /metrics/ --- + The mzQC format owes much of it's _simplicity_ **and** _flexibility_ to the use of controlled vocabulary (CV) terms to define and instantiate quality metric records. You can find out more on how to use and define your own CV terms below. {% include_relative cv/howto_use_cv_terms.md %} {% include_relative cv/howto_create_cv_terms.md %} - - diff --git a/docs/pages/validation.md b/docs/pages/validation.md index 0fb9f675..8c24bdbf 100644 --- a/docs/pages/validation.md +++ b/docs/pages/validation.md @@ -11,10 +11,8 @@ of mzQC files. Full validation is implemented in the ## Syntactic Validation -With the help of the mzQC JSON schema, mzQC instances can be readily checked for -syntactic schema compliance. There are a -[number of JSON schema implementations for use in various programming languages](https://json-schema.org/implementations.html) -that also support validation of JSON schema draft-07 from which the mzQC schema is designed. +With the help of the mzQC JSON schema, mzQC instances can be readily checked for syntactic schema compliance. +There are a [number of JSON schema implementations for use in various programming languages](https://json-schema.org/tools) that also support validation of JSON schema draft-07 from which the mzQC schema is designed. ## Semantic Validation @@ -62,7 +60,7 @@ The pymzqc library now supports a offline validator: mzqc-validator [OPTIONS] INFILE ``` You will have to install pymzqc python module, but the process is quick and easy thanks to pypi. -More details can be found at the [pymzqc site](https://pymzqc.readthedocs.io/en/v1.0.0rc3/). +More details can be found at the [pymzqc site](https://pymzqc.readthedocs.io/). The validator tool is a CLI tool built on click. It will generate a joint validation of syntax and semantics of a given mzQC input. The output is in json format. The validator will segment the validation report into lists of the following categories: diff --git a/docs/pages/worked-examples/example_batch_correction.R b/docs/pages/worked-examples/example_batch_correction.R new file mode 100755 index 00000000..0203c1fa --- /dev/null +++ b/docs/pages/worked-examples/example_batch_correction.R @@ -0,0 +1,249 @@ +library(BatchCorrMetabolomics) +data(BC) + +set.3.lod <- min(set.3[!is.na(set.3)]) +minBatchOccurrence.Ave <- 2 +minBatchOccurrence.Line <- 4 + + +TOF.ngenotypes <- nlevels(set.3.Y$SCode)-1 ## take away the ref samples +TOF.nNA <- apply(set.3, 2, function(x) sum(is.na(x))) +TOF.nref <- sum(set.3.Y$SCode == "ref") + + +conditions <- c("", "0", "1", "2", "c") +experiments <- c(t(outer(c("Q", "S"), conditions, paste, sep = ""))) +methods <- rep("lm", length(experiments)) +methods[grep("c", experiments)] <- "tobit" +imputeValues <- rep(NA, length(experiments)) +imputeValues[grep("0", experiments)] <- 0 +imputeValues[grep("1", experiments)] <- set.3.lod / 2 +imputeValues[grep("2", experiments)] <- set.3.lod +imputeValues[grep("c", experiments)] <- set.3.lod - .01 +refSamples <- list("Q" = which(set.3.Y$SCode == "ref"), + "S" = which(set.3.Y$SCode != "ref")) +strategies <- rep(c("Q", "S"), each = length(conditions)) + +## leave out the censored regressions for A +exp.idx <- (1:length(experiments))[-grep("c", experiments)] +suppressMessages(allResultsAve <- + lapply(exp.idx, + function(ii) + apply(set.3, 2, doBC, + ref.idx = refSamples[[ strategies[[ii]] ]], + batch.idx = set.3.Y$Batch, + minBsamp = minBatchOccurrence.Ave, + correctionFormula = formula("X ~ B"), + seq.idx = set.3.Y$SeqNr, + method = methods[ii], + imputeVal = imputeValues[ii]))) +names(allResultsAve) <- experiments[exp.idx] + +suppressMessages(allResultsLine <- + lapply(seq(along = experiments), + function(ii) + apply(set.3, 2, doBC, + ref.idx = refSamples[[ strategies[[ii]] ]], + batch.idx = set.3.Y$Batch, + minBsamp = minBatchOccurrence.Line, + seq.idx = set.3.Y$SeqNr, + method = methods[ii], + imputeVal = imputeValues[ii]))) +names(allResultsLine) <- experiments + +library("RUVSeq") + +idx <- which(set.3.Y$SCode == "ref") +replicates.ind <- matrix(-1, nrow(set.3) - length(idx) + 1, length(idx)) +replicates.ind[1,] <- idx +replicates.ind[-1,1] <- (1:nrow(set.3))[-idx] + +allResultsRUV <- + lapply(0:2, + function(ImpVal) { + huhn <- set.3 + huhn[is.na(huhn)] <- ImpVal * set.3.lod / 2 + woppa <- t(RUVs(t(huhn), + 1:ncol(huhn), + k = 3, + replicates.ind, + round = FALSE, isLog = TRUE)$normalizedCounts) + woppa[is.na(set.3)] <- NA + woppa + }) + + +# figure 2 + +par(mfrow = c(1,1)) +huhnPCA <- evaluateCorrection(set.3, set.3.Y, what = "PCA", + plot = TRUE, legend.loc = "bottomright") +title(main = paste("Uncorrected Interbatch Distance:", round(huhnPCA, 3))) + +huhnPCA.A <- evaluateCorrection(allResultsAve[["Q"]], set.3.Y, what = "PCA", + plot = TRUE, legend.loc = "bottomright") +title(main = paste("Corrected Interbatch Distance:", round(huhnPCA.A, 3))) + +# huhnPCA.A <- evaluateCorrection(allResultsAve[["Q0"]], set.3.Y, what = "PCA", +# plot = TRUE, legend.loc = "bottomright") +# title(main = paste("Q0: Interbatch distance:", round(huhnPCA.A, 3))) + + + +results.ave <- results.line <- matrix(NA, length(experiments) + 1, 2) +dimnames(results.line) <- dimnames(results.ave) <- + list(c("No correction", experiments), c("PCA", "duplo")) + +results.line[1,1] <- results.ave[1,1] <- + evaluateCorrection(set.3, set.3.Y, what = "PCA", plot = FALSE) +results.line[1,2] <- results.ave[1,2] <- + evaluateCorrection(set.3, set.3.Y, what = "duplo", plot = FALSE) + +for (exp in experiments[exp.idx]) { + x <- allResultsAve[[exp]] + woppa <- set.3 + woppa[!is.na(x)] <- x[!is.na(x)] + results.ave[exp, 1] <- + evaluateCorrection(woppa, set.3.Y, "PCA", plot = FALSE) + results.ave[exp, 2] <- + evaluateCorrection(woppa, set.3.Y, "duplo", plot = FALSE) +} + +for (exp in experiments) { + x <- allResultsLine[[exp]] + woppa <- set.3 + woppa[!is.na(x)] <- x[!is.na(x)] + results.line[exp, 1] <- + evaluateCorrection(woppa, set.3.Y, "PCA", plot = FALSE) + results.line[exp, 2] <- + evaluateCorrection(woppa, set.3.Y, "duplo", plot = FALSE) +} + +results.ruv <- + cbind(sapply(allResultsRUV, + evaluateCorrection, set.3.Y, + what = "PCA", plot = FALSE), + sapply(allResultsRUV, + evaluateCorrection, set.3.Y, + what = "duplo", plot = FALSE)) +dimnames(results.ruv) <- list(paste("R", 0:2, sep = ""), + c("PCA", "duplo")) + +# figure 6 +floodresults.ave <- rbind(results.ave, results.ruv) +floodresults.ave.label <- factor(substr(rownames(floodresults.ave), 1, 1)) +floodresults.line <- rbind(results.line, results.ruv) +floodresults.line.label <- factor(substr(rownames(floodresults.line), 1, 1)) +PCA.range <- range(c(floodresults.ave[,1], floodresults.line[,1]), + na.rm = TRUE) +duplo.range <- range(c(floodresults.ave[,2], floodresults.line[,2]), + na.rm = TRUE) +par(mfrow = c(1,1)) +plot(floodresults.ave[,1], floodresults.ave[,2], + main = "Data set III - only batch correction", + ylab= "Repeatability", xlab = "Interbatch distance", + xlim = PCA.range, ylim = duplo.range, + col = as.integer(floodresults.ave.label)) +text(floodresults.ave[,1], floodresults.ave[,2], + pos = ifelse(floodresults.ave.label == "N", 2, 4), + col = as.integer(floodresults.ave.label), + labels = rownames(floodresults.ave)) + +plot(floodresults.line[,1], floodresults.line[,2], + main = "Data set III - batch and order correction", + xlim = PCA.range, ylim = duplo.range, + ylab= "Repeatability", xlab = "Interbatch distance", + col = as.integer(floodresults.line.label)) +text(floodresults.line[,1], floodresults.line[,2], + pos = ifelse(floodresults.line.label %in% c("N", "Q"), 2, 4), + col = as.integer(floodresults.line.label), + labels = rownames(floodresults.line)) + + +# log peak area mean +library("dplyr") +library("ggplot2") + +raw <- data.frame(set.3) +#corrected <- data.frame(allResultsAve[["Q"]]) +corrected <- data.frame(allResultsRUV[[0]]) +row.names(corrected) <- row.names(raw) + +raw[is.na(raw)] <- 0 +corrected[is.na(corrected)] <- 0 + +raw['mean'] <- apply(raw, 1, mean) +corrected['mean'] <- apply(corrected, 1, mean) +raw_plus_meta <- merge(raw, set.3.Y, by="row.names", all=TRUE) +corrected_plus_meta <- merge(corrected, set.3.Y, by="row.names", all=TRUE) + +plot_areas_batchwise<- function(df,title) { + gm = mean(df$mean) + ggplot() + + geom_point(data=df, mapping=aes(x=SeqNr, y=mean, color=Batch)) + + xlab("injection order") + ylab("log mean peak area") + ggtitle(title) + + geom_hline(yintercept=gm, linetype="dashed", color = "black") + + stat_smooth(method="lm", formula=y~1, se=FALSE) +} + +plot_areas_batchwise(raw_plus_meta,"Raw") +plot_areas_batchwise(corrected_plus_meta,"Corrected") + +raw_refs <- raw_plus_meta[ which(raw_plus_meta$SCode=='ref'),] +raw_samples <- raw_plus_meta[ which(raw_plus_meta$SCode!='ref'),] +corrected_refs <- corrected_plus_meta[ which(corrected_plus_meta$SCode=='ref'),] +corrected_samples <- corrected_plus_meta[ which(corrected_plus_meta$SCode!='ref'),] + +plot_areas_batchwise(raw_refs,"raw refs") +plot_areas_batchwise(corrected_refs,"corrected refs") +plot_areas_batchwise(raw_samples,"raw samples") +plot_areas_batchwise(corrected_samples,"corrected samples") + + + +raw_plus_meta$Batch <- as.character(raw_plus_meta$Batch) +raw_plus_meta[ which(raw_plus_meta$SCode=='ref'),]$Batch = "QC" +raw_plus_meta$Batch <- as.factor(raw_plus_meta$Batch) + +corrected_plus_meta$Batch <- as.character(corrected_plus_meta$Batch) +corrected_plus_meta[ which(corrected_plus_meta$SCode=='ref'),]$Batch = "QC" +corrected_plus_meta$Batch <- as.factor(corrected_plus_meta$Batch) + +plot_areas_batchwise(raw_plus_meta,"raw") +plot_areas_batchwise(corrected_plus_meta,"corrected") + + +getPCA <- function(X, Y, GRAPH) +{ + nbatches <- nlevels(Y$Batch) + noref.idx <- which(Y$SCode != "ref") + Xsample <- X[noref.idx,] + YSample <- Y[noref.idx,] + + Xsample <- Xsample[, apply(Xsample, 2, function(x) !all(is.na(x)))] + + ## replace NA values with column means + for (i in 1:ncol(Xsample)) + Xsample[is.na(Xsample[,i]),i] <- mean(Xsample[,i], na.rm = TRUE) + + Xsample <- Xsample[, apply(Xsample, 2, sd, na.rm = TRUE) > 0] + ## Original is using ChemometricsWithR which reports an unintelligible result object, hence switching to something well maintained to get the PCA scores + X.PCA <- FactoMineR::PCA(Xsample, scale.unit = TRUE, graph=GRAPH) + + return (X.PCA) + +} + + + +set3.uncorrected.PCA <- getPCA(set.3, set.3.Y,GRAPH = FALSE) +set3.uncorrected.PCAscores <- data.frame(set3.uncorrected.PCA$ind$coord) +set3.uncorrected.PCAscores <- merge(set3.uncorrected.PCAscores, set.3.Y, by="row.names", all=TRUE) +write.csv(set3.uncorrected.PCAscores,"set3.uncorrected.PCA.csv", row.names = TRUE) + +set3.corrected.PCA <- getPCA(corrected, set.3.Y,GRAPH = FALSE) +set3.corrected.PCAscores <- data.frame(set3.corrected.PCA$ind$coord) +set3.corrected.PCAscores <- merge(set3.corrected.PCAscores, set.3.Y, by="row.names", all=TRUE) +write.csv(set3.corrected.PCAscores,"set3.corrected.PCA.csv", row.names = TRUE) + + diff --git a/docs/pages/worked-examples/example_batch_correction.md b/docs/pages/worked-examples/example_batch_correction.md new file mode 100644 index 00000000..9d5cd2c6 --- /dev/null +++ b/docs/pages/worked-examples/example_batch_correction.md @@ -0,0 +1,150 @@ +--- +layout: page +title: "Batch Correction in Metabolomics with mzQC" +permalink: /examples/example_batch_correction/ +--- + +This document demonstrates the use of the mzQC file format for capturing and comparing quality metrics before and after batch correction in a metabolomics study. +The mzQC example provided is based on data from GC-ToF-MS analysis of polar metabolites from an _Arabidopsis_ nucleotype-plasmotype diallel study, as described in [Wehrens et al. (2016)](https://dx.doi.org/10.1007%2Fs11306-016-1015-8). +The full mzQC file is available [here](https://github.com/HUPO-PSI/mzQC/tree/main/specification_documents/examples/example_batch_correction.mzQC). + +Batch effects in mass spectrometry data can obscure biological signals and compromise downstream analyses. +This example illustrates how mzQC can store and compare quality metrics for evaluating the impact of batch correction methods. +By leveraging the structured format of mzQC, users can: +- Track the effects of batch correction using quality metrics. +- Easily compare data before and after correction. +- Visualize and analyze metrics for quality assurance. + +## Data + +The dataset includes 240 GC-ToF-MS runs from the _set3_ data of Wehrens et al. (2016). +We will use the following data files, derived from the `BC.RData` file on the [GitHub repository of the original study](https://github.com/rwehrens/BatchCorrMetabolomics): +- `set3.peakarea.csv`: Unprocessed peak area data. +- `set3.uncorrected.PCA.csv`: Principal component analysis (PCA) results before batch correction. +- `set3.corrected.PCA.csv`: PCA results after batch correction. + +Batch correction was performed using the [BatchCorrMetabolomics](https://github.com/rwehrens/BatchCorrMetabolomics) R package, with scripts provided in [`example_batch_correction.R`](example_batch_correction.R). +The corrected PCA results (`set3.corrected.PCA.csv`) capture the batch-adjusted data. + +## Quality metrics + +The mzQC format can organize data into `runQuality` and `setQuality` sections, with `runQuality` used to store metrics corresponding to individual runs and `setQuality` capturing metrics for collections of runs. +This distinction helps in organizing and analyzing data at both granular and holistic levels. +Quality metrics in mzQC capture data characteristics and processing outcomes. + +### Metrics for individual runs + +Each run is represented by its own `runQuality`, with metrics specific to that run. +For instance: + +``` +"runQualities": [ + { + "metadata": { + "inputFiles": [ + { + "location": "file://tmp/GCMS-ToF-sample-10.mzML", + "name": "GCMS-ToF-sample-10", + "fileFormat": { + "accession": "MS:1000584", + "name": "mzML format" + }, + "fileProperties": [ + { + "accession": "MS:1000031", + "name": "instrument model", + "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" + } + ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-10.mztab", + "name": "GCMS-ToF-sample-10", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } + } + ] + }, + "qualityMetrics": [ + { + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 57, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } + } + ] + }, +] +``` + +This provides detailed information for each individual run, ensuring granularity in quality control. + +### Analysis of all runs + +For multiple runs, metrics are aggregated in the `setQuality` section. +This allows for analysis of batch effects, performance trends, and overall data quality. +For example: + +**Before batch correction:** + +``` +{ + "accession": "MS:4000092", + "name": "identified MS1 feature area principal component analysis result", + "description": "A table with the PCA results of identified MS1 feature areas.", + "value": { + "MS:4000086": ["GCMS-ToF-sample-10", "GCMS-ToF-sample-100", "GCMS-ToF-sample-101", ...], + "MS:4000081": [-3.3489633839, 0.4191257477, 6.8241553933, ...], + "MS:4000082": [-2.3414347017, 2.0552198422, 1.5142354815, ...], + "MS:4000083": [-1.486755263, -0.3965900879, 1.1636677021, ...], + "MS:4000084": [-0.2766203768, 1.7808802633, 0.1736233713, ...], + "MS:4000085": [-2.6836316103, -2.0202377954, -3.0888055462, ...], + "MS:4000089": [13, 16, 17, ...], + "MS:4000088": [4, 7, 7, ...] + } +} +``` + +**After batch correction:** + +``` +{ + "accession": "MS:4000094", + "name": "batch-corrected identified MS1 feature area principal component analysis result", + "description": "A table with the PCA results of identified MS1 feature areas after batch-correction.", + "value": { + "MS:4000086": ["GCMS-ToF-sample-10", "GCMS-ToF-sample-100", "GCMS-ToF-sample-101", ...], + "MS:4000081": [-0.4378513055, 0.041082478, 5.464116568, ...], + "MS:4000082": [-1.3379076029, 2.0719734906, 3.1049060343, ...], + "MS:4000083": [2.4957145183, 2.0074886436, 2.6374608754, ...], + "MS:4000084": [2.195431331, -1.3532219705, 1.9931159041, ...], + "MS:4000085": [0.7936133863, -0.1016825037, -0.9434314272, ...], + "MS:4000089": [13, 16, 17, ...], + "MS:4000088": [4, 7, 7, ...] + } +} +``` + +This specific QC metric is a table metric, with various columns represented by controlled vocabulary (CV) terms. +Each column corresponds to a specific aspect of the PCA results, such as the run names (`MS:4000086`), principal component values (`MS:4000081`, `MS:4000082`, en `MS:4000083`), batch labels (`MS:4000088`), or injection sequence labels (`MS:4000089`). + +### Comparing metrics + +The structured PCA results in mzQC allow side-by-side comparison of metrics before and after batch correction. + +before | after +--- | --- +![PCA before batch correction](../../pages/figures/example_batch_correction_before.png) | ![PCA before after correction](../../pages/figures/example_batch_correction_after.png) + +This facilitates: +- Quantitative assessment of batch correction effectiveness. +- Visualization of improvements via PCA plots. +- Identification of residual batch effects. + +This example highlights how mzQC can streamline quality control processes in metabolomics and foster collaboration through standardized and transparent reporting. diff --git a/docs/pages/worked-examples/example_qc2_longitudinal.md b/docs/pages/worked-examples/example_qc2_longitudinal.md new file mode 100644 index 00000000..d9e45bb7 --- /dev/null +++ b/docs/pages/worked-examples/example_qc2_longitudinal.md @@ -0,0 +1,222 @@ +--- +layout: page +title: "Tracking Instrument Performance with mzQC" +permalink: /examples/example_qc2_longitudinal/ +--- + +This document outlines the utilization of an mzQC file for quality control (QC) of a mass spectrometry proteomics experiment. +The mzQC file discussed here is derived from a QC2 sample, following protocols established in the publication, [QCloud: A cloud-based quality control system for mass spectrometry-based proteomics laboratories](https://doi.org/10.1371/journal.pone.0189209). +A QC2 sample is defined as a high complexity sample that mimics real samples analyzed in a proteomics laboratory, and is meant to be injected 1–5 times per week as a sample to test system suitability. + +Here we demonstrate how real-life QC metrics are calculated for a single mass spectrometry run using tools such as QCloud. +You can view the complete structure of this mzQC example [here](https://github.com/HUPO-PSI/mzQC/tree/main/specification_documents/examples/example_qc2_longitudinal.mzQC). + +## File description + +Our mzQC file example provides a detailed description of its contents and purpose, which allows users to understand the context and relevance of the QC metrics: + +```json +"description": "This is an example of an mzQC file produced from a proteomics QC2 sample. 20 ug dried Pierce HeLa protein digest standard from Thermo Fisher Scientific (Part number: 88329) are dissolved in 200 uL of 0.1% formic acid in water to a final concentration of 100 ng/uL. A total amount of 1 uL (100ng) is injected per analysis.", +``` + +## Input files specification + +The mzQC file lists necessary input files including both the raw mass spectrometry data file (mzML) and the peptide identification data file (mzIdentML). +The latter is required for deriving ID-based QC metrics later on. + +```json +"inputFiles": [ + { + "location": "file://tmp/QC2_18052020.mzML", + "name": "QC2_18052020_mzML", + "fileFormat": { + "accession": "MS:1000584", + "name": "mzML format" + }, + "fileProperties": [ + { + "accession": "MS:1000747", + "name": "completion time", + "value": "2020-05-18 09:20:48" + }, + { + "accession": "MS:1000569", + "name": "SHA-1", + "value": "fbe692c887404179518089abc670484c" + }, + { + "accession": "MS:1000031", + "name": "instrument model", + "value": "LTQ Orbitrap Velos" + } + ] + }, + { + "location": "file://tmp/QC2_18052020.mzid", + "name": "QC2_18052020_mzId", + "fileFormat": { + "accession": "MS:1002073", + "name": "mzIdentML format" + } + } +], +``` + +## Metrics calculation + +First, the mzQC file includes single-value metrics that provide quantifiable data on the MS data acquisition process, such as the number of MS2 spectra, identified spectra, peptides, and proteins: + +```json +{ + "accession": "MS:4000060", + "name": "number of MS2 spectra", + "description": "The number of MS2 events in the run.", + "value": 62299, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } +}, +{ + "accession": "MS:1003251", + "name": "count of identified spectra", + "description": "The number of spectra that pass the threshold to be considered identified with sufficient confidence.", + "value": 24765, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } +}, +{ + "accession": "MS:1003250", + "name": "count of identified peptidoforms", + "description": "The number of peptidoforms that pass the threshold to be considered identified with sufficient confidence.", + "value": 22241, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } +}, +{ + "accession": "MS:1002404", + "name": "count of identified proteins", + "description": "The number of proteins that have been identified, which must match the number of groups that pass the threshold in the file.", + "value": "5504", + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } +}, +``` + +Next, the file includes metrics on precursor mass accuracies and sample intensities for selected peptides from the QC2 sample: + +```json +{ + "accession": "MS:4000078", + "name": "QC2 sample mass accuracies", + "description": "Observed mass accuracy for the peptides of a QC2 sample measurement. The table should contain the peptides as described in the QC2 sample metric term, missing are interpreted as not detected.", + "value": { + "MS:1003169": [ + "YAEAVTR", + "STLTDSLVC[Carbamidomethyl]K", + "SLADELALVDVLEDK", + "NPDDITNEEYGEFYK", + "LAVDEEENADNNTK", + "FEELNMDLFR", + "EAALSTALSEK", + "DDVAQTDLLQIDPNFGSK", + "RFPGYDSESK", + "EATTEFSVDAR", + "EQFLDGDGWTSR" + ], + "MS:4000072": [ + -0.2346854518740762, + -0.08024023890884578, + -0.1322012562867409, + -0.2259441806378488, + -0.10596535779273217, + 0.28345130855013684, + -0.08600783742175504, + -0.3683484942567654, + -0.03348194493295555, + -0.41789282666789496, + -0.12794363836212685 + ] + } +}, +{ + "accession": "MS:4000079", + "name": "QC2 sample intensities", + "description": "Observed intensities for the peptides of a QC2 sample measurement within 5 ppm and +/- 240 s RT tolerance. Different metrics of observed intensities are possible, at least one must be present. The table should contain the peptides as defined in the parent QC2 sample metric term, missing are interpreted as not detected.", + "value": { + "MS:1003169": [ + "YAEAVTR", + "STLTDSLVC[Carbamidomethyl]K", + "SLADELALVDVLEDK", + "NPDDITNEEYGEFYK", + "LAVDEEENADNNTK", + "FEELNMDLFR", + "EAALSTALSEK", + "DDVAQTDLLQIDPNFGSK", + "RFPGYDSESK", + "EATTEFSVDAR", + "EQFLDGDGWTSR" + ], + "MS:1001844": [ + 1234940000, + 922790000, + 80819100, + 478714000, + 254935000, + 52841200, + 243597000, + 24581800, + 707504000, + 129063000, + 205583000 + ] + } +} +``` + +These metrics are structured as tables within the mzQC document, with each row representing a peptide and columns detailing the specific metric values. + +## Controlled vocabulary definition + +All QC metrics in an mzQC file should be backed by a formal definition in a controlled vocabulary (CV) or ontology. +By default, mzQC sources its metrics from the [PSI-MS CV](https://github.com/HUPO-PSI/psi-ms-CV/). +For example, the "QC2 sample intensities" metric is formally defined in the PSI-MS CV as follows: + +``` +[Term] +id: MS:4000079 +name: QC2 sample intensities +def: "Observed intensities for the peptides of a QC2 sample measurement within 5 ppm and +/- 240 s RT tolerance. Different metrics of observed intensities are possible, at least one must be present. The table should contain the peptides as defined in the parent QC2 sample metric term, missing are interpreted as not detected." [PSI:MS] +is_a: MS:4000005 ! table +relationship: has_metric_category MS:4000076 ! QC2 sample metric +relationship: has_metric_category MS:4000008 ! ID based metric +relationship: has_column MS:1003169 ! proforma peptidoform sequence +relationship: has_optional_column MS:1001858 ! XIC area +relationship: has_optional_column MS:1001859 ! normalized XIC area +relationship: has_optional_column MS:1001844 ! MS1 feature area +relationship: has_optional_column MS:1001843 ! MS1 feature maximum intensity +relationship: has_optional_column MS:1003085 ! previous MSn-1 scan precursor intensity +``` + +This CV term is structured to capture multiple aspects of peptide detection and quantification, which include: + +- [ProForma](https://github.com/HUPO-PSI/ProForma) peptidoform sequence: Mandatory column denoting the peptides that were detected. +- Abundance measurements: Various optional columns can be used to record the peptide abundances using different strategies. Typically only one of those optional columns will be present. + +The example above records the peptide intensities based on the MS1 feature areas. Thus, the second column for the metric has name `MS:1001844`, corresponding to the definition of this metric. + +## Visualization and data analysis + +The structured data in mzQC allows for effective visualization and analysis, such as plotting trends across multiple peptides, samples, or experiments. +This can help identify any deviations or potential issues with the mass spectrometry process, prompting timely maintenance and calibration actions to maintain optimal performance. +For example, Levey-Jennings charts can be used to enable quick visual assessment of instrument stability or drift, critical for high-stakes or high-throughput proteomics workflows: + +![Levey-Jennings control chart](../../pages/figures/example_qc2_longitudinal_ljcc.png) + +This example demonstrates how QC information in mzQC files helps in monitoring instrument performance, ensuring that maintenance is proactive and timely, thereby preserving the integrity and effectiveness of subsequent analyses. diff --git a/docs/pages/worked-examples/metabo-batches.mzQC.md b/docs/pages/worked-examples/metabo-batches.mzQC.md deleted file mode 100644 index 86bca090..00000000 --- a/docs/pages/worked-examples/metabo-batches.mzQC.md +++ /dev/null @@ -1,90 +0,0 @@ ---- -layout: page -title: "Metabolomics batch runs example" -permalink: /examples/metabo-batches/ ---- - -Here, we describe details of a metabolomics mzQC JSON document used to describe a Studies' quality before and after batch correction methods are applied. -For description of the general structure of mzQC, see the Single-Run Example of mzQC. -Find the complete file at the bottom of this document or in the example folder. -The mzQC file is made from the acquisions of GC-ToF-MS polar metabolite data of an Arabidopsis nucleotype-plasmotype diallel study as described in [Improved batch correction in untargeted MS-based metabolomics](https://dx.doi.org/10.1007%2Fs11306-016-1015-8). - -``` - "description": "This dataset is based on the analysis of polar extracts from a nucleotype-plasmotype combination study of Arabidopsis for 58 different genotypes. For details of the used plant material we refer to Flood (2015). Analysis of the polar, derivatized metabolites by GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS) and processing of the data were done as described in Villafort Carvalho et al. (2015). Here, the number of metabolites (75) is much lower than in the other two data sets, partly because the focus was on the primary rather than the secondary metabolites. The number of samples was 240, with a percentage of non-detects of 16 %; the maximum fraction of non-detects in individual metabolites is 92 %. All metabolites were retained in the analysis. Four batches of 31-89 samples were employed, containing 2-6 QCs per batch, 14 in total." -``` -This example has, as the `description` eludes to, 240 runs, for which each a `qualityMetric` object is present in `qualityMetrics`, for sake of brevity only containing the number of successfully detected metabolites. -``` - { - "metadata": { - "inputFiles": [ - { - "location": "/tmp/GCMS-ToF-sample-10.mzML", - "name": "GCMS ToF sample 10", - "fileFormat": { - "accession": "MS:1000584", - "name": "mzML format" - }, - "fileProperties": [ - { - "accession": "MS:1000031", - "name": "instrument model", - "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" - } - ] - } - ], - "analysisSoftware": [ - { - "accession": "MS:1001058", - "name": "quality estimation by manual validation", - "version": "0", - "uri": "https://dx.doi.org/10.1021/pr201071t" - }, - { - "accession": "QC:0000000", - "name": "QCCaclulator", - "version": "0.9.0", - "uri": "qccalculator.readthedocs.io" - } - ] - }, - "qualityMetrics": [ - { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 57 - }, - ] - }, -... -``` -For the purpose of batch correction, next described is the set of all runs that are batch corrected. Hence, the `setQualities` field of `inputFiles` contains all regular runs, and the related metric is a principle component analysis of the peak area features of all batches' runs. - -``` - "qualityMetrics": [ - { - "accession": "QC:4000254", - "name": "Peak area feature PCA result", - "value": { - "Run name": ["GCMS ToF sample 10","GCMS ToF sample 100","GCMS ToF sample 101","GCMS ToF sample 102","GCMS ToF sample 103","GCMS ToF sample 104","GCMS ToF sample 106","GCMS ToF sample 107","GCMS ToF sample 108","GCMS ToF sample 109","GCMS ToF sample 11","GCMS ToF sample 110","GCMS ToF sample 111","GCMS ToF sample 112","GCMS ToF sample 113","GCMS ToF sample 114","GCMS ToF sample 115","GCMS ToF sample 116","GCMS ToF sample 117","GCMS ToF sample 118","GCMS ToF sample 119","GCMS ToF sample 12","GCMS ToF sample 120","GCMS ToF sample 121","GCMS ToF sample 122","GCMS ToF sample 123","GCMS ToF sample 124","GCMS ToF sample 125","GCMS ToF sample 126","GCMS ToF sample 127","GCMS ToF sample 128","GCMS ToF sample 129","GCMS ToF sample 13","GCMS ToF sample 130","GCMS ToF sample 132","GCMS ToF sample 133","GCMS ToF sample 134","GCMS ToF sample 135","GCMS ToF sample 136","GCMS ToF sample 137","GCMS ToF sample 138","GCMS ToF sample 139","GCMS ToF sample 14","GCMS ToF sample 140","GCMS ToF sample 141","GCMS ToF sample 142","GCMS ToF sample 143","GCMS ToF sample 144","GCMS ToF sample 145","GCMS ToF sample 146","GCMS ToF sample 147","GCMS ToF sample 148","GCMS ToF sample 149","GCMS ToF sample 15","GCMS ToF sample 150","GCMS ToF sample 151","GCMS ToF sample 152","GCMS ToF sample 153","GCMS ToF sample 154","GCMS ToF sample 155","GCMS ToF sample 156","GCMS ToF sample 157","GCMS ToF sample 158","GCMS ToF sample 159","GCMS ToF sample 16","GCMS ToF sample 160","GCMS ToF sample 161","GCMS ToF sample 162","GCMS ToF sample 163","GCMS ToF sample 164","GCMS ToF sample 165","GCMS ToF sample 166","GCMS ToF sample 167","GCMS ToF sample 168","GCMS ToF sample 169","GCMS ToF sample 17","GCMS ToF sample 170","GCMS ToF sample 171","GCMS ToF sample 172","GCMS ToF sample 173","GCMS ToF sample 177","GCMS ToF sample 178","GCMS ToF sample 179","GCMS ToF sample 18","GCMS ToF sample 180","GCMS ToF sample 181","GCMS ToF sample 182","GCMS ToF sample 183","GCMS ToF sample 184","GCMS ToF sample 185","GCMS ToF sample 186","GCMS ToF sample 187","GCMS ToF sample 188","GCMS ToF sample 189","GCMS ToF sample 19","GCMS ToF sample 190","GCMS ToF sample 191","GCMS ToF sample 192","GCMS ToF sample 193","GCMS ToF sample 195","GCMS ToF sample 196","GCMS ToF sample 197","GCMS ToF sample 198","GCMS ToF sample 199","GCMS ToF sample 2","GCMS ToF sample 20","GCMS ToF sample 200","GCMS ToF sample 201","GCMS ToF sample 202","GCMS ToF sample 203","GCMS ToF sample 204","GCMS ToF sample 205","GCMS ToF sample 206","GCMS ToF sample 207","GCMS ToF sample 208","GCMS ToF sample 209","GCMS ToF sample 21","GCMS ToF sample 210","GCMS ToF sample 211","GCMS ToF sample 212","GCMS ToF sample 213","GCMS ToF sample 214","GCMS ToF sample 216","GCMS ToF sample 217","GCMS ToF sample 218","GCMS ToF sample 219","GCMS ToF sample 22","GCMS ToF sample 220","GCMS ToF sample 221","GCMS ToF sample 222","GCMS ToF sample 223","GCMS ToF sample 224","GCMS ToF sample 225","GCMS ToF sample 226","GCMS ToF sample 227","GCMS ToF sample 228","GCMS ToF sample 229","GCMS ToF sample 23","GCMS ToF sample 230","GCMS ToF sample 231","GCMS ToF sample 232","GCMS ToF sample 233","GCMS ToF sample 234","GCMS ToF sample 235","GCMS ToF sample 236","GCMS ToF sample 238","GCMS ToF sample 239","GCMS ToF sample 24","GCMS ToF sample 25","GCMS ToF sample 26","GCMS ToF sample 27","GCMS ToF sample 28","GCMS ToF sample 29","GCMS ToF sample 3","GCMS ToF sample 30","GCMS ToF sample 32","GCMS ToF sample 33","GCMS ToF sample 34","GCMS ToF sample 35","GCMS ToF sample 36","GCMS ToF sample 37","GCMS ToF sample 38","GCMS ToF sample 39","GCMS ToF sample 4","GCMS ToF sample 40","GCMS ToF sample 41","GCMS ToF sample 42","GCMS ToF sample 43","GCMS ToF sample 44","GCMS ToF sample 45","GCMS ToF sample 46","GCMS ToF sample 47","GCMS ToF sample 48","GCMS ToF sample 49","GCMS ToF sample 5","GCMS ToF sample 50","GCMS ToF sample 51","GCMS ToF sample 52","GCMS ToF sample 53","GCMS ToF sample 54","GCMS ToF sample 55","GCMS ToF sample 56","GCMS ToF sample 57","GCMS ToF sample 58","GCMS ToF sample 59","GCMS ToF sample 6","GCMS ToF sample 60","GCMS ToF sample 61","GCMS ToF sample 62","GCMS ToF sample 63","GCMS ToF sample 64","GCMS ToF sample 65","GCMS ToF sample 66","GCMS ToF sample 68","GCMS ToF sample 69","GCMS ToF sample 7","GCMS ToF sample 70","GCMS ToF sample 71","GCMS ToF sample 72","GCMS ToF sample 73","GCMS ToF sample 74","GCMS ToF sample 75","GCMS ToF sample 76","GCMS ToF sample 77","GCMS ToF sample 78","GCMS ToF sample 79","GCMS ToF sample 8","GCMS ToF sample 80","GCMS ToF sample 81","GCMS ToF sample 82","GCMS ToF sample 83","GCMS ToF sample 84","GCMS ToF sample 87","GCMS ToF sample 88","GCMS ToF sample 89","GCMS ToF sample 9","GCMS ToF sample 90","GCMS ToF sample 91","GCMS ToF sample 92","GCMS ToF sample 93","GCMS ToF sample 94","GCMS ToF sample 95","GCMS ToF sample 96","GCMS ToF sample 97","GCMS ToF sample 98","GCMS ToF sample 99"], - "PCA Dimension 1": [-3.3489633839,0.4191257477,6.8241553933,-1.0808863947,-1.707045218,2.8308541748,-2.2338635322,3.9699078343,-2.4770395336,-2.7332267846,-0.4470879071,-5.1985965443,-1.6871799846,-0.162214613,4.4931694088,1.065013029,-1.1940566219,4.1964218311,-4.9229903804,-0.0487967333,7.9232129003,0.2905566121,-2.4167956848,4.188667538,-0.2907648229,-0.9276300068,2.8475911731,-2.968729106,4.1660313629,-1.137933623,1.7420100896,4.759143556,-0.3069984724,0.3569010485,-4.0831272735,3.5694159259,2.2713740735,-5.0789607892,-0.0752693899,7.1581925537,0.828962944,-1.5693378796,-5.1842079165,0.3652225255,1.2012539074,0.7432225587,-0.0185043171,-2.9830231055,-1.0151965987,-2.6590623404,1.1782955448,5.3186313176,-10.4677770954,7.2263723602,2.3232291491,3.8652035606,6.025908917,1.5578940537,-1.8630675831,2.4299328853,2.4489501744,-8.1272401542,-6.9339250968,-2.6514879488,-10.498114593,-8.0560929327,-2.4843500653,-1.5591274019,-4.1491782662,-7.6513289916,-7.7606513161,-4.2396234647,-7.9197018596,-6.0399736461,-3.3695303241,-1.8478444188,-2.3881146016,-2.2744510576,-0.3913099263,-1.6048077914,-0.2399191721,-4.1136913613,-0.6269833457,-5.0090218488,0.5306315727,-6.592080735,-4.492378256,-1.3028620578,-3.8371703822,-5.2130536703,-5.4317236274,-0.5999563478,2.1531396916,-1.9443562481,-0.7331334459,0.951283388,2.7826978447,-2.2532581555,-0.0741762409,-7.0497329655,-4.278429051,0.0769809917,7.9025446164,-3.5982310916,-3.2004377118,-7.3783032825,-2.3113338329,-1.7110468372,-3.20605726,-3.6158552084,7.520231951,1.4600045217,-3.8326763159,6.1094439358,1.0450705098,-1.1646018992,1.0397856472,-0.2774277653,-3.6065836315,-1.776450852,1.7033047566,-1.9458179288,-0.2510462381,-2.4726347321,1.9418319684,-2.0328351118,4.9950994081,-0.8091622655,-1.2994065497,-1.5601348705,-4.1472603067,0.9442454758,-3.5628871304,-4.6960341411,0.7348968302,-3.3741246267,1.9625296323,-3.2913616085,3.9293009716,-1.205756014,2.8494074208,3.7449335931,-1.3034700542,1.8941360122,0.2289366469,-0.3611115399,-2.2606294339,-4.3259115467,-4.037708695,-0.9144311394,-4.6667650928,-4.0681783501,0.6306024972,-4.8651276138,-2.6822831119,3.5012376744,4.7247233268,2.4099708448,0.2868303919,0.6393485354,-0.5288303333,-0.9719860724,3.0923171347,-6.1153085456,7.2981571438,1.1822851458,1.3488446334,2.231647972,2.7491393016,12.0457639249,6.282702297,1.7760115076,2.1585026031,1.8310786124,-11.8407707681,3.8160350734,4.2813855441,9.1643828848,4.1860017961,6.5689740649,12.3831848323,7.481412766,1.3363157101,3.4447531681,3.849074158,-6.5830897773,4.6122127984,3.7304911054,0.1042706374,4.2398502663,4.9181056021,0.5174171321,7.5574701484,6.8105359833,4.1691413147,-1.1791599605,6.0136378152,2.0571260202,1.7062619383,3.5873517455,1.2681832303,3.0395313236,0.4216375015,2.4870567016,0.9305310838,2.0223972375,-1.9468972547,-0.7278680161,-3.4396024067,-1.3879392689,1.8532049653,-0.7323080554,-0.1044978744,3.618711788,1.0473173519,-3.234407891,5.1268898175,2.7572048852,-1.8963995901,-3.4274871811,-1.7860465161,4.2464436594,2.3680717944,1.6740603069,-2.928425603,10.0001640731], - "PCA Dimension 2": [-2.3414347017,2.0552198422,1.5142354815,2.9945511395,6.0701613531,3.3266278572,3.3685284856,0.5399655333,2.3932072785,2.7643008047,-4.4976917552,4.0508987872,1.4660293581,0.0770429575,0.0024804836,1.1879740902,0.5707980874,-1.3918382896,1.0451142023,3.5322514915,-2.5080634204,-1.9854748977,-1.0918833604,-0.5248062282,-0.7546478724,0.8834778808,1.7014956692,2.4943035973,1.6819956954,2.164453404,1.8319649453,0.8101455665,-1.5333999507,3.1578474235,1.3427308128,-1.9448531516,2.364325228,3.1655048258,-0.2917984184,-8.0143656151,-4.1139242264,2.7958020455,-1.8695850138,-3.4957487643,-2.7126585146,-6.6259650197,1.4678688788,1.860009365,1.5306572809,2.7205793212,-0.7433254297,-3.3517992711,-0.3683510015,-4.6520979386,-0.2969785081,-6.1260045659,-2.7918429522,-2.4112026192,0.5809935688,-2.4070162921,-6.2765335862,-3.566985763,1.8899075764,0.7159550768,0.2178688987,2.0647094711,-0.1057277641,-3.9440217112,-6.1913732752,-3.5142609684,-2.7538027387,-0.4912709915,-3.004320254,-2.2817738773,-3.6949715311,-6.9558846923,-3.0744193535,1.7548977324,-5.2636295072,-4.7378502816,1.8387353375,1.0740775321,0.1835648149,1.897957498,0.679158744,-0.3750873679,1.9841123762,0.6193101644,0.660805318,3.4699798867,0.5116066126,2.190893902,-0.555333107,-0.2790107249,-4.6845409886,1.8409696954,0.530709381,-2.1822527379,1.7141617973,-0.0011017748,2.3063334903,-0.188886904,-5.3206715922,4.4367196141,-1.3754645576,0.6046279987,0.138546764,2.4113359288,-0.4279627921,0.1660507663,-2.6017667638,1.8171734659,-1.9287317332,-0.4871874161,0.0066686902,-2.8455727834,-0.7671619426,0.8987028496,0.6110709048,2.7598142193,-4.6815935268,0.9227273089,-4.4617670261,3.304331427,-4.9056616075,0.8563141357,-5.8889824839,-2.998209467,1.7242970052,-1.2480321852,-0.975974124,1.8048862439,1.4810275414,-0.4489186938,-7.8716066565,1.8305754809,2.3758996966,-4.0840381076,0.511994141,2.3561564188,-1.8099415196,-6.9678750052,2.2163383495,-4.3832101315,-0.0977442974,0.4469612911,0.6190589068,-3.9923664824,-0.2537069808,-0.9517635634,-0.745099422,-3.8174845507,-0.6870928333,-6.9698275224,-4.824004353,3.1139341738,-0.4880301904,1.3030136002,2.8688932063,2.1926134768,2.6298741845,3.025650846,1.2350628205,-2.7446679861,0.1336670141,3.1024683047,4.9055041462,3.1173516042,1.5730926887,-0.5070724258,3.4016550643,4.0467956149,6.093295473,5.0591633712,-2.7620964198,2.5247364196,2.647086586,1.6895717109,2.5580686197,0.6806439599,-2.9500776533,2.41717624,5.0418393595,4.5406613701,5.5848945381,-5.8202052908,1.4384628468,2.4950964741,1.1487093353,3.1176371508,0.2318095042,4.2757365759,0.2310854792,0.9173859454,-0.2008158459,1.5141763073,-6.3773907519,-4.2728006741,-2.0448990134,-3.88337042,0.3256674661,3.5027264787,-0.5171001085,1.9175499599,4.6431566297,-5.1688101823,-0.339153104,1.4524116058,3.679482305,1.8253918947,3.0501141436,4.596802953,2.9918774591,-3.70235352,-1.8028466468,0.8723962872,1.6521201628,3.1369325927,3.1258090201,-5.7882477799,2.182551129,1.8413552942,1.0015138509,0.4502112672,4.1755869513,1.9181471533], - "PCA Dimension 3": [-1.486755263,-0.3965900879,1.1636677021,0.4218368225,0.6279504624,0.2787506494,0.4859709784,2.2673566673,1.3419932346,-0.6029531974,0.0264738709,0.1210826655,-0.9580036113,-0.399662916,2.3713223448,3.1825507983,2.520605116,-1.5236703016,-2.0860320842,0.1323864229,-1.6463719321,-2.4429804195,0.4138364442,1.3008876819,3.4981558052,3.6362225519,0.081043987,1.0122156378,0.3938019126,0.7976645154,0.7794141485,0.959752943,-3.7132336063,2.3439740591,-0.8625858404,1.791741973,1.5236595734,1.5675532231,0.0079893576,-1.7107311631,3.2602117215,0.7698946646,-0.4215726074,2.2741852328,2.5798029939,0.9805048612,1.3405782287,1.6911617993,1.8060535806,1.2790567434,1.6590662494,1.2181793678,-0.2107432521,-5.9904584463,1.53809143,-1.0033279918,0.4417725871,1.7128056955,2.4502353921,0.4828558561,0.8326262865,-3.981127079,-1.9137287517,-2.2263735093,-3.9891276301,0.3262778151,-2.1857826473,-1.9567649201,1.8440867941,-3.7656766736,-4.037478948,-0.7788136838,-5.185592749,0.2680087429,1.5587023154,-0.7157441253,2.3901013509,-0.8052396849,2.0517632033,-0.4879533262,0.0530671784,-0.2105810034,-2.7002555815,-3.0626289465,1.9458025121,2.4022452508,0.9823209367,-2.0473003669,-0.8742348843,-0.1641980522,2.8442381951,2.9656207537,2.3052354842,2.8976270925,-0.7858774719,-0.0558701876,1.2198338665,1.7660043305,1.4689670126,0.2245921778,1.2642989407,-0.9735745956,-1.5579074257,1.286454285,-2.3623315276,-2.3023656978,-1.3121778839,-0.1465082872,2.7256178828,-1.765974423,-1.854691044,3.0529456864,3.3335193961,-3.3877463244,2.7927366281,4.9376180282,-0.8181841267,1.1165612318,-0.7714025885,0.533058856,4.4182956069,0.7681319913,2.3109508685,-1.6220365787,3.5282605601,3.7933422228,-2.006225506,3.1132839131,1.3618508505,1.3592252,0.3596705725,1.1003876276,1.9165579279,-0.205539836,2.5552211538,3.1718394172,1.6739331117,-0.1957722062,2.3547678884,1.9239197118,3.4735203895,3.6370827256,2.1447250745,4.856972227,2.330321779,2.2757798249,4.5178460302,0.9441327504,-4.1618707061,-1.7057040598,-1.8004566642,-2.8649081728,-2.3515415373,-0.0159179495,-2.7911718195,-2.7945172431,-2.4358855025,-0.1571510545,-4.2446172948,-0.6236937584,-4.9038117532,-2.2082239264,1.6166730051,0.3292655666,-3.6341940496,0.2933969087,-0.2030728319,-1.0423704741,0.2271753944,-5.6189815651,0.8678367603,-0.7796477169,-1.8928767613,-0.9950594629,-4.1288012632,-0.2688994277,-3.3734016679,-2.1717201086,0.4155345397,-0.5107364471,-8.3031694775,-2.7128050278,-0.5877460293,-1.2300092444,-0.4631463321,-0.8985672264,-0.1057844011,2.0658145023,-1.9044567629,1.6752432249,-1.9487552566,-2.283720799,-0.5256638754,1.2704269883,1.0245405146,-3.4973305234,0.8234502071,2.817842756,0.9093052226,1.3638511588,3.3107204798,1.7015161138,-0.3359203872,0.2777033654,-0.1842247635,0.2343154685,-3.5565747211,-1.3677633713,0.1746341638,-1.9822911116,-0.5654405766,0.5406554403,-1.1740038798,-5.8864479253,1.4858206407,-2.276237443,1.5351798599,-1.3299021983,-2.3492399815,-5.3349571543,0.7809367436,0.6709414194,1.235160356,-0.5123827017,-0.449581606,-1.348393423], - "PCA Dimension 4": [-0.2766203768,1.7808802633,0.1736233713,0.0138690699,-0.6287316786,-0.2886769486,-2.1754672639,-0.8820352473,-1.5557342637,-0.2442097885,-0.2540317107,-2.2939588397,1.6336153893,-1.9102123456,-1.2562109422,-2.8529809857,-1.3415328597,-1.0141819096,0.4602074967,-1.1313942722,-0.3736082111,0.6702313991,-5.2066102178,-2.216369313,-1.7784631342,-3.4200651724,-2.6621075614,-1.7063320187,-2.3851620001,-1.989957389,-1.4717258688,-1.7738746971,-0.4002628137,-3.1127883192,-0.6433369744,-3.4052156606,-3.0346732392,-2.332333378,-1.2321911808,-2.137956296,-3.3202333816,-2.2923066183,0.9441580922,-4.3340161065,-3.5957776469,-3.7459415598,-3.0837428107,-2.6012709668,-2.3125192337,-1.5021133084,-2.3768023565,-2.1086435888,-3.8668386752,-0.1607162346,-1.6938835722,-2.2322143572,-2.1251113576,-2.439061118,-1.8479459893,-2.7821292919,-2.1886461388,1.1022731571,-1.224409654,-0.2591354673,-2.3741801305,-1.6834357832,1.7403148816,2.9656921339,1.1756944192,1.8642252426,2.4558135206,0.5527130201,0.3949829861,0.764363734,1.8063277784,-2.6558298533,0.3350480027,-1.5472526781,1.2200304331,2.1502501293,0.2013914473,0.0446128905,-2.2163511715,-0.4826676842,3.3635828421,2.7893021313,1.3628919314,0.1811456416,2.5397000883,-2.7494475814,1.5011960086,-0.5186530101,2.1006829023,1.7803073747,-0.6398068751,-1.2446598297,3.0496263459,-1.4896127306,-0.0608320016,1.6431227012,0.6647613968,0.919778263,1.5596656954,-0.4105861083,-0.2108989457,-0.5647282858,1.2191495587,-0.0358405263,0.5650551566,0.4731532887,0.3196517915,-0.7448972808,1.6036461331,-0.7345159861,0.7508243028,1.6400808421,-0.0380485698,1.3164500551,1.9382638257,0.8358360539,4.0436066873,1.2189799844,2.0622353359,0.3583357985,5.3287093962,-0.0497758655,-1.0926718535,1.6865399052,2.403880588,5.3689165072,4.8689264793,2.1790882036,1.719411485,3.4278663476,3.9113103891,0.2026848412,2.8865514553,-1.2054755078,2.9986990389,2.6179489964,4.0573098117,2.4088738718,1.7383306698,6.185028542,3.6052976034,2.6810055072,2.9970703579,-1.5940529365,0.7269170791,-1.1528825656,-0.644418421,0.9163095137,1.1829633313,-3.0918546206,0.584744672,1.6520310552,0.7627244549,0.2326803026,2.9424630163,0.5854472306,2.5356643898,1.5422943809,-0.220200397,-0.3396047961,1.9788161348,0.6886351975,0.521658645,0.939633228,0.5924712314,1.5269837156,0.4775058009,-0.382558746,0.3350931701,0.0923630787,-2.8369673938,0.6990785044,0.7704581882,-0.3077553452,0.568508925,-0.9561704562,0.663821978,0.429564779,-0.3838969774,0.5893210076,-0.2539882181,-1.4676653354,-0.467939408,-0.2546326038,-1.4623508149,-0.6729554697,-0.3872129033,-0.5683832081,-0.9728904837,-0.545623443,-0.0633339111,0.7293068893,-1.1935029485,-2.4331475731,-0.9628147014,-2.1852229245,0.0954276292,-0.907545975,1.00641931,-0.0094860372,-0.5632824368,-2.0720054668,1.1997311453,1.4841864461,-0.8744412446,2.2765271257,-0.1846044509,-1.6476546693,-0.5551321564,0.8974793563,-0.6290302854,0.7035319315,1.6503138499,0.7951019004,1.6767869214,-2.5899869348,-0.0665740263,0.9382835235,-0.0915345042,2.1003243699,0.3337123246,0.2758586347], - "PCA Dimension 5": [-2.6836316103,-2.0202377954,-3.0888055462,-3.1615028096,-1.0645121408,-0.686733902,0.1051308721,-2.3134531669,-1.1276840195,1.8919443277,-2.9226873102,0.5952255875,0.3232282117,0.7725490363,-1.8064125554,-1.4637668335,-2.0709170197,1.3225350747,1.2844101582,1.4209488835,3.7069651623,-0.4833892703,0.5180034387,-0.1330345948,-1.4784853975,-0.8807304644,1.6530240203,1.4782093821,2.197244834,2.0832185798,1.5401349816,1.6409797488,0.1029089983,0.9573769402,1.3367078548,1.1448593574,1.7747503893,1.3016871546,2.0881877878,3.6816726786,-0.2690222482,1.3271491459,-3.3130750572,1.3262078716,-0.4466047384,-0.6615233491,0.6807036833,0.9845815196,0.9393474261,2.0492333692,1.9456467956,0.2936419622,2.2550001021,-0.2801230095,1.5061875104,2.1520620744,1.8630877773,0.6260359437,0.2565193734,2.1940299386,1.1431797641,-1.7350367593,0.427214186,0.9984204184,-1.4720971465,-0.6012641273,0.4456773467,2.2815484129,-0.767266954,-0.9683302993,-1.7176716072,0.1342994312,-0.7939013687,1.1087064877,0.6836685802,-0.9657873707,-1.4284672427,1.2224541266,0.9030583042,0.8109339202,2.6171052658,2.0017429403,2.2682132521,-2.1849916838,2.4513609731,0.2912862822,2.6616245562,1.3273360604,1.9136171388,2.0250449257,0.0474925911,-0.7726885193,0.6173259359,0.926906868,-3.7568973698,3.0393061215,3.393006097,1.917486867,3.2310468001,0.9071759103,1.3964680171,1.235102502,3.0988192364,2.2933548105,-1.1522884297,0.3531654301,1.3215432284,2.9519955985,-0.021108574,1.2585524089,2.6362955886,0.3919919469,-0.0916750612,4.8119878251,0.9644206323,-0.2621033429,-3.7615748467,2.2822443376,0.0284772386,1.5799023679,-0.9046583955,0.5442315987,0.087252778,-0.1811988155,0.9822612718,-0.2593701379,-3.091153702,-0.3090633092,2.2723279914,0.9315060625,0.795611678,2.7205648778,1.3117141809,0.8205411031,1.2576570962,0.2272574844,1.7667666266,-1.5546577702,1.4668412065,1.217010192,0.8898062475,0.5441170332,1.8990889802,1.4416008705,1.8175907624,1.2138829088,-0.4948531237,-3.7852453324,-0.629978818,-1.6914183234,0.1849671722,-0.8255348305,0.3417951204,-1.8894297218,-1.1934677141,-2.8845430469,-4.9050003336,-2.7474316741,-1.6930147231,-1.9464306679,-0.7507302543,-1.0565488914,-3.5677178123,-1.8055868386,-1.3740948973,-2.7203785109,-1.68999888,-2.2914266649,-3.4133182417,1.6228278208,-1.212803682,-1.2665147761,-0.8108345822,-0.6226735532,1.3484133563,-0.1543830735,-0.7384427849,0.0727835086,-3.6127909532,-0.52484856,3.0053390042,1.248744243,0.4525774397,-0.1374732779,0.7084067136,-1.3116009746,-1.9873870587,-1.4555852939,0.6550334495,-0.8633308878,0.259757384,-0.2792181262,0.0970819499,-1.4784912355,-1.5643310163,-0.1120417082,-2.7115775789,-1.8749005428,-2.2827337466,-3.2707525227,-3.2655013024,-0.763694625,-0.7573739042,0.3109746714,0.5657467782,0.4427234822,-0.5928987658,0.3598305612,0.2859347754,0.698730761,0.8382571087,-0.4142894615,-1.1832546851,1.0387083823,-3.7616868145,-3.2920619163,-4.607572506,-1.7923744262,-2.5094884481,2.6458743956,-3.1945346213,-1.5206052079,-3.0007577017,-1.6545045575,-0.8148747906,0.7498869276], - "Injection sequence number": [13,16,17,18,19,20,22,23,24,25,14,26,27,28,29,30,31,32,33,34,35,15,36,37,38,39,40,41,42,43,44,45,16,46,48,49,50,51,52,53,54,55,17,56,57,58,59,60,61,62,63,64,65,18,66,67,68,69,70,71,72,76,77,78,19,79,80,81,82,83,84,85,86,87,88,20,89,90,91,92,4,5,6,21,7,8,9,10,11,12,13,14,15,16,22,17,18,19,20,22,23,24,25,26,5,23,27,28,29,30,31,32,33,34,35,36,24,37,38,39,40,41,43,44,45,46,25,47,48,49,50,51,52,53,54,55,56,26,57,58,59,60,61,62,63,65,66,27,28,29,30,31,32,6,33,2,3,4,5,6,7,8,9,7,10,11,12,13,14,15,16,17,18,19,8,20,21,22,23,24,25,26,27,28,29,9,30,31,32,33,34,35,36,38,39,10,40,41,42,43,44,45,46,47,48,49,11,50,51,52,53,54,3,4,5,12,6,7,8,9,10,11,12,13,14,15], - "Batch label": [4,7,7,7,7,7,7,7,7,7,4,7,7,7,7,7,7,7,7,7,7,4,7,7,7,7,7,7,7,7,7,7,4,7,7,7,7,7,7,7,7,7,4,7,7,7,7,7,7,7,7,7,7,4,7,7,7,7,7,7,7,7,7,7,4,7,7,7,7,7,7,7,7,7,7,4,7,7,7,7,10,10,10,4,10,10,10,10,10,10,10,10,10,10,4,10,10,10,10,10,10,10,10,10,4,4,10,10,10,10,10,10,10,10,10,10,4,10,10,10,10,10,10,10,10,10,4,10,10,10,10,10,10,10,10,10,10,4,10,10,10,10,10,10,10,10,10,4,4,4,4,4,4,4,4,5,5,5,5,5,5,5,5,4,5,5,5,5,5,5,5,5,5,5,4,5,5,5,5,5,5,5,5,5,5,4,5,5,5,5,5,5,5,5,5,4,5,5,5,5,5,5,5,5,5,5,4,5,5,5,5,5,7,7,7,4,7,7,7,7,7,7,7,7,7,7] - } - }, -``` -The metric describes the results of a PCA in the form of a table. Each contributing run is named in the `Run name` column, at least two dimensions of PC are to be reported in the next columns, and optionally, for better visualisations, `Batch label` and `Injection sequence number` columns provide additional annotations to the included runs. - -With a corresponding metric after batch correction methods are applied, a side-by-side comparison of the batch correction results can be easily achieved. - -before | after ---- | --- -![Metabo PCA before batch correction](../../pages/figures/MetaboPCAbefore.png) | ![Metabo PCA before after correction](../../pages/figures/MetaboPCAafter.png) - - -### This is the mzQC file once again, in full: -**[metabo-batches.mzQC](https://github.com/HUPO-PSI/mzQC/tree/main/specification_documents/examples/metabo-batches.mzQC)** \ No newline at end of file diff --git a/specification_documents/examples/metabo-batches.mzQC b/specification_documents/examples/example_batch_correction.mzQC similarity index 53% rename from specification_documents/examples/metabo-batches.mzQC rename to specification_documents/examples/example_batch_correction.mzQC index edd3225b..fd3294d8 100644 --- a/specification_documents/examples/metabo-batches.mzQC +++ b/specification_documents/examples/example_batch_correction.mzQC @@ -1,17 +1,17 @@ { "mzQC": { "creationDate": "2020-12-09T11:04:16Z", + "version": "1.0.0", "contactName": "Mathias Walzer", "contactAddress": "walzer@ebi.ac.uk", - "version": "1.0.0", - "description": "This dataset is based on the analysis of polar extracts from a nucleotype-plasmotype combination study of Arabidopsis for 58 different genotypes. For details of the used plant material we refer to Flood (2015). Analysis of the polar, derivatized metabolites by GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS) and processing of the data were done as described in Villafort Carvalho et al. (2015). Here, the number of metabolites (75) is much lower than in the other two data sets, partly because the focus was on the primary rather than the secondary metabolites. The number of samples was 240, with a percentage of non-detects of 16 %; the maximum fraction of non-detects in individual metabolites is 92 %. All metabolites were retained in the analysis. Four batches of 31-89 samples were employed, containing 2-6 QCs per batch, 14 in total.", + "description": "This is a metabolomics batch-correction use-case study for mzQC using the method described in 'Improved batch correction in untargeted MS-based metabolomics' by Wehrens, et al. (2016) [https://doi.org/10.1007%2Fs11306-016-1015-8]. The data comes from set3 of the supplementary material.", "runQualities": [ { "metadata": { "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-10.mzML", - "name": "GCMS ToF sample 10", + "name": "GCMS-ToF-sample-10", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -23,29 +23,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-10.mztab", + "name": "GCMS-ToF-sample-10", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 57 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 57, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -54,7 +69,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-100.mzML", - "name": "GCMS ToF sample 100", + "name": "GCMS-ToF-sample-100", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -66,29 +81,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-100.mztab", + "name": "GCMS-ToF-sample-100", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 62 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 62, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -97,7 +127,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-101.mzML", - "name": "GCMS ToF sample 101", + "name": "GCMS-ToF-sample-101", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -109,29 +139,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-101.mztab", + "name": "GCMS-ToF-sample-101", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 63 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 63, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -140,7 +185,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-102.mzML", - "name": "GCMS ToF sample 102", + "name": "GCMS-ToF-sample-102", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -152,29 +197,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-102.mztab", + "name": "GCMS-ToF-sample-102", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 60 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 60, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -183,7 +243,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-103.mzML", - "name": "GCMS ToF sample 103", + "name": "GCMS-ToF-sample-103", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -195,29 +255,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-103.mztab", + "name": "GCMS-ToF-sample-103", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 65 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 65, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -226,7 +301,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-104.mzML", - "name": "GCMS ToF sample 104", + "name": "GCMS-ToF-sample-104", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -238,29 +313,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-104.mztab", + "name": "GCMS-ToF-sample-104", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 65 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 65, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -269,7 +359,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-106.mzML", - "name": "GCMS ToF sample 106", + "name": "GCMS-ToF-sample-106", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -281,29 +371,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-106.mztab", + "name": "GCMS-ToF-sample-106", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 64 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 64, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -312,7 +417,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-107.mzML", - "name": "GCMS ToF sample 107", + "name": "GCMS-ToF-sample-107", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -324,29 +429,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-107.mztab", + "name": "GCMS-ToF-sample-107", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 65 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 65, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -355,7 +475,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-108.mzML", - "name": "GCMS ToF sample 108", + "name": "GCMS-ToF-sample-108", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -367,29 +487,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-108.mztab", + "name": "GCMS-ToF-sample-108", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 64 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 64, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -398,7 +533,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-109.mzML", - "name": "GCMS ToF sample 109", + "name": "GCMS-ToF-sample-109", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -410,29 +545,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-109.mztab", + "name": "GCMS-ToF-sample-109", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 62 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 62, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -441,7 +591,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-11.mzML", - "name": "GCMS ToF sample 11", + "name": "GCMS-ToF-sample-11", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -453,29 +603,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-11.mztab", + "name": "GCMS-ToF-sample-11", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 61 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 61, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -484,7 +649,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-110.mzML", - "name": "GCMS ToF sample 110", + "name": "GCMS-ToF-sample-110", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -496,29 +661,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-110.mztab", + "name": "GCMS-ToF-sample-110", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 65 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 65, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -527,7 +707,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-111.mzML", - "name": "GCMS ToF sample 111", + "name": "GCMS-ToF-sample-111", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -539,29 +719,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-111.mztab", + "name": "GCMS-ToF-sample-111", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 57 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 57, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -570,7 +765,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-112.mzML", - "name": "GCMS ToF sample 112", + "name": "GCMS-ToF-sample-112", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -582,29 +777,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-112.mztab", + "name": "GCMS-ToF-sample-112", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 63 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 63, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -613,7 +823,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-113.mzML", - "name": "GCMS ToF sample 113", + "name": "GCMS-ToF-sample-113", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -625,29 +835,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-113.mztab", + "name": "GCMS-ToF-sample-113", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 69 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 69, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -656,7 +881,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-114.mzML", - "name": "GCMS ToF sample 114", + "name": "GCMS-ToF-sample-114", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -668,29 +893,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-114.mztab", + "name": "GCMS-ToF-sample-114", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 66 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 66, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -699,7 +939,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-115.mzML", - "name": "GCMS ToF sample 115", + "name": "GCMS-ToF-sample-115", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -711,29 +951,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-115.mztab", + "name": "GCMS-ToF-sample-115", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 60 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 60, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -742,7 +997,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-116.mzML", - "name": "GCMS ToF sample 116", + "name": "GCMS-ToF-sample-116", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -754,29 +1009,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-116.mztab", + "name": "GCMS-ToF-sample-116", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 66 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 66, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -785,7 +1055,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-117.mzML", - "name": "GCMS ToF sample 117", + "name": "GCMS-ToF-sample-117", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -797,29 +1067,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-117.mztab", + "name": "GCMS-ToF-sample-117", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 63 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 63, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -828,7 +1113,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-118.mzML", - "name": "GCMS ToF sample 118", + "name": "GCMS-ToF-sample-118", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -840,29 +1125,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-118.mztab", + "name": "GCMS-ToF-sample-118", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 65 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 65, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -871,7 +1171,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-119.mzML", - "name": "GCMS ToF sample 119", + "name": "GCMS-ToF-sample-119", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -883,29 +1183,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-119.mztab", + "name": "GCMS-ToF-sample-119", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 66 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 66, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -914,7 +1229,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-12.mzML", - "name": "GCMS ToF sample 12", + "name": "GCMS-ToF-sample-12", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -926,29 +1241,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-12.mztab", + "name": "GCMS-ToF-sample-12", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 60 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 60, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -957,7 +1287,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-120.mzML", - "name": "GCMS ToF sample 120", + "name": "GCMS-ToF-sample-120", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -969,29 +1299,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-120.mztab", + "name": "GCMS-ToF-sample-120", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 60 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 60, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -1000,7 +1345,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-121.mzML", - "name": "GCMS ToF sample 121", + "name": "GCMS-ToF-sample-121", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -1012,29 +1357,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-121.mztab", + "name": "GCMS-ToF-sample-121", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 66 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 66, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -1043,7 +1403,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-122.mzML", - "name": "GCMS ToF sample 122", + "name": "GCMS-ToF-sample-122", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -1055,29 +1415,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-122.mztab", + "name": "GCMS-ToF-sample-122", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 61 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 61, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -1086,7 +1461,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-123.mzML", - "name": "GCMS ToF sample 123", + "name": "GCMS-ToF-sample-123", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -1098,29 +1473,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-123.mztab", + "name": "GCMS-ToF-sample-123", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 67 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 67, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -1129,7 +1519,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-124.mzML", - "name": "GCMS ToF sample 124", + "name": "GCMS-ToF-sample-124", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -1141,29 +1531,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-124.mztab", + "name": "GCMS-ToF-sample-124", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 66 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 66, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -1172,7 +1577,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-125.mzML", - "name": "GCMS ToF sample 125", + "name": "GCMS-ToF-sample-125", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -1184,29 +1589,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-125.mztab", + "name": "GCMS-ToF-sample-125", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 58 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 58, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -1215,7 +1635,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-126.mzML", - "name": "GCMS ToF sample 126", + "name": "GCMS-ToF-sample-126", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -1227,29 +1647,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-126.mztab", + "name": "GCMS-ToF-sample-126", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 65 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 65, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -1258,7 +1693,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-127.mzML", - "name": "GCMS ToF sample 127", + "name": "GCMS-ToF-sample-127", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -1270,29 +1705,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-127.mztab", + "name": "GCMS-ToF-sample-127", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 66 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 66, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -1301,7 +1751,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-128.mzML", - "name": "GCMS ToF sample 128", + "name": "GCMS-ToF-sample-128", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -1313,29 +1763,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-128.mztab", + "name": "GCMS-ToF-sample-128", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 64 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 64, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -1344,7 +1809,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-129.mzML", - "name": "GCMS ToF sample 129", + "name": "GCMS-ToF-sample-129", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -1356,29 +1821,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-129.mztab", + "name": "GCMS-ToF-sample-129", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 63 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 63, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -1387,7 +1867,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-13.mzML", - "name": "GCMS ToF sample 13", + "name": "GCMS-ToF-sample-13", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -1399,29 +1879,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-13.mztab", + "name": "GCMS-ToF-sample-13", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 62 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 62, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -1430,7 +1925,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-130.mzML", - "name": "GCMS ToF sample 130", + "name": "GCMS-ToF-sample-130", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -1442,29 +1937,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-130.mztab", + "name": "GCMS-ToF-sample-130", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 66 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 66, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -1473,7 +1983,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-132.mzML", - "name": "GCMS ToF sample 132", + "name": "GCMS-ToF-sample-132", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -1485,29 +1995,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-132.mztab", + "name": "GCMS-ToF-sample-132", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 63 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 63, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -1516,7 +2041,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-133.mzML", - "name": "GCMS ToF sample 133", + "name": "GCMS-ToF-sample-133", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -1528,29 +2053,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-133.mztab", + "name": "GCMS-ToF-sample-133", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 66 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 66, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -1559,7 +2099,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-134.mzML", - "name": "GCMS ToF sample 134", + "name": "GCMS-ToF-sample-134", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -1571,29 +2111,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] - } - ], + }, + { + "location": "file://tmp/GCMS-ToF-sample-134.mztab", + "name": "GCMS-ToF-sample-134", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } + } + ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 67 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 67, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -1602,7 +2157,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-135.mzML", - "name": "GCMS ToF sample 135", + "name": "GCMS-ToF-sample-135", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -1614,29 +2169,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-135.mztab", + "name": "GCMS-ToF-sample-135", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 65 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 65, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -1645,7 +2215,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-136.mzML", - "name": "GCMS ToF sample 136", + "name": "GCMS-ToF-sample-136", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -1657,29 +2227,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-136.mztab", + "name": "GCMS-ToF-sample-136", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 66 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 66, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -1688,7 +2273,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-137.mzML", - "name": "GCMS ToF sample 137", + "name": "GCMS-ToF-sample-137", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -1700,29 +2285,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-137.mztab", + "name": "GCMS-ToF-sample-137", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 64 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 64, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -1731,7 +2331,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-138.mzML", - "name": "GCMS ToF sample 138", + "name": "GCMS-ToF-sample-138", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -1743,29 +2343,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-138.mztab", + "name": "GCMS-ToF-sample-138", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 64 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 64, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -1774,7 +2389,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-139.mzML", - "name": "GCMS ToF sample 139", + "name": "GCMS-ToF-sample-139", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -1786,29 +2401,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-139.mztab", + "name": "GCMS-ToF-sample-139", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 66 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 66, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -1817,7 +2447,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-14.mzML", - "name": "GCMS ToF sample 14", + "name": "GCMS-ToF-sample-14", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -1829,29 +2459,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-14.mztab", + "name": "GCMS-ToF-sample-14", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 53 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 53, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -1860,7 +2505,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-140.mzML", - "name": "GCMS ToF sample 140", + "name": "GCMS-ToF-sample-140", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -1872,29 +2517,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-140.mztab", + "name": "GCMS-ToF-sample-140", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 62 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 62, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -1903,7 +2563,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-141.mzML", - "name": "GCMS ToF sample 141", + "name": "GCMS-ToF-sample-141", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -1915,29 +2575,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-141.mztab", + "name": "GCMS-ToF-sample-141", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 67 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 67, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -1946,7 +2621,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-142.mzML", - "name": "GCMS ToF sample 142", + "name": "GCMS-ToF-sample-142", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -1958,29 +2633,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-142.mztab", + "name": "GCMS-ToF-sample-142", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 66 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 66, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -1989,7 +2679,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-143.mzML", - "name": "GCMS ToF sample 143", + "name": "GCMS-ToF-sample-143", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -2001,29 +2691,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-143.mztab", + "name": "GCMS-ToF-sample-143", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 68 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 68, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -2032,7 +2737,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-144.mzML", - "name": "GCMS ToF sample 144", + "name": "GCMS-ToF-sample-144", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -2044,29 +2749,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-144.mztab", + "name": "GCMS-ToF-sample-144", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 62 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 62, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -2075,7 +2795,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-145.mzML", - "name": "GCMS ToF sample 145", + "name": "GCMS-ToF-sample-145", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -2087,29 +2807,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-145.mztab", + "name": "GCMS-ToF-sample-145", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 62 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 62, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -2118,7 +2853,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-146.mzML", - "name": "GCMS ToF sample 146", + "name": "GCMS-ToF-sample-146", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -2130,29 +2865,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-146.mztab", + "name": "GCMS-ToF-sample-146", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 67 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 67, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -2161,7 +2911,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-147.mzML", - "name": "GCMS ToF sample 147", + "name": "GCMS-ToF-sample-147", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -2173,29 +2923,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-147.mztab", + "name": "GCMS-ToF-sample-147", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 68 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 68, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -2204,7 +2969,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-148.mzML", - "name": "GCMS ToF sample 148", + "name": "GCMS-ToF-sample-148", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -2216,29 +2981,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-148.mztab", + "name": "GCMS-ToF-sample-148", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 66 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 66, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -2247,7 +3027,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-149.mzML", - "name": "GCMS ToF sample 149", + "name": "GCMS-ToF-sample-149", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -2259,29 +3039,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-149.mztab", + "name": "GCMS-ToF-sample-149", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 64 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 64, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -2290,7 +3085,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-15.mzML", - "name": "GCMS ToF sample 15", + "name": "GCMS-ToF-sample-15", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -2302,29 +3097,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-15.mztab", + "name": "GCMS-ToF-sample-15", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 55 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 55, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -2333,7 +3143,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-150.mzML", - "name": "GCMS ToF sample 150", + "name": "GCMS-ToF-sample-150", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -2345,29 +3155,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-150.mztab", + "name": "GCMS-ToF-sample-150", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 64 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 64, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -2376,7 +3201,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-151.mzML", - "name": "GCMS ToF sample 151", + "name": "GCMS-ToF-sample-151", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -2388,29 +3213,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-151.mztab", + "name": "GCMS-ToF-sample-151", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 61 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 61, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -2419,7 +3259,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-152.mzML", - "name": "GCMS ToF sample 152", + "name": "GCMS-ToF-sample-152", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -2431,29 +3271,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-152.mztab", + "name": "GCMS-ToF-sample-152", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 67 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 67, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -2462,7 +3317,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-153.mzML", - "name": "GCMS ToF sample 153", + "name": "GCMS-ToF-sample-153", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -2474,29 +3329,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-153.mztab", + "name": "GCMS-ToF-sample-153", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 67 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 67, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -2505,7 +3375,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-154.mzML", - "name": "GCMS ToF sample 154", + "name": "GCMS-ToF-sample-154", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -2517,29 +3387,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-154.mztab", + "name": "GCMS-ToF-sample-154", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 64 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 64, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -2548,7 +3433,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-155.mzML", - "name": "GCMS ToF sample 155", + "name": "GCMS-ToF-sample-155", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -2560,29 +3445,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-155.mztab", + "name": "GCMS-ToF-sample-155", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 65 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 65, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -2591,7 +3491,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-156.mzML", - "name": "GCMS ToF sample 156", + "name": "GCMS-ToF-sample-156", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -2603,29 +3503,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-156.mztab", + "name": "GCMS-ToF-sample-156", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 65 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 65, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -2634,7 +3549,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-157.mzML", - "name": "GCMS ToF sample 157", + "name": "GCMS-ToF-sample-157", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -2646,29 +3561,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-157.mztab", + "name": "GCMS-ToF-sample-157", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 46 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 46, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -2677,7 +3607,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-158.mzML", - "name": "GCMS ToF sample 158", + "name": "GCMS-ToF-sample-158", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -2689,29 +3619,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-158.mztab", + "name": "GCMS-ToF-sample-158", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 52 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 52, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -2720,7 +3665,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-159.mzML", - "name": "GCMS ToF sample 159", + "name": "GCMS-ToF-sample-159", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -2732,29 +3677,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-159.mztab", + "name": "GCMS-ToF-sample-159", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 65 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 65, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -2763,7 +3723,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-16.mzML", - "name": "GCMS ToF sample 16", + "name": "GCMS-ToF-sample-16", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -2775,29 +3735,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-16.mztab", + "name": "GCMS-ToF-sample-16", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 49 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 49, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -2806,7 +3781,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-160.mzML", - "name": "GCMS ToF sample 160", + "name": "GCMS-ToF-sample-160", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -2818,29 +3793,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-160.mztab", + "name": "GCMS-ToF-sample-160", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 58 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 58, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -2849,7 +3839,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-161.mzML", - "name": "GCMS ToF sample 161", + "name": "GCMS-ToF-sample-161", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -2861,29 +3851,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-161.mztab", + "name": "GCMS-ToF-sample-161", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 58 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 58, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -2892,7 +3897,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-162.mzML", - "name": "GCMS ToF sample 162", + "name": "GCMS-ToF-sample-162", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -2904,29 +3909,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-162.mztab", + "name": "GCMS-ToF-sample-162", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 66 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 66, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -2935,7 +3955,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-163.mzML", - "name": "GCMS ToF sample 163", + "name": "GCMS-ToF-sample-163", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -2947,29 +3967,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-163.mztab", + "name": "GCMS-ToF-sample-163", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 63 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 63, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -2978,7 +4013,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-164.mzML", - "name": "GCMS ToF sample 164", + "name": "GCMS-ToF-sample-164", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -2990,29 +4025,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-164.mztab", + "name": "GCMS-ToF-sample-164", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 54 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 54, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -3021,7 +4071,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-165.mzML", - "name": "GCMS ToF sample 165", + "name": "GCMS-ToF-sample-165", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -3033,29 +4083,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-165.mztab", + "name": "GCMS-ToF-sample-165", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 53 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 53, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -3064,7 +4129,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-166.mzML", - "name": "GCMS ToF sample 166", + "name": "GCMS-ToF-sample-166", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -3076,29 +4141,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-166.mztab", + "name": "GCMS-ToF-sample-166", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 64 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 64, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -3107,7 +4187,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-167.mzML", - "name": "GCMS ToF sample 167", + "name": "GCMS-ToF-sample-167", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -3119,29 +4199,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-167.mztab", + "name": "GCMS-ToF-sample-167", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 50 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 50, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -3150,7 +4245,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-168.mzML", - "name": "GCMS ToF sample 168", + "name": "GCMS-ToF-sample-168", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -3162,29 +4257,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-168.mztab", + "name": "GCMS-ToF-sample-168", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 59 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 59, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -3193,7 +4303,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-169.mzML", - "name": "GCMS ToF sample 169", + "name": "GCMS-ToF-sample-169", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -3205,29 +4315,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-169.mztab", + "name": "GCMS-ToF-sample-169", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 62 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 62, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -3236,7 +4361,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-17.mzML", - "name": "GCMS ToF sample 17", + "name": "GCMS-ToF-sample-17", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -3248,29 +4373,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-17.mztab", + "name": "GCMS-ToF-sample-17", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 57 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 57, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -3279,7 +4419,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-170.mzML", - "name": "GCMS ToF sample 170", + "name": "GCMS-ToF-sample-170", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -3291,29 +4431,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-170.mztab", + "name": "GCMS-ToF-sample-170", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 63 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 63, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -3322,7 +4477,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-171.mzML", - "name": "GCMS ToF sample 171", + "name": "GCMS-ToF-sample-171", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -3334,29 +4489,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-171.mztab", + "name": "GCMS-ToF-sample-171", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 63 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 63, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -3365,7 +4535,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-172.mzML", - "name": "GCMS ToF sample 172", + "name": "GCMS-ToF-sample-172", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -3377,29 +4547,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-172.mztab", + "name": "GCMS-ToF-sample-172", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 67 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 67, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -3408,7 +4593,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-173.mzML", - "name": "GCMS ToF sample 173", + "name": "GCMS-ToF-sample-173", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -3420,29 +4605,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-173.mztab", + "name": "GCMS-ToF-sample-173", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 62 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 62, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -3451,7 +4651,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-177.mzML", - "name": "GCMS ToF sample 177", + "name": "GCMS-ToF-sample-177", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -3463,29 +4663,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-177.mztab", + "name": "GCMS-ToF-sample-177", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 66 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 66, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -3494,7 +4709,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-178.mzML", - "name": "GCMS ToF sample 178", + "name": "GCMS-ToF-sample-178", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -3506,29 +4721,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-178.mztab", + "name": "GCMS-ToF-sample-178", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 65 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 65, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -3537,7 +4767,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-179.mzML", - "name": "GCMS ToF sample 179", + "name": "GCMS-ToF-sample-179", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -3549,29 +4779,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-179.mztab", + "name": "GCMS-ToF-sample-179", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 66 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 66, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -3580,7 +4825,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-18.mzML", - "name": "GCMS ToF sample 18", + "name": "GCMS-ToF-sample-18", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -3592,29 +4837,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-18.mztab", + "name": "GCMS-ToF-sample-18", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 59 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 59, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -3623,7 +4883,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-180.mzML", - "name": "GCMS ToF sample 180", + "name": "GCMS-ToF-sample-180", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -3635,29 +4895,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-180.mztab", + "name": "GCMS-ToF-sample-180", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 64 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 64, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -3666,7 +4941,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-181.mzML", - "name": "GCMS ToF sample 181", + "name": "GCMS-ToF-sample-181", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -3678,29 +4953,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-181.mztab", + "name": "GCMS-ToF-sample-181", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 60 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 60, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -3709,7 +4999,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-182.mzML", - "name": "GCMS ToF sample 182", + "name": "GCMS-ToF-sample-182", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -3721,29 +5011,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-182.mztab", + "name": "GCMS-ToF-sample-182", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 62 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 62, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -3752,7 +5057,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-183.mzML", - "name": "GCMS ToF sample 183", + "name": "GCMS-ToF-sample-183", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -3764,29 +5069,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-183.mztab", + "name": "GCMS-ToF-sample-183", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 62 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 62, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -3795,7 +5115,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-184.mzML", - "name": "GCMS ToF sample 184", + "name": "GCMS-ToF-sample-184", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -3807,29 +5127,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-184.mztab", + "name": "GCMS-ToF-sample-184", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 63 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 63, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -3838,7 +5173,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-185.mzML", - "name": "GCMS ToF sample 185", + "name": "GCMS-ToF-sample-185", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -3850,29 +5185,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-185.mztab", + "name": "GCMS-ToF-sample-185", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 66 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 66, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -3881,7 +5231,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-186.mzML", - "name": "GCMS ToF sample 186", + "name": "GCMS-ToF-sample-186", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -3893,29 +5243,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-186.mztab", + "name": "GCMS-ToF-sample-186", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 61 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 61, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -3924,7 +5289,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-187.mzML", - "name": "GCMS ToF sample 187", + "name": "GCMS-ToF-sample-187", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -3936,29 +5301,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-187.mztab", + "name": "GCMS-ToF-sample-187", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 65 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 65, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -3967,7 +5347,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-188.mzML", - "name": "GCMS ToF sample 188", + "name": "GCMS-ToF-sample-188", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -3979,29 +5359,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-188.mztab", + "name": "GCMS-ToF-sample-188", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 69 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 69, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -4010,7 +5405,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-189.mzML", - "name": "GCMS ToF sample 189", + "name": "GCMS-ToF-sample-189", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -4022,29 +5417,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-189.mztab", + "name": "GCMS-ToF-sample-189", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 67 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 67, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -4053,7 +5463,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-19.mzML", - "name": "GCMS ToF sample 19", + "name": "GCMS-ToF-sample-19", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -4065,29 +5475,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-19.mztab", + "name": "GCMS-ToF-sample-19", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 58 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 58, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -4096,7 +5521,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-190.mzML", - "name": "GCMS ToF sample 190", + "name": "GCMS-ToF-sample-190", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -4108,29 +5533,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-190.mztab", + "name": "GCMS-ToF-sample-190", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 66 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 66, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -4139,7 +5579,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-191.mzML", - "name": "GCMS ToF sample 191", + "name": "GCMS-ToF-sample-191", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -4151,29 +5591,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-191.mztab", + "name": "GCMS-ToF-sample-191", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 67 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 67, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -4182,7 +5637,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-192.mzML", - "name": "GCMS ToF sample 192", + "name": "GCMS-ToF-sample-192", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -4194,29 +5649,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-192.mztab", + "name": "GCMS-ToF-sample-192", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 62 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 62, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -4225,7 +5695,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-193.mzML", - "name": "GCMS ToF sample 193", + "name": "GCMS-ToF-sample-193", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -4237,29 +5707,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-193.mztab", + "name": "GCMS-ToF-sample-193", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 70 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 70, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -4268,7 +5753,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-195.mzML", - "name": "GCMS ToF sample 195", + "name": "GCMS-ToF-sample-195", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -4280,29 +5765,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-195.mztab", + "name": "GCMS-ToF-sample-195", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 66 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 66, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -4311,7 +5811,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-196.mzML", - "name": "GCMS ToF sample 196", + "name": "GCMS-ToF-sample-196", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -4323,29 +5823,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-196.mztab", + "name": "GCMS-ToF-sample-196", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 61 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 61, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -4354,7 +5869,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-197.mzML", - "name": "GCMS ToF sample 197", + "name": "GCMS-ToF-sample-197", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -4366,29 +5881,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-197.mztab", + "name": "GCMS-ToF-sample-197", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 65 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 65, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -4397,7 +5927,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-198.mzML", - "name": "GCMS ToF sample 198", + "name": "GCMS-ToF-sample-198", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -4409,29 +5939,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-198.mztab", + "name": "GCMS-ToF-sample-198", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 68 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 68, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -4440,7 +5985,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-199.mzML", - "name": "GCMS ToF sample 199", + "name": "GCMS-ToF-sample-199", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -4452,29 +5997,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-199.mztab", + "name": "GCMS-ToF-sample-199", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 64 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 64, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -4483,7 +6043,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-2.mzML", - "name": "GCMS ToF sample 2", + "name": "GCMS-ToF-sample-2", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -4495,29 +6055,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-2.mztab", + "name": "GCMS-ToF-sample-2", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 60 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 60, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -4526,7 +6101,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-20.mzML", - "name": "GCMS ToF sample 20", + "name": "GCMS-ToF-sample-20", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -4538,29 +6113,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-20.mztab", + "name": "GCMS-ToF-sample-20", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 58 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 58, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -4569,7 +6159,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-200.mzML", - "name": "GCMS ToF sample 200", + "name": "GCMS-ToF-sample-200", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -4581,29 +6171,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-200.mztab", + "name": "GCMS-ToF-sample-200", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 63 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 63, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -4612,7 +6217,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-201.mzML", - "name": "GCMS ToF sample 201", + "name": "GCMS-ToF-sample-201", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -4624,29 +6229,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-201.mztab", + "name": "GCMS-ToF-sample-201", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 66 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 66, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -4655,7 +6275,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-202.mzML", - "name": "GCMS ToF sample 202", + "name": "GCMS-ToF-sample-202", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -4667,29 +6287,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-202.mztab", + "name": "GCMS-ToF-sample-202", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 67 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 67, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -4698,7 +6333,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-203.mzML", - "name": "GCMS ToF sample 203", + "name": "GCMS-ToF-sample-203", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -4710,29 +6345,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-203.mztab", + "name": "GCMS-ToF-sample-203", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 64 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 64, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -4741,7 +6391,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-204.mzML", - "name": "GCMS ToF sample 204", + "name": "GCMS-ToF-sample-204", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -4753,29 +6403,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-204.mztab", + "name": "GCMS-ToF-sample-204", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 66 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 66, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -4784,7 +6449,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-205.mzML", - "name": "GCMS ToF sample 205", + "name": "GCMS-ToF-sample-205", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -4796,29 +6461,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-205.mztab", + "name": "GCMS-ToF-sample-205", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 64 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 64, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -4827,7 +6507,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-206.mzML", - "name": "GCMS ToF sample 206", + "name": "GCMS-ToF-sample-206", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -4839,29 +6519,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-206.mztab", + "name": "GCMS-ToF-sample-206", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 63 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 63, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -4870,7 +6565,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-207.mzML", - "name": "GCMS ToF sample 207", + "name": "GCMS-ToF-sample-207", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -4882,29 +6577,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-207.mztab", + "name": "GCMS-ToF-sample-207", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 68 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 68, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -4913,7 +6623,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-208.mzML", - "name": "GCMS ToF sample 208", + "name": "GCMS-ToF-sample-208", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -4925,29 +6635,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-208.mztab", + "name": "GCMS-ToF-sample-208", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 69 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 69, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -4956,7 +6681,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-209.mzML", - "name": "GCMS ToF sample 209", + "name": "GCMS-ToF-sample-209", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -4968,29 +6693,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-209.mztab", + "name": "GCMS-ToF-sample-209", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 64 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 64, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -4999,7 +6739,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-21.mzML", - "name": "GCMS ToF sample 21", + "name": "GCMS-ToF-sample-21", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -5011,29 +6751,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-21.mztab", + "name": "GCMS-ToF-sample-21", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 64 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 64, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -5042,7 +6797,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-210.mzML", - "name": "GCMS ToF sample 210", + "name": "GCMS-ToF-sample-210", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -5054,29 +6809,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-210.mztab", + "name": "GCMS-ToF-sample-210", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 66 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 66, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -5085,7 +6855,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-211.mzML", - "name": "GCMS ToF sample 211", + "name": "GCMS-ToF-sample-211", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -5097,29 +6867,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-211.mztab", + "name": "GCMS-ToF-sample-211", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 64 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 64, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -5128,7 +6913,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-212.mzML", - "name": "GCMS ToF sample 212", + "name": "GCMS-ToF-sample-212", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -5140,29 +6925,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-212.mztab", + "name": "GCMS-ToF-sample-212", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 62 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 62, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -5171,7 +6971,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-213.mzML", - "name": "GCMS ToF sample 213", + "name": "GCMS-ToF-sample-213", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -5183,29 +6983,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-213.mztab", + "name": "GCMS-ToF-sample-213", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 70 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 70, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -5214,7 +7029,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-214.mzML", - "name": "GCMS ToF sample 214", + "name": "GCMS-ToF-sample-214", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -5226,29 +7041,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-214.mztab", + "name": "GCMS-ToF-sample-214", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 68 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 68, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -5257,7 +7087,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-216.mzML", - "name": "GCMS ToF sample 216", + "name": "GCMS-ToF-sample-216", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -5269,29 +7099,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-216.mztab", + "name": "GCMS-ToF-sample-216", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 67 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 67, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -5300,7 +7145,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-217.mzML", - "name": "GCMS ToF sample 217", + "name": "GCMS-ToF-sample-217", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -5312,29 +7157,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-217.mztab", + "name": "GCMS-ToF-sample-217", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 58 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 58, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -5343,7 +7203,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-218.mzML", - "name": "GCMS ToF sample 218", + "name": "GCMS-ToF-sample-218", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -5355,29 +7215,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-218.mztab", + "name": "GCMS-ToF-sample-218", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 69 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 69, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -5386,7 +7261,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-219.mzML", - "name": "GCMS ToF sample 219", + "name": "GCMS-ToF-sample-219", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -5398,29 +7273,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-219.mztab", + "name": "GCMS-ToF-sample-219", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 63 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 63, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -5429,7 +7319,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-22.mzML", - "name": "GCMS ToF sample 22", + "name": "GCMS-ToF-sample-22", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -5441,29 +7331,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-22.mztab", + "name": "GCMS-ToF-sample-22", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 59 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 59, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -5472,7 +7377,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-220.mzML", - "name": "GCMS ToF sample 220", + "name": "GCMS-ToF-sample-220", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -5484,29 +7389,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-220.mztab", + "name": "GCMS-ToF-sample-220", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 67 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 67, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -5515,7 +7435,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-221.mzML", - "name": "GCMS ToF sample 221", + "name": "GCMS-ToF-sample-221", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -5527,29 +7447,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-221.mztab", + "name": "GCMS-ToF-sample-221", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 67 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 67, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -5558,7 +7493,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-222.mzML", - "name": "GCMS ToF sample 222", + "name": "GCMS-ToF-sample-222", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -5570,29 +7505,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-222.mztab", + "name": "GCMS-ToF-sample-222", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 60 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 60, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -5601,7 +7551,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-223.mzML", - "name": "GCMS ToF sample 223", + "name": "GCMS-ToF-sample-223", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -5613,29 +7563,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-223.mztab", + "name": "GCMS-ToF-sample-223", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 63 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 63, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -5644,7 +7609,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-224.mzML", - "name": "GCMS ToF sample 224", + "name": "GCMS-ToF-sample-224", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -5656,29 +7621,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-224.mztab", + "name": "GCMS-ToF-sample-224", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 67 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 67, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -5687,7 +7667,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-225.mzML", - "name": "GCMS ToF sample 225", + "name": "GCMS-ToF-sample-225", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -5699,29 +7679,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-225.mztab", + "name": "GCMS-ToF-sample-225", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 62 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 62, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -5730,7 +7725,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-226.mzML", - "name": "GCMS ToF sample 226", + "name": "GCMS-ToF-sample-226", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -5742,29 +7737,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-226.mztab", + "name": "GCMS-ToF-sample-226", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 61 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 61, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -5773,7 +7783,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-227.mzML", - "name": "GCMS ToF sample 227", + "name": "GCMS-ToF-sample-227", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -5785,29 +7795,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-227.mztab", + "name": "GCMS-ToF-sample-227", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 71 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 71, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -5816,7 +7841,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-228.mzML", - "name": "GCMS ToF sample 228", + "name": "GCMS-ToF-sample-228", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -5828,29 +7853,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-228.mztab", + "name": "GCMS-ToF-sample-228", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 60 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 60, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -5859,7 +7899,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-229.mzML", - "name": "GCMS ToF sample 229", + "name": "GCMS-ToF-sample-229", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -5871,29 +7911,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-229.mztab", + "name": "GCMS-ToF-sample-229", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 64 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 64, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -5902,7 +7957,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-23.mzML", - "name": "GCMS ToF sample 23", + "name": "GCMS-ToF-sample-23", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -5914,29 +7969,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-23.mztab", + "name": "GCMS-ToF-sample-23", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 65 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 65, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -5945,7 +8015,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-230.mzML", - "name": "GCMS ToF sample 230", + "name": "GCMS-ToF-sample-230", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -5957,29 +8027,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-230.mztab", + "name": "GCMS-ToF-sample-230", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 68 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 68, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -5988,7 +8073,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-231.mzML", - "name": "GCMS ToF sample 231", + "name": "GCMS-ToF-sample-231", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -6000,29 +8085,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-231.mztab", + "name": "GCMS-ToF-sample-231", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 66 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 66, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -6031,7 +8131,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-232.mzML", - "name": "GCMS ToF sample 232", + "name": "GCMS-ToF-sample-232", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -6043,29 +8143,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-232.mztab", + "name": "GCMS-ToF-sample-232", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 70 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 70, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -6074,7 +8189,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-233.mzML", - "name": "GCMS ToF sample 233", + "name": "GCMS-ToF-sample-233", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -6086,29 +8201,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-233.mztab", + "name": "GCMS-ToF-sample-233", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 70 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 70, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -6117,7 +8247,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-234.mzML", - "name": "GCMS ToF sample 234", + "name": "GCMS-ToF-sample-234", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -6129,29 +8259,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-234.mztab", + "name": "GCMS-ToF-sample-234", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 65 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 65, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -6160,7 +8305,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-235.mzML", - "name": "GCMS ToF sample 235", + "name": "GCMS-ToF-sample-235", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -6172,29 +8317,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-235.mztab", + "name": "GCMS-ToF-sample-235", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 68 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 68, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -6203,7 +8363,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-236.mzML", - "name": "GCMS ToF sample 236", + "name": "GCMS-ToF-sample-236", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -6215,29 +8375,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-236.mztab", + "name": "GCMS-ToF-sample-236", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 65 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 65, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -6246,7 +8421,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-238.mzML", - "name": "GCMS ToF sample 238", + "name": "GCMS-ToF-sample-238", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -6258,29 +8433,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-238.mztab", + "name": "GCMS-ToF-sample-238", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 65 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 65, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -6289,7 +8479,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-239.mzML", - "name": "GCMS ToF sample 239", + "name": "GCMS-ToF-sample-239", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -6301,29 +8491,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-239.mztab", + "name": "GCMS-ToF-sample-239", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 63 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 63, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -6332,7 +8537,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-24.mzML", - "name": "GCMS ToF sample 24", + "name": "GCMS-ToF-sample-24", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -6344,29 +8549,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-24.mztab", + "name": "GCMS-ToF-sample-24", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 56 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 56, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -6375,7 +8595,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-25.mzML", - "name": "GCMS ToF sample 25", + "name": "GCMS-ToF-sample-25", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -6387,29 +8607,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-25.mztab", + "name": "GCMS-ToF-sample-25", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 59 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 59, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -6418,7 +8653,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-26.mzML", - "name": "GCMS ToF sample 26", + "name": "GCMS-ToF-sample-26", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -6430,29 +8665,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-26.mztab", + "name": "GCMS-ToF-sample-26", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 60 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 60, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -6461,7 +8711,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-27.mzML", - "name": "GCMS ToF sample 27", + "name": "GCMS-ToF-sample-27", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -6473,29 +8723,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-27.mztab", + "name": "GCMS-ToF-sample-27", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 62 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 62, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -6504,7 +8769,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-28.mzML", - "name": "GCMS ToF sample 28", + "name": "GCMS-ToF-sample-28", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -6516,29 +8781,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-28.mztab", + "name": "GCMS-ToF-sample-28", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 59 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 59, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -6547,7 +8827,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-29.mzML", - "name": "GCMS ToF sample 29", + "name": "GCMS-ToF-sample-29", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -6559,29 +8839,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-29.mztab", + "name": "GCMS-ToF-sample-29", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 64 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 64, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -6590,7 +8885,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-3.mzML", - "name": "GCMS ToF sample 3", + "name": "GCMS-ToF-sample-3", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -6602,29 +8897,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-3.mztab", + "name": "GCMS-ToF-sample-3", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 59 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 59, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -6633,7 +8943,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-30.mzML", - "name": "GCMS ToF sample 30", + "name": "GCMS-ToF-sample-30", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -6645,29 +8955,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-30.mztab", + "name": "GCMS-ToF-sample-30", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 57 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 57, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -6676,7 +9001,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-32.mzML", - "name": "GCMS ToF sample 32", + "name": "GCMS-ToF-sample-32", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -6688,29 +9013,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-32.mztab", + "name": "GCMS-ToF-sample-32", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 62 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 62, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -6719,7 +9059,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-33.mzML", - "name": "GCMS ToF sample 33", + "name": "GCMS-ToF-sample-33", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -6731,29 +9071,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-33.mztab", + "name": "GCMS-ToF-sample-33", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 66 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 66, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -6762,7 +9117,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-34.mzML", - "name": "GCMS ToF sample 34", + "name": "GCMS-ToF-sample-34", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -6774,29 +9129,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-34.mztab", + "name": "GCMS-ToF-sample-34", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 59 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 59, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -6805,7 +9175,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-35.mzML", - "name": "GCMS ToF sample 35", + "name": "GCMS-ToF-sample-35", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -6817,29 +9187,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-35.mztab", + "name": "GCMS-ToF-sample-35", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 57 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 57, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -6848,7 +9233,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-36.mzML", - "name": "GCMS ToF sample 36", + "name": "GCMS-ToF-sample-36", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -6860,29 +9245,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-36.mztab", + "name": "GCMS-ToF-sample-36", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 61 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 61, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -6891,7 +9291,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-37.mzML", - "name": "GCMS ToF sample 37", + "name": "GCMS-ToF-sample-37", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -6903,29 +9303,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-37.mztab", + "name": "GCMS-ToF-sample-37", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 61 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 61, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -6934,7 +9349,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-38.mzML", - "name": "GCMS ToF sample 38", + "name": "GCMS-ToF-sample-38", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -6946,29 +9361,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-38.mztab", + "name": "GCMS-ToF-sample-38", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 59 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 59, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -6977,7 +9407,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-39.mzML", - "name": "GCMS ToF sample 39", + "name": "GCMS-ToF-sample-39", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -6989,29 +9419,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-39.mztab", + "name": "GCMS-ToF-sample-39", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 59 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 59, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -7020,7 +9465,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-4.mzML", - "name": "GCMS ToF sample 4", + "name": "GCMS-ToF-sample-4", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -7032,29 +9477,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-4.mztab", + "name": "GCMS-ToF-sample-4", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 57 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 57, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -7063,7 +9523,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-40.mzML", - "name": "GCMS ToF sample 40", + "name": "GCMS-ToF-sample-40", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -7075,29 +9535,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-40.mztab", + "name": "GCMS-ToF-sample-40", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 66 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 66, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -7106,7 +9581,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-41.mzML", - "name": "GCMS ToF sample 41", + "name": "GCMS-ToF-sample-41", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -7118,29 +9593,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-41.mztab", + "name": "GCMS-ToF-sample-41", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 62 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 62, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -7149,7 +9639,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-42.mzML", - "name": "GCMS ToF sample 42", + "name": "GCMS-ToF-sample-42", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -7161,29 +9651,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-42.mztab", + "name": "GCMS-ToF-sample-42", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 59 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 59, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -7192,7 +9697,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-43.mzML", - "name": "GCMS ToF sample 43", + "name": "GCMS-ToF-sample-43", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -7204,29 +9709,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-43.mztab", + "name": "GCMS-ToF-sample-43", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 63 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 63, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -7235,7 +9755,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-44.mzML", - "name": "GCMS ToF sample 44", + "name": "GCMS-ToF-sample-44", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -7247,29 +9767,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-44.mztab", + "name": "GCMS-ToF-sample-44", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 62 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 62, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -7278,7 +9813,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-45.mzML", - "name": "GCMS ToF sample 45", + "name": "GCMS-ToF-sample-45", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -7290,29 +9825,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-45.mztab", + "name": "GCMS-ToF-sample-45", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 68 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 68, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -7321,7 +9871,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-46.mzML", - "name": "GCMS ToF sample 46", + "name": "GCMS-ToF-sample-46", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -7333,29 +9883,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-46.mztab", + "name": "GCMS-ToF-sample-46", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 63 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 63, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -7364,7 +9929,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-47.mzML", - "name": "GCMS ToF sample 47", + "name": "GCMS-ToF-sample-47", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -7376,29 +9941,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-47.mztab", + "name": "GCMS-ToF-sample-47", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 65 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 65, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -7407,7 +9987,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-48.mzML", - "name": "GCMS ToF sample 48", + "name": "GCMS-ToF-sample-48", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -7419,29 +9999,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-48.mztab", + "name": "GCMS-ToF-sample-48", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 58 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 58, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -7450,7 +10045,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-49.mzML", - "name": "GCMS ToF sample 49", + "name": "GCMS-ToF-sample-49", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -7462,29 +10057,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-49.mztab", + "name": "GCMS-ToF-sample-49", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 66 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 66, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -7493,7 +10103,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-5.mzML", - "name": "GCMS ToF sample 5", + "name": "GCMS-ToF-sample-5", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -7505,29 +10115,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-5.mztab", + "name": "GCMS-ToF-sample-5", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 42 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 42, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -7536,7 +10161,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-50.mzML", - "name": "GCMS ToF sample 50", + "name": "GCMS-ToF-sample-50", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -7548,29 +10173,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-50.mztab", + "name": "GCMS-ToF-sample-50", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 64 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 64, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -7579,7 +10219,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-51.mzML", - "name": "GCMS ToF sample 51", + "name": "GCMS-ToF-sample-51", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -7591,29 +10231,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-51.mztab", + "name": "GCMS-ToF-sample-51", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 62 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 62, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -7622,7 +10277,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-52.mzML", - "name": "GCMS ToF sample 52", + "name": "GCMS-ToF-sample-52", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -7634,29 +10289,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-52.mztab", + "name": "GCMS-ToF-sample-52", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 65 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 65, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -7665,7 +10335,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-53.mzML", - "name": "GCMS ToF sample 53", + "name": "GCMS-ToF-sample-53", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -7677,29 +10347,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-53.mztab", + "name": "GCMS-ToF-sample-53", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 64 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 64, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -7708,7 +10393,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-54.mzML", - "name": "GCMS ToF sample 54", + "name": "GCMS-ToF-sample-54", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -7720,29 +10405,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-54.mztab", + "name": "GCMS-ToF-sample-54", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 63 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 63, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -7751,7 +10451,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-55.mzML", - "name": "GCMS ToF sample 55", + "name": "GCMS-ToF-sample-55", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -7763,29 +10463,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-55.mztab", + "name": "GCMS-ToF-sample-55", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 65 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 65, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -7794,7 +10509,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-56.mzML", - "name": "GCMS ToF sample 56", + "name": "GCMS-ToF-sample-56", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -7806,29 +10521,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-56.mztab", + "name": "GCMS-ToF-sample-56", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 67 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 67, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -7837,7 +10567,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-57.mzML", - "name": "GCMS ToF sample 57", + "name": "GCMS-ToF-sample-57", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -7849,29 +10579,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-57.mztab", + "name": "GCMS-ToF-sample-57", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 65 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 65, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -7880,7 +10625,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-58.mzML", - "name": "GCMS ToF sample 58", + "name": "GCMS-ToF-sample-58", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -7892,29 +10637,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-58.mztab", + "name": "GCMS-ToF-sample-58", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 66 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 66, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -7923,7 +10683,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-59.mzML", - "name": "GCMS ToF sample 59", + "name": "GCMS-ToF-sample-59", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -7935,29 +10695,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-59.mztab", + "name": "GCMS-ToF-sample-59", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 65 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 65, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -7966,7 +10741,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-6.mzML", - "name": "GCMS ToF sample 6", + "name": "GCMS-ToF-sample-6", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -7978,29 +10753,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-6.mztab", + "name": "GCMS-ToF-sample-6", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 52 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 52, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -8009,7 +10799,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-60.mzML", - "name": "GCMS ToF sample 60", + "name": "GCMS-ToF-sample-60", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -8021,29 +10811,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-60.mztab", + "name": "GCMS-ToF-sample-60", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 58 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 58, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -8052,7 +10857,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-61.mzML", - "name": "GCMS ToF sample 61", + "name": "GCMS-ToF-sample-61", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -8064,29 +10869,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-61.mztab", + "name": "GCMS-ToF-sample-61", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 64 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 64, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -8095,7 +10915,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-62.mzML", - "name": "GCMS ToF sample 62", + "name": "GCMS-ToF-sample-62", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -8107,29 +10927,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-62.mztab", + "name": "GCMS-ToF-sample-62", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 67 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 67, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -8138,7 +10973,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-63.mzML", - "name": "GCMS ToF sample 63", + "name": "GCMS-ToF-sample-63", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -8150,29 +10985,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-63.mztab", + "name": "GCMS-ToF-sample-63", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 65 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 65, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -8181,7 +11031,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-64.mzML", - "name": "GCMS ToF sample 64", + "name": "GCMS-ToF-sample-64", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -8193,29 +11043,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-64.mztab", + "name": "GCMS-ToF-sample-64", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 66 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 66, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -8224,7 +11089,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-65.mzML", - "name": "GCMS ToF sample 65", + "name": "GCMS-ToF-sample-65", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -8236,29 +11101,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-65.mztab", + "name": "GCMS-ToF-sample-65", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 60 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 60, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -8267,7 +11147,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-66.mzML", - "name": "GCMS ToF sample 66", + "name": "GCMS-ToF-sample-66", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -8279,29 +11159,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-66.mztab", + "name": "GCMS-ToF-sample-66", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 63 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 63, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -8310,7 +11205,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-68.mzML", - "name": "GCMS ToF sample 68", + "name": "GCMS-ToF-sample-68", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -8322,29 +11217,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-68.mztab", + "name": "GCMS-ToF-sample-68", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 65 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 65, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -8353,7 +11263,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-69.mzML", - "name": "GCMS ToF sample 69", + "name": "GCMS-ToF-sample-69", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -8365,29 +11275,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-69.mztab", + "name": "GCMS-ToF-sample-69", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 65 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 65, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -8396,7 +11321,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-7.mzML", - "name": "GCMS ToF sample 7", + "name": "GCMS-ToF-sample-7", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -8408,29 +11333,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-7.mztab", + "name": "GCMS-ToF-sample-7", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 61 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 61, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -8439,7 +11379,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-70.mzML", - "name": "GCMS ToF sample 70", + "name": "GCMS-ToF-sample-70", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -8451,29 +11391,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-70.mztab", + "name": "GCMS-ToF-sample-70", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 59 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 59, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -8482,7 +11437,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-71.mzML", - "name": "GCMS ToF sample 71", + "name": "GCMS-ToF-sample-71", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -8494,29 +11449,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-71.mztab", + "name": "GCMS-ToF-sample-71", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 60 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 60, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -8525,7 +11495,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-72.mzML", - "name": "GCMS ToF sample 72", + "name": "GCMS-ToF-sample-72", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -8537,29 +11507,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-72.mztab", + "name": "GCMS-ToF-sample-72", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 63 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 63, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -8568,7 +11553,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-73.mzML", - "name": "GCMS ToF sample 73", + "name": "GCMS-ToF-sample-73", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -8580,29 +11565,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-73.mztab", + "name": "GCMS-ToF-sample-73", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 67 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 67, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -8611,7 +11611,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-74.mzML", - "name": "GCMS ToF sample 74", + "name": "GCMS-ToF-sample-74", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -8623,29 +11623,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-74.mztab", + "name": "GCMS-ToF-sample-74", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 61 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 61, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -8654,7 +11669,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-75.mzML", - "name": "GCMS ToF sample 75", + "name": "GCMS-ToF-sample-75", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -8666,29 +11681,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-75.mztab", + "name": "GCMS-ToF-sample-75", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 61 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 61, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -8697,7 +11727,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-76.mzML", - "name": "GCMS ToF sample 76", + "name": "GCMS-ToF-sample-76", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -8709,29 +11739,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-76.mztab", + "name": "GCMS-ToF-sample-76", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 58 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 58, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -8740,7 +11785,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-77.mzML", - "name": "GCMS ToF sample 77", + "name": "GCMS-ToF-sample-77", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -8752,29 +11797,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-77.mztab", + "name": "GCMS-ToF-sample-77", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 60 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 60, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -8783,7 +11843,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-78.mzML", - "name": "GCMS ToF sample 78", + "name": "GCMS-ToF-sample-78", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -8795,29 +11855,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-78.mztab", + "name": "GCMS-ToF-sample-78", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 64 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 64, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -8826,7 +11901,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-79.mzML", - "name": "GCMS ToF sample 79", + "name": "GCMS-ToF-sample-79", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -8838,29 +11913,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-79.mztab", + "name": "GCMS-ToF-sample-79", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 67 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 67, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -8869,7 +11959,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-8.mzML", - "name": "GCMS ToF sample 8", + "name": "GCMS-ToF-sample-8", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -8881,29 +11971,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-8.mztab", + "name": "GCMS-ToF-sample-8", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 57 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 57, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -8912,7 +12017,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-80.mzML", - "name": "GCMS ToF sample 80", + "name": "GCMS-ToF-sample-80", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -8924,29 +12029,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-80.mztab", + "name": "GCMS-ToF-sample-80", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 64 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 64, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -8955,7 +12075,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-81.mzML", - "name": "GCMS ToF sample 81", + "name": "GCMS-ToF-sample-81", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -8967,29 +12087,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-81.mztab", + "name": "GCMS-ToF-sample-81", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 63 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 63, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -8998,7 +12133,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-82.mzML", - "name": "GCMS ToF sample 82", + "name": "GCMS-ToF-sample-82", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -9010,29 +12145,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-82.mztab", + "name": "GCMS-ToF-sample-82", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 59 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 59, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -9041,7 +12191,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-83.mzML", - "name": "GCMS ToF sample 83", + "name": "GCMS-ToF-sample-83", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -9053,29 +12203,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-83.mztab", + "name": "GCMS-ToF-sample-83", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 61 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 61, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -9084,7 +12249,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-84.mzML", - "name": "GCMS ToF sample 84", + "name": "GCMS-ToF-sample-84", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -9096,29 +12261,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-84.mztab", + "name": "GCMS-ToF-sample-84", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 65 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 65, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -9127,7 +12307,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-87.mzML", - "name": "GCMS ToF sample 87", + "name": "GCMS-ToF-sample-87", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -9139,29 +12319,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-87.mztab", + "name": "GCMS-ToF-sample-87", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 60 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 60, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -9170,7 +12365,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-88.mzML", - "name": "GCMS ToF sample 88", + "name": "GCMS-ToF-sample-88", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -9182,29 +12377,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-88.mztab", + "name": "GCMS-ToF-sample-88", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 65 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 65, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -9213,7 +12423,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-89.mzML", - "name": "GCMS ToF sample 89", + "name": "GCMS-ToF-sample-89", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -9225,29 +12435,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-89.mztab", + "name": "GCMS-ToF-sample-89", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 64 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 64, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -9256,7 +12481,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-9.mzML", - "name": "GCMS ToF sample 9", + "name": "GCMS-ToF-sample-9", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -9268,29 +12493,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-9.mztab", + "name": "GCMS-ToF-sample-9", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 59 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 59, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -9299,7 +12539,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-90.mzML", - "name": "GCMS ToF sample 90", + "name": "GCMS-ToF-sample-90", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -9311,29 +12551,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-90.mztab", + "name": "GCMS-ToF-sample-90", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 61 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 61, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -9342,7 +12597,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-91.mzML", - "name": "GCMS ToF sample 91", + "name": "GCMS-ToF-sample-91", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -9354,29 +12609,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-91.mztab", + "name": "GCMS-ToF-sample-91", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 64 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 64, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -9385,7 +12655,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-92.mzML", - "name": "GCMS ToF sample 92", + "name": "GCMS-ToF-sample-92", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -9397,29 +12667,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-92.mztab", + "name": "GCMS-ToF-sample-92", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 60 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 60, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -9428,7 +12713,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-93.mzML", - "name": "GCMS ToF sample 93", + "name": "GCMS-ToF-sample-93", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -9440,29 +12725,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-93.mztab", + "name": "GCMS-ToF-sample-93", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 57 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 57, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -9471,7 +12771,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-94.mzML", - "name": "GCMS ToF sample 94", + "name": "GCMS-ToF-sample-94", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -9483,29 +12783,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-94.mztab", + "name": "GCMS-ToF-sample-94", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 60 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 60, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -9514,7 +12829,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-95.mzML", - "name": "GCMS ToF sample 95", + "name": "GCMS-ToF-sample-95", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -9526,29 +12841,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-95.mztab", + "name": "GCMS-ToF-sample-95", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 62 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 62, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -9557,7 +12887,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-96.mzML", - "name": "GCMS ToF sample 96", + "name": "GCMS-ToF-sample-96", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -9569,29 +12899,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-96.mztab", + "name": "GCMS-ToF-sample-96", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 64 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 64, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -9600,7 +12945,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-97.mzML", - "name": "GCMS ToF sample 97", + "name": "GCMS-ToF-sample-97", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -9612,29 +12957,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-97.mztab", + "name": "GCMS-ToF-sample-97", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 56 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 56, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -9643,7 +13003,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-98.mzML", - "name": "GCMS ToF sample 98", + "name": "GCMS-ToF-sample-98", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -9655,29 +13015,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-98.mztab", + "name": "GCMS-ToF-sample-98", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 62 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 62, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] }, @@ -9686,7 +13061,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-99.mzML", - "name": "GCMS ToF sample 99", + "name": "GCMS-ToF-sample-99", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -9698,29 +13073,44 @@ "value": "GC-ToF-MS (Agilent 6890 GC coupled to a Leco Pegasus III MS)" } ] + }, + { + "location": "file://tmp/GCMS-ToF-sample-99.mztab", + "name": "GCMS-ToF-sample-99", + "fileFormat": { + "accession": "MS:1003389", + "name": "mzTab-M" + } } ], "analysisSoftware": [ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" }, { "accession": "MS:1000799", "name": "custom unreleased software tool", - "version": "0", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", "value": "mzqc-pylib", + "version": "0", "uri": "https://hupo-psi.github.io/mzQC/unknown.html" } ] }, "qualityMetrics": [ { - "accession": "QC:4000257", - "name": "Detected Compounds", - "value": 63 + "accession": "MS:4000103", + "name": "number of identified quantification data points", + "description": "The number of identified data points for quantification purposes within the run after user defined acceptance criteria are applied. These data points may be for example XIC profiles, isotopic pattern areas, or reporter ions (see MS:1001805). The used type should be noted in the metadata or analysis methods section of the recording file for the respective run. In case of multiple acceptance criteria (FDR) available in proteomics, PSM-level FDR should be used for better comparability.", + "value": 63, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } } ] } @@ -9731,7 +13121,7 @@ "inputFiles": [ { "location": "file://tmp/GCMS-ToF-sample-10.mzML", - "name": "GCMS ToF sample 10", + "name": "GCMS-ToF-sample-10", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -9739,7 +13129,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-100.mzML", - "name": "GCMS ToF sample 100", + "name": "GCMS-ToF-sample-100", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -9747,7 +13137,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-101.mzML", - "name": "GCMS ToF sample 101", + "name": "GCMS-ToF-sample-101", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -9755,7 +13145,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-102.mzML", - "name": "GCMS ToF sample 102", + "name": "GCMS-ToF-sample-102", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -9763,7 +13153,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-103.mzML", - "name": "GCMS ToF sample 103", + "name": "GCMS-ToF-sample-103", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -9771,7 +13161,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-104.mzML", - "name": "GCMS ToF sample 104", + "name": "GCMS-ToF-sample-104", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -9779,7 +13169,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-106.mzML", - "name": "GCMS ToF sample 106", + "name": "GCMS-ToF-sample-106", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -9787,7 +13177,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-107.mzML", - "name": "GCMS ToF sample 107", + "name": "GCMS-ToF-sample-107", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -9795,7 +13185,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-108.mzML", - "name": "GCMS ToF sample 108", + "name": "GCMS-ToF-sample-108", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -9803,7 +13193,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-109.mzML", - "name": "GCMS ToF sample 109", + "name": "GCMS-ToF-sample-109", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -9811,7 +13201,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-11.mzML", - "name": "GCMS ToF sample 11", + "name": "GCMS-ToF-sample-11", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -9819,7 +13209,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-110.mzML", - "name": "GCMS ToF sample 110", + "name": "GCMS-ToF-sample-110", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -9827,7 +13217,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-111.mzML", - "name": "GCMS ToF sample 111", + "name": "GCMS-ToF-sample-111", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -9835,7 +13225,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-112.mzML", - "name": "GCMS ToF sample 112", + "name": "GCMS-ToF-sample-112", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -9843,7 +13233,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-113.mzML", - "name": "GCMS ToF sample 113", + "name": "GCMS-ToF-sample-113", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -9851,7 +13241,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-114.mzML", - "name": "GCMS ToF sample 114", + "name": "GCMS-ToF-sample-114", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -9859,7 +13249,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-115.mzML", - "name": "GCMS ToF sample 115", + "name": "GCMS-ToF-sample-115", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -9867,7 +13257,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-116.mzML", - "name": "GCMS ToF sample 116", + "name": "GCMS-ToF-sample-116", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -9875,7 +13265,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-117.mzML", - "name": "GCMS ToF sample 117", + "name": "GCMS-ToF-sample-117", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -9883,7 +13273,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-118.mzML", - "name": "GCMS ToF sample 118", + "name": "GCMS-ToF-sample-118", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -9891,7 +13281,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-119.mzML", - "name": "GCMS ToF sample 119", + "name": "GCMS-ToF-sample-119", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -9899,7 +13289,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-12.mzML", - "name": "GCMS ToF sample 12", + "name": "GCMS-ToF-sample-12", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -9907,7 +13297,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-120.mzML", - "name": "GCMS ToF sample 120", + "name": "GCMS-ToF-sample-120", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -9915,7 +13305,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-121.mzML", - "name": "GCMS ToF sample 121", + "name": "GCMS-ToF-sample-121", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -9923,7 +13313,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-122.mzML", - "name": "GCMS ToF sample 122", + "name": "GCMS-ToF-sample-122", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -9931,7 +13321,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-123.mzML", - "name": "GCMS ToF sample 123", + "name": "GCMS-ToF-sample-123", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -9939,7 +13329,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-124.mzML", - "name": "GCMS ToF sample 124", + "name": "GCMS-ToF-sample-124", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -9947,7 +13337,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-125.mzML", - "name": "GCMS ToF sample 125", + "name": "GCMS-ToF-sample-125", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -9955,7 +13345,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-126.mzML", - "name": "GCMS ToF sample 126", + "name": "GCMS-ToF-sample-126", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -9963,7 +13353,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-127.mzML", - "name": "GCMS ToF sample 127", + "name": "GCMS-ToF-sample-127", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -9971,7 +13361,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-128.mzML", - "name": "GCMS ToF sample 128", + "name": "GCMS-ToF-sample-128", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -9979,7 +13369,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-129.mzML", - "name": "GCMS ToF sample 129", + "name": "GCMS-ToF-sample-129", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -9987,7 +13377,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-13.mzML", - "name": "GCMS ToF sample 13", + "name": "GCMS-ToF-sample-13", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -9995,7 +13385,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-130.mzML", - "name": "GCMS ToF sample 130", + "name": "GCMS-ToF-sample-130", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10003,7 +13393,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-132.mzML", - "name": "GCMS ToF sample 132", + "name": "GCMS-ToF-sample-132", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10011,7 +13401,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-133.mzML", - "name": "GCMS ToF sample 133", + "name": "GCMS-ToF-sample-133", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10019,7 +13409,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-134.mzML", - "name": "GCMS ToF sample 134", + "name": "GCMS-ToF-sample-134", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10027,7 +13417,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-135.mzML", - "name": "GCMS ToF sample 135", + "name": "GCMS-ToF-sample-135", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10035,7 +13425,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-136.mzML", - "name": "GCMS ToF sample 136", + "name": "GCMS-ToF-sample-136", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10043,7 +13433,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-137.mzML", - "name": "GCMS ToF sample 137", + "name": "GCMS-ToF-sample-137", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10051,7 +13441,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-138.mzML", - "name": "GCMS ToF sample 138", + "name": "GCMS-ToF-sample-138", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10059,7 +13449,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-139.mzML", - "name": "GCMS ToF sample 139", + "name": "GCMS-ToF-sample-139", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10067,7 +13457,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-14.mzML", - "name": "GCMS ToF sample 14", + "name": "GCMS-ToF-sample-14", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10075,7 +13465,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-140.mzML", - "name": "GCMS ToF sample 140", + "name": "GCMS-ToF-sample-140", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10083,7 +13473,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-141.mzML", - "name": "GCMS ToF sample 141", + "name": "GCMS-ToF-sample-141", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10091,7 +13481,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-142.mzML", - "name": "GCMS ToF sample 142", + "name": "GCMS-ToF-sample-142", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10099,7 +13489,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-143.mzML", - "name": "GCMS ToF sample 143", + "name": "GCMS-ToF-sample-143", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10107,7 +13497,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-144.mzML", - "name": "GCMS ToF sample 144", + "name": "GCMS-ToF-sample-144", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10115,7 +13505,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-145.mzML", - "name": "GCMS ToF sample 145", + "name": "GCMS-ToF-sample-145", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10123,7 +13513,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-146.mzML", - "name": "GCMS ToF sample 146", + "name": "GCMS-ToF-sample-146", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10131,7 +13521,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-147.mzML", - "name": "GCMS ToF sample 147", + "name": "GCMS-ToF-sample-147", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10139,7 +13529,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-148.mzML", - "name": "GCMS ToF sample 148", + "name": "GCMS-ToF-sample-148", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10147,7 +13537,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-149.mzML", - "name": "GCMS ToF sample 149", + "name": "GCMS-ToF-sample-149", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10155,7 +13545,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-15.mzML", - "name": "GCMS ToF sample 15", + "name": "GCMS-ToF-sample-15", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10163,7 +13553,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-150.mzML", - "name": "GCMS ToF sample 150", + "name": "GCMS-ToF-sample-150", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10171,7 +13561,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-151.mzML", - "name": "GCMS ToF sample 151", + "name": "GCMS-ToF-sample-151", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10179,7 +13569,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-152.mzML", - "name": "GCMS ToF sample 152", + "name": "GCMS-ToF-sample-152", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10187,7 +13577,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-153.mzML", - "name": "GCMS ToF sample 153", + "name": "GCMS-ToF-sample-153", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10195,7 +13585,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-154.mzML", - "name": "GCMS ToF sample 154", + "name": "GCMS-ToF-sample-154", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10203,7 +13593,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-155.mzML", - "name": "GCMS ToF sample 155", + "name": "GCMS-ToF-sample-155", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10211,7 +13601,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-156.mzML", - "name": "GCMS ToF sample 156", + "name": "GCMS-ToF-sample-156", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10219,7 +13609,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-157.mzML", - "name": "GCMS ToF sample 157", + "name": "GCMS-ToF-sample-157", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10227,7 +13617,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-158.mzML", - "name": "GCMS ToF sample 158", + "name": "GCMS-ToF-sample-158", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10235,7 +13625,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-159.mzML", - "name": "GCMS ToF sample 159", + "name": "GCMS-ToF-sample-159", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10243,7 +13633,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-16.mzML", - "name": "GCMS ToF sample 16", + "name": "GCMS-ToF-sample-16", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10251,7 +13641,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-160.mzML", - "name": "GCMS ToF sample 160", + "name": "GCMS-ToF-sample-160", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10259,7 +13649,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-161.mzML", - "name": "GCMS ToF sample 161", + "name": "GCMS-ToF-sample-161", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10267,7 +13657,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-162.mzML", - "name": "GCMS ToF sample 162", + "name": "GCMS-ToF-sample-162", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10275,7 +13665,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-163.mzML", - "name": "GCMS ToF sample 163", + "name": "GCMS-ToF-sample-163", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10283,7 +13673,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-164.mzML", - "name": "GCMS ToF sample 164", + "name": "GCMS-ToF-sample-164", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10291,7 +13681,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-165.mzML", - "name": "GCMS ToF sample 165", + "name": "GCMS-ToF-sample-165", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10299,7 +13689,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-166.mzML", - "name": "GCMS ToF sample 166", + "name": "GCMS-ToF-sample-166", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10307,7 +13697,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-167.mzML", - "name": "GCMS ToF sample 167", + "name": "GCMS-ToF-sample-167", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10315,7 +13705,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-168.mzML", - "name": "GCMS ToF sample 168", + "name": "GCMS-ToF-sample-168", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10323,7 +13713,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-169.mzML", - "name": "GCMS ToF sample 169", + "name": "GCMS-ToF-sample-169", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10331,7 +13721,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-17.mzML", - "name": "GCMS ToF sample 17", + "name": "GCMS-ToF-sample-17", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10339,7 +13729,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-170.mzML", - "name": "GCMS ToF sample 170", + "name": "GCMS-ToF-sample-170", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10347,7 +13737,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-171.mzML", - "name": "GCMS ToF sample 171", + "name": "GCMS-ToF-sample-171", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10355,7 +13745,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-172.mzML", - "name": "GCMS ToF sample 172", + "name": "GCMS-ToF-sample-172", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10363,7 +13753,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-173.mzML", - "name": "GCMS ToF sample 173", + "name": "GCMS-ToF-sample-173", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10371,7 +13761,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-177.mzML", - "name": "GCMS ToF sample 177", + "name": "GCMS-ToF-sample-177", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10379,7 +13769,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-178.mzML", - "name": "GCMS ToF sample 178", + "name": "GCMS-ToF-sample-178", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10387,7 +13777,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-179.mzML", - "name": "GCMS ToF sample 179", + "name": "GCMS-ToF-sample-179", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10395,7 +13785,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-18.mzML", - "name": "GCMS ToF sample 18", + "name": "GCMS-ToF-sample-18", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10403,7 +13793,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-180.mzML", - "name": "GCMS ToF sample 180", + "name": "GCMS-ToF-sample-180", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10411,7 +13801,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-181.mzML", - "name": "GCMS ToF sample 181", + "name": "GCMS-ToF-sample-181", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10419,7 +13809,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-182.mzML", - "name": "GCMS ToF sample 182", + "name": "GCMS-ToF-sample-182", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10427,7 +13817,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-183.mzML", - "name": "GCMS ToF sample 183", + "name": "GCMS-ToF-sample-183", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10435,7 +13825,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-184.mzML", - "name": "GCMS ToF sample 184", + "name": "GCMS-ToF-sample-184", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10443,7 +13833,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-185.mzML", - "name": "GCMS ToF sample 185", + "name": "GCMS-ToF-sample-185", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10451,7 +13841,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-186.mzML", - "name": "GCMS ToF sample 186", + "name": "GCMS-ToF-sample-186", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10459,7 +13849,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-187.mzML", - "name": "GCMS ToF sample 187", + "name": "GCMS-ToF-sample-187", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10467,7 +13857,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-188.mzML", - "name": "GCMS ToF sample 188", + "name": "GCMS-ToF-sample-188", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10475,7 +13865,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-189.mzML", - "name": "GCMS ToF sample 189", + "name": "GCMS-ToF-sample-189", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10483,7 +13873,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-19.mzML", - "name": "GCMS ToF sample 19", + "name": "GCMS-ToF-sample-19", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10491,7 +13881,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-190.mzML", - "name": "GCMS ToF sample 190", + "name": "GCMS-ToF-sample-190", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10499,7 +13889,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-191.mzML", - "name": "GCMS ToF sample 191", + "name": "GCMS-ToF-sample-191", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10507,7 +13897,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-192.mzML", - "name": "GCMS ToF sample 192", + "name": "GCMS-ToF-sample-192", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10515,7 +13905,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-193.mzML", - "name": "GCMS ToF sample 193", + "name": "GCMS-ToF-sample-193", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10523,7 +13913,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-195.mzML", - "name": "GCMS ToF sample 195", + "name": "GCMS-ToF-sample-195", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10531,7 +13921,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-196.mzML", - "name": "GCMS ToF sample 196", + "name": "GCMS-ToF-sample-196", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10539,7 +13929,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-197.mzML", - "name": "GCMS ToF sample 197", + "name": "GCMS-ToF-sample-197", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10547,7 +13937,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-198.mzML", - "name": "GCMS ToF sample 198", + "name": "GCMS-ToF-sample-198", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10555,7 +13945,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-199.mzML", - "name": "GCMS ToF sample 199", + "name": "GCMS-ToF-sample-199", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10563,7 +13953,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-2.mzML", - "name": "GCMS ToF sample 2", + "name": "GCMS-ToF-sample-2", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10571,7 +13961,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-20.mzML", - "name": "GCMS ToF sample 20", + "name": "GCMS-ToF-sample-20", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10579,7 +13969,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-200.mzML", - "name": "GCMS ToF sample 200", + "name": "GCMS-ToF-sample-200", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10587,7 +13977,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-201.mzML", - "name": "GCMS ToF sample 201", + "name": "GCMS-ToF-sample-201", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10595,7 +13985,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-202.mzML", - "name": "GCMS ToF sample 202", + "name": "GCMS-ToF-sample-202", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10603,7 +13993,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-203.mzML", - "name": "GCMS ToF sample 203", + "name": "GCMS-ToF-sample-203", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10611,7 +14001,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-204.mzML", - "name": "GCMS ToF sample 204", + "name": "GCMS-ToF-sample-204", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10619,7 +14009,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-205.mzML", - "name": "GCMS ToF sample 205", + "name": "GCMS-ToF-sample-205", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10627,7 +14017,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-206.mzML", - "name": "GCMS ToF sample 206", + "name": "GCMS-ToF-sample-206", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10635,7 +14025,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-207.mzML", - "name": "GCMS ToF sample 207", + "name": "GCMS-ToF-sample-207", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10643,7 +14033,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-208.mzML", - "name": "GCMS ToF sample 208", + "name": "GCMS-ToF-sample-208", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10651,7 +14041,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-209.mzML", - "name": "GCMS ToF sample 209", + "name": "GCMS-ToF-sample-209", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10659,7 +14049,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-21.mzML", - "name": "GCMS ToF sample 21", + "name": "GCMS-ToF-sample-21", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10667,7 +14057,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-210.mzML", - "name": "GCMS ToF sample 210", + "name": "GCMS-ToF-sample-210", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10675,7 +14065,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-211.mzML", - "name": "GCMS ToF sample 211", + "name": "GCMS-ToF-sample-211", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10683,7 +14073,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-212.mzML", - "name": "GCMS ToF sample 212", + "name": "GCMS-ToF-sample-212", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10691,7 +14081,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-213.mzML", - "name": "GCMS ToF sample 213", + "name": "GCMS-ToF-sample-213", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10699,7 +14089,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-214.mzML", - "name": "GCMS ToF sample 214", + "name": "GCMS-ToF-sample-214", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10707,7 +14097,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-216.mzML", - "name": "GCMS ToF sample 216", + "name": "GCMS-ToF-sample-216", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10715,7 +14105,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-217.mzML", - "name": "GCMS ToF sample 217", + "name": "GCMS-ToF-sample-217", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10723,7 +14113,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-218.mzML", - "name": "GCMS ToF sample 218", + "name": "GCMS-ToF-sample-218", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10731,7 +14121,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-219.mzML", - "name": "GCMS ToF sample 219", + "name": "GCMS-ToF-sample-219", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10739,7 +14129,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-22.mzML", - "name": "GCMS ToF sample 22", + "name": "GCMS-ToF-sample-22", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10747,7 +14137,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-220.mzML", - "name": "GCMS ToF sample 220", + "name": "GCMS-ToF-sample-220", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10755,7 +14145,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-221.mzML", - "name": "GCMS ToF sample 221", + "name": "GCMS-ToF-sample-221", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10763,7 +14153,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-222.mzML", - "name": "GCMS ToF sample 222", + "name": "GCMS-ToF-sample-222", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10771,7 +14161,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-223.mzML", - "name": "GCMS ToF sample 223", + "name": "GCMS-ToF-sample-223", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10779,7 +14169,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-224.mzML", - "name": "GCMS ToF sample 224", + "name": "GCMS-ToF-sample-224", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10787,7 +14177,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-225.mzML", - "name": "GCMS ToF sample 225", + "name": "GCMS-ToF-sample-225", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10795,7 +14185,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-226.mzML", - "name": "GCMS ToF sample 226", + "name": "GCMS-ToF-sample-226", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10803,7 +14193,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-227.mzML", - "name": "GCMS ToF sample 227", + "name": "GCMS-ToF-sample-227", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10811,7 +14201,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-228.mzML", - "name": "GCMS ToF sample 228", + "name": "GCMS-ToF-sample-228", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10819,7 +14209,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-229.mzML", - "name": "GCMS ToF sample 229", + "name": "GCMS-ToF-sample-229", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10827,7 +14217,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-23.mzML", - "name": "GCMS ToF sample 23", + "name": "GCMS-ToF-sample-23", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10835,7 +14225,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-230.mzML", - "name": "GCMS ToF sample 230", + "name": "GCMS-ToF-sample-230", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10843,7 +14233,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-231.mzML", - "name": "GCMS ToF sample 231", + "name": "GCMS-ToF-sample-231", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10851,7 +14241,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-232.mzML", - "name": "GCMS ToF sample 232", + "name": "GCMS-ToF-sample-232", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10859,7 +14249,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-233.mzML", - "name": "GCMS ToF sample 233", + "name": "GCMS-ToF-sample-233", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10867,7 +14257,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-234.mzML", - "name": "GCMS ToF sample 234", + "name": "GCMS-ToF-sample-234", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10875,7 +14265,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-235.mzML", - "name": "GCMS ToF sample 235", + "name": "GCMS-ToF-sample-235", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10883,7 +14273,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-236.mzML", - "name": "GCMS ToF sample 236", + "name": "GCMS-ToF-sample-236", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10891,7 +14281,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-238.mzML", - "name": "GCMS ToF sample 238", + "name": "GCMS-ToF-sample-238", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10899,7 +14289,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-239.mzML", - "name": "GCMS ToF sample 239", + "name": "GCMS-ToF-sample-239", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10907,7 +14297,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-24.mzML", - "name": "GCMS ToF sample 24", + "name": "GCMS-ToF-sample-24", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10915,7 +14305,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-25.mzML", - "name": "GCMS ToF sample 25", + "name": "GCMS-ToF-sample-25", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10923,7 +14313,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-26.mzML", - "name": "GCMS ToF sample 26", + "name": "GCMS-ToF-sample-26", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10931,7 +14321,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-27.mzML", - "name": "GCMS ToF sample 27", + "name": "GCMS-ToF-sample-27", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10939,7 +14329,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-28.mzML", - "name": "GCMS ToF sample 28", + "name": "GCMS-ToF-sample-28", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10947,7 +14337,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-29.mzML", - "name": "GCMS ToF sample 29", + "name": "GCMS-ToF-sample-29", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10955,7 +14345,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-3.mzML", - "name": "GCMS ToF sample 3", + "name": "GCMS-ToF-sample-3", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10963,7 +14353,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-30.mzML", - "name": "GCMS ToF sample 30", + "name": "GCMS-ToF-sample-30", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10971,7 +14361,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-32.mzML", - "name": "GCMS ToF sample 32", + "name": "GCMS-ToF-sample-32", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10979,7 +14369,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-33.mzML", - "name": "GCMS ToF sample 33", + "name": "GCMS-ToF-sample-33", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10987,7 +14377,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-34.mzML", - "name": "GCMS ToF sample 34", + "name": "GCMS-ToF-sample-34", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -10995,7 +14385,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-35.mzML", - "name": "GCMS ToF sample 35", + "name": "GCMS-ToF-sample-35", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -11003,7 +14393,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-36.mzML", - "name": "GCMS ToF sample 36", + "name": "GCMS-ToF-sample-36", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -11011,7 +14401,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-37.mzML", - "name": "GCMS ToF sample 37", + "name": "GCMS-ToF-sample-37", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -11019,7 +14409,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-38.mzML", - "name": "GCMS ToF sample 38", + "name": "GCMS-ToF-sample-38", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -11027,7 +14417,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-39.mzML", - "name": "GCMS ToF sample 39", + "name": "GCMS-ToF-sample-39", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -11035,7 +14425,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-4.mzML", - "name": "GCMS ToF sample 4", + "name": "GCMS-ToF-sample-4", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -11043,7 +14433,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-40.mzML", - "name": "GCMS ToF sample 40", + "name": "GCMS-ToF-sample-40", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -11051,7 +14441,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-41.mzML", - "name": "GCMS ToF sample 41", + "name": "GCMS-ToF-sample-41", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -11059,7 +14449,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-42.mzML", - "name": "GCMS ToF sample 42", + "name": "GCMS-ToF-sample-42", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -11067,7 +14457,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-43.mzML", - "name": "GCMS ToF sample 43", + "name": "GCMS-ToF-sample-43", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -11075,7 +14465,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-44.mzML", - "name": "GCMS ToF sample 44", + "name": "GCMS-ToF-sample-44", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -11083,7 +14473,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-45.mzML", - "name": "GCMS ToF sample 45", + "name": "GCMS-ToF-sample-45", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -11091,7 +14481,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-46.mzML", - "name": "GCMS ToF sample 46", + "name": "GCMS-ToF-sample-46", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -11099,7 +14489,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-47.mzML", - "name": "GCMS ToF sample 47", + "name": "GCMS-ToF-sample-47", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -11107,7 +14497,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-48.mzML", - "name": "GCMS ToF sample 48", + "name": "GCMS-ToF-sample-48", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -11115,7 +14505,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-49.mzML", - "name": "GCMS ToF sample 49", + "name": "GCMS-ToF-sample-49", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -11123,7 +14513,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-5.mzML", - "name": "GCMS ToF sample 5", + "name": "GCMS-ToF-sample-5", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -11131,7 +14521,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-50.mzML", - "name": "GCMS ToF sample 50", + "name": "GCMS-ToF-sample-50", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -11139,7 +14529,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-51.mzML", - "name": "GCMS ToF sample 51", + "name": "GCMS-ToF-sample-51", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -11147,7 +14537,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-52.mzML", - "name": "GCMS ToF sample 52", + "name": "GCMS-ToF-sample-52", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -11155,7 +14545,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-53.mzML", - "name": "GCMS ToF sample 53", + "name": "GCMS-ToF-sample-53", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -11163,7 +14553,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-54.mzML", - "name": "GCMS ToF sample 54", + "name": "GCMS-ToF-sample-54", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -11171,7 +14561,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-55.mzML", - "name": "GCMS ToF sample 55", + "name": "GCMS-ToF-sample-55", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -11179,7 +14569,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-56.mzML", - "name": "GCMS ToF sample 56", + "name": "GCMS-ToF-sample-56", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -11187,7 +14577,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-57.mzML", - "name": "GCMS ToF sample 57", + "name": "GCMS-ToF-sample-57", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -11195,7 +14585,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-58.mzML", - "name": "GCMS ToF sample 58", + "name": "GCMS-ToF-sample-58", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -11203,7 +14593,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-59.mzML", - "name": "GCMS ToF sample 59", + "name": "GCMS-ToF-sample-59", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -11211,7 +14601,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-6.mzML", - "name": "GCMS ToF sample 6", + "name": "GCMS-ToF-sample-6", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -11219,7 +14609,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-60.mzML", - "name": "GCMS ToF sample 60", + "name": "GCMS-ToF-sample-60", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -11227,7 +14617,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-61.mzML", - "name": "GCMS ToF sample 61", + "name": "GCMS-ToF-sample-61", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -11235,7 +14625,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-62.mzML", - "name": "GCMS ToF sample 62", + "name": "GCMS-ToF-sample-62", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -11243,7 +14633,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-63.mzML", - "name": "GCMS ToF sample 63", + "name": "GCMS-ToF-sample-63", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -11251,7 +14641,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-64.mzML", - "name": "GCMS ToF sample 64", + "name": "GCMS-ToF-sample-64", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -11259,7 +14649,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-65.mzML", - "name": "GCMS ToF sample 65", + "name": "GCMS-ToF-sample-65", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -11267,7 +14657,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-66.mzML", - "name": "GCMS ToF sample 66", + "name": "GCMS-ToF-sample-66", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -11275,7 +14665,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-68.mzML", - "name": "GCMS ToF sample 68", + "name": "GCMS-ToF-sample-68", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -11283,7 +14673,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-69.mzML", - "name": "GCMS ToF sample 69", + "name": "GCMS-ToF-sample-69", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -11291,7 +14681,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-7.mzML", - "name": "GCMS ToF sample 7", + "name": "GCMS-ToF-sample-7", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -11299,7 +14689,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-70.mzML", - "name": "GCMS ToF sample 70", + "name": "GCMS-ToF-sample-70", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -11307,7 +14697,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-71.mzML", - "name": "GCMS ToF sample 71", + "name": "GCMS-ToF-sample-71", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -11315,7 +14705,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-72.mzML", - "name": "GCMS ToF sample 72", + "name": "GCMS-ToF-sample-72", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -11323,7 +14713,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-73.mzML", - "name": "GCMS ToF sample 73", + "name": "GCMS-ToF-sample-73", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -11331,7 +14721,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-74.mzML", - "name": "GCMS ToF sample 74", + "name": "GCMS-ToF-sample-74", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -11339,7 +14729,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-75.mzML", - "name": "GCMS ToF sample 75", + "name": "GCMS-ToF-sample-75", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -11347,7 +14737,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-76.mzML", - "name": "GCMS ToF sample 76", + "name": "GCMS-ToF-sample-76", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -11355,7 +14745,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-77.mzML", - "name": "GCMS ToF sample 77", + "name": "GCMS-ToF-sample-77", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -11363,7 +14753,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-78.mzML", - "name": "GCMS ToF sample 78", + "name": "GCMS-ToF-sample-78", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -11371,7 +14761,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-79.mzML", - "name": "GCMS ToF sample 79", + "name": "GCMS-ToF-sample-79", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -11379,7 +14769,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-8.mzML", - "name": "GCMS ToF sample 8", + "name": "GCMS-ToF-sample-8", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -11387,7 +14777,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-80.mzML", - "name": "GCMS ToF sample 80", + "name": "GCMS-ToF-sample-80", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -11395,7 +14785,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-81.mzML", - "name": "GCMS ToF sample 81", + "name": "GCMS-ToF-sample-81", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -11403,7 +14793,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-82.mzML", - "name": "GCMS ToF sample 82", + "name": "GCMS-ToF-sample-82", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -11411,7 +14801,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-83.mzML", - "name": "GCMS ToF sample 83", + "name": "GCMS-ToF-sample-83", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -11419,7 +14809,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-84.mzML", - "name": "GCMS ToF sample 84", + "name": "GCMS-ToF-sample-84", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -11427,7 +14817,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-87.mzML", - "name": "GCMS ToF sample 87", + "name": "GCMS-ToF-sample-87", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -11435,7 +14825,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-88.mzML", - "name": "GCMS ToF sample 88", + "name": "GCMS-ToF-sample-88", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -11443,7 +14833,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-89.mzML", - "name": "GCMS ToF sample 89", + "name": "GCMS-ToF-sample-89", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -11451,7 +14841,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-9.mzML", - "name": "GCMS ToF sample 9", + "name": "GCMS-ToF-sample-9", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -11459,7 +14849,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-90.mzML", - "name": "GCMS ToF sample 90", + "name": "GCMS-ToF-sample-90", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -11467,7 +14857,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-91.mzML", - "name": "GCMS ToF sample 91", + "name": "GCMS-ToF-sample-91", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -11475,7 +14865,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-92.mzML", - "name": "GCMS ToF sample 92", + "name": "GCMS-ToF-sample-92", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -11483,7 +14873,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-93.mzML", - "name": "GCMS ToF sample 93", + "name": "GCMS-ToF-sample-93", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -11491,7 +14881,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-94.mzML", - "name": "GCMS ToF sample 94", + "name": "GCMS-ToF-sample-94", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -11499,7 +14889,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-95.mzML", - "name": "GCMS ToF sample 95", + "name": "GCMS-ToF-sample-95", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -11507,7 +14897,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-96.mzML", - "name": "GCMS ToF sample 96", + "name": "GCMS-ToF-sample-96", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -11515,7 +14905,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-97.mzML", - "name": "GCMS ToF sample 97", + "name": "GCMS-ToF-sample-97", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -11523,7 +14913,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-98.mzML", - "name": "GCMS ToF sample 98", + "name": "GCMS-ToF-sample-98", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -11531,7 +14921,7 @@ }, { "location": "file://tmp/GCMS-ToF-sample-99.mzML", - "name": "GCMS ToF sample 99", + "name": "GCMS-ToF-sample-99", "fileFormat": { "accession": "MS:1000584", "name": "mzML format" @@ -11542,6 +14932,7 @@ { "accession": "MS:1001058", "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", "version": "0", "uri": "https://dx.doi.org/10.1021/pr201071t" } @@ -11549,238 +14940,239 @@ }, "qualityMetrics": [ { - "accession": "QC:4000254", - "name": "Peak area feature PCA result", + "accession": "MS:4000092", + "name": "identified MS1 feature area principal component analysis result", + "description": "A table with the PCA results of identified MS1 feature areas.", "value": { - "Run name": [ - "GCMS ToF sample 10", - "GCMS ToF sample 100", - "GCMS ToF sample 101", - "GCMS ToF sample 102", - "GCMS ToF sample 103", - "GCMS ToF sample 104", - "GCMS ToF sample 106", - "GCMS ToF sample 107", - "GCMS ToF sample 108", - "GCMS ToF sample 109", - "GCMS ToF sample 11", - "GCMS ToF sample 110", - "GCMS ToF sample 111", - "GCMS ToF sample 112", - "GCMS ToF sample 113", - "GCMS ToF sample 114", - "GCMS ToF sample 115", - "GCMS ToF sample 116", - "GCMS ToF sample 117", - "GCMS ToF sample 118", - "GCMS ToF sample 119", - "GCMS ToF sample 12", - "GCMS ToF sample 120", - "GCMS ToF sample 121", - "GCMS ToF sample 122", - "GCMS ToF sample 123", - "GCMS ToF sample 124", - "GCMS ToF sample 125", - "GCMS ToF sample 126", - "GCMS ToF sample 127", - "GCMS ToF sample 128", - "GCMS ToF sample 129", - "GCMS ToF sample 13", - "GCMS ToF sample 130", - "GCMS ToF sample 132", - "GCMS ToF sample 133", - "GCMS ToF sample 134", - "GCMS ToF sample 135", - "GCMS ToF sample 136", - "GCMS ToF sample 137", - "GCMS ToF sample 138", - "GCMS ToF sample 139", - "GCMS ToF sample 14", - "GCMS ToF sample 140", - "GCMS ToF sample 141", - "GCMS ToF sample 142", - "GCMS ToF sample 143", - "GCMS ToF sample 144", - "GCMS ToF sample 145", - "GCMS ToF sample 146", - "GCMS ToF sample 147", - "GCMS ToF sample 148", - "GCMS ToF sample 149", - "GCMS ToF sample 15", - "GCMS ToF sample 150", - "GCMS ToF sample 151", - "GCMS ToF sample 152", - "GCMS ToF sample 153", - "GCMS ToF sample 154", - "GCMS ToF sample 155", - "GCMS ToF sample 156", - "GCMS ToF sample 157", - "GCMS ToF sample 158", - "GCMS ToF sample 159", - "GCMS ToF sample 16", - "GCMS ToF sample 160", - "GCMS ToF sample 161", - "GCMS ToF sample 162", - "GCMS ToF sample 163", - "GCMS ToF sample 164", - "GCMS ToF sample 165", - "GCMS ToF sample 166", - "GCMS ToF sample 167", - "GCMS ToF sample 168", - "GCMS ToF sample 169", - "GCMS ToF sample 17", - "GCMS ToF sample 170", - "GCMS ToF sample 171", - "GCMS ToF sample 172", - "GCMS ToF sample 173", - "GCMS ToF sample 177", - "GCMS ToF sample 178", - "GCMS ToF sample 179", - "GCMS ToF sample 18", - "GCMS ToF sample 180", - "GCMS ToF sample 181", - "GCMS ToF sample 182", - "GCMS ToF sample 183", - "GCMS ToF sample 184", - "GCMS ToF sample 185", - "GCMS ToF sample 186", - "GCMS ToF sample 187", - "GCMS ToF sample 188", - "GCMS ToF sample 189", - "GCMS ToF sample 19", - "GCMS ToF sample 190", - "GCMS ToF sample 191", - "GCMS ToF sample 192", - "GCMS ToF sample 193", - "GCMS ToF sample 195", - "GCMS ToF sample 196", - "GCMS ToF sample 197", - "GCMS ToF sample 198", - "GCMS ToF sample 199", - "GCMS ToF sample 2", - "GCMS ToF sample 20", - "GCMS ToF sample 200", - "GCMS ToF sample 201", - "GCMS ToF sample 202", - "GCMS ToF sample 203", - "GCMS ToF sample 204", - "GCMS ToF sample 205", - "GCMS ToF sample 206", - "GCMS ToF sample 207", - "GCMS ToF sample 208", - "GCMS ToF sample 209", - "GCMS ToF sample 21", - "GCMS ToF sample 210", - "GCMS ToF sample 211", - "GCMS ToF sample 212", - "GCMS ToF sample 213", - "GCMS ToF sample 214", - "GCMS ToF sample 216", - "GCMS ToF sample 217", - "GCMS ToF sample 218", - "GCMS ToF sample 219", - "GCMS ToF sample 22", - "GCMS ToF sample 220", - "GCMS ToF sample 221", - "GCMS ToF sample 222", - "GCMS ToF sample 223", - "GCMS ToF sample 224", - "GCMS ToF sample 225", - "GCMS ToF sample 226", - "GCMS ToF sample 227", - "GCMS ToF sample 228", - "GCMS ToF sample 229", - "GCMS ToF sample 23", - "GCMS ToF sample 230", - "GCMS ToF sample 231", - "GCMS ToF sample 232", - "GCMS ToF sample 233", - "GCMS ToF sample 234", - "GCMS ToF sample 235", - "GCMS ToF sample 236", - "GCMS ToF sample 238", - "GCMS ToF sample 239", - "GCMS ToF sample 24", - "GCMS ToF sample 25", - "GCMS ToF sample 26", - "GCMS ToF sample 27", - "GCMS ToF sample 28", - "GCMS ToF sample 29", - "GCMS ToF sample 3", - "GCMS ToF sample 30", - "GCMS ToF sample 32", - "GCMS ToF sample 33", - "GCMS ToF sample 34", - "GCMS ToF sample 35", - "GCMS ToF sample 36", - "GCMS ToF sample 37", - "GCMS ToF sample 38", - "GCMS ToF sample 39", - "GCMS ToF sample 4", - "GCMS ToF sample 40", - "GCMS ToF sample 41", - "GCMS ToF sample 42", - "GCMS ToF sample 43", - "GCMS ToF sample 44", - "GCMS ToF sample 45", - "GCMS ToF sample 46", - "GCMS ToF sample 47", - "GCMS ToF sample 48", - "GCMS ToF sample 49", - "GCMS ToF sample 5", - "GCMS ToF sample 50", - "GCMS ToF sample 51", - "GCMS ToF sample 52", - "GCMS ToF sample 53", - "GCMS ToF sample 54", - "GCMS ToF sample 55", - "GCMS ToF sample 56", - "GCMS ToF sample 57", - "GCMS ToF sample 58", - "GCMS ToF sample 59", - "GCMS ToF sample 6", - "GCMS ToF sample 60", - "GCMS ToF sample 61", - "GCMS ToF sample 62", - "GCMS ToF sample 63", - "GCMS ToF sample 64", - "GCMS ToF sample 65", - "GCMS ToF sample 66", - "GCMS ToF sample 68", - "GCMS ToF sample 69", - "GCMS ToF sample 7", - "GCMS ToF sample 70", - "GCMS ToF sample 71", - "GCMS ToF sample 72", - "GCMS ToF sample 73", - "GCMS ToF sample 74", - "GCMS ToF sample 75", - "GCMS ToF sample 76", - "GCMS ToF sample 77", - "GCMS ToF sample 78", - "GCMS ToF sample 79", - "GCMS ToF sample 8", - "GCMS ToF sample 80", - "GCMS ToF sample 81", - "GCMS ToF sample 82", - "GCMS ToF sample 83", - "GCMS ToF sample 84", - "GCMS ToF sample 87", - "GCMS ToF sample 88", - "GCMS ToF sample 89", - "GCMS ToF sample 9", - "GCMS ToF sample 90", - "GCMS ToF sample 91", - "GCMS ToF sample 92", - "GCMS ToF sample 93", - "GCMS ToF sample 94", - "GCMS ToF sample 95", - "GCMS ToF sample 96", - "GCMS ToF sample 97", - "GCMS ToF sample 98", - "GCMS ToF sample 99" + "MS:4000086": [ + "GCMS-ToF-sample-10", + "GCMS-ToF-sample-100", + "GCMS-ToF-sample-101", + "GCMS-ToF-sample-102", + "GCMS-ToF-sample-103", + "GCMS-ToF-sample-104", + "GCMS-ToF-sample-106", + "GCMS-ToF-sample-107", + "GCMS-ToF-sample-108", + "GCMS-ToF-sample-109", + "GCMS-ToF-sample-11", + "GCMS-ToF-sample-110", + "GCMS-ToF-sample-111", + "GCMS-ToF-sample-112", + "GCMS-ToF-sample-113", + "GCMS-ToF-sample-114", + "GCMS-ToF-sample-115", + "GCMS-ToF-sample-116", + "GCMS-ToF-sample-117", + "GCMS-ToF-sample-118", + "GCMS-ToF-sample-119", + "GCMS-ToF-sample-12", + "GCMS-ToF-sample-120", + "GCMS-ToF-sample-121", + "GCMS-ToF-sample-122", + "GCMS-ToF-sample-123", + "GCMS-ToF-sample-124", + "GCMS-ToF-sample-125", + "GCMS-ToF-sample-126", + "GCMS-ToF-sample-127", + "GCMS-ToF-sample-128", + "GCMS-ToF-sample-129", + "GCMS-ToF-sample-13", + "GCMS-ToF-sample-130", + "GCMS-ToF-sample-132", + "GCMS-ToF-sample-133", + "GCMS-ToF-sample-134", + "GCMS-ToF-sample-135", + "GCMS-ToF-sample-136", + "GCMS-ToF-sample-137", + "GCMS-ToF-sample-138", + "GCMS-ToF-sample-139", + "GCMS-ToF-sample-14", + "GCMS-ToF-sample-140", + "GCMS-ToF-sample-141", + "GCMS-ToF-sample-142", + "GCMS-ToF-sample-143", + "GCMS-ToF-sample-144", + "GCMS-ToF-sample-145", + "GCMS-ToF-sample-146", + "GCMS-ToF-sample-147", + "GCMS-ToF-sample-148", + "GCMS-ToF-sample-149", + "GCMS-ToF-sample-15", + "GCMS-ToF-sample-150", + "GCMS-ToF-sample-151", + "GCMS-ToF-sample-152", + "GCMS-ToF-sample-153", + "GCMS-ToF-sample-154", + "GCMS-ToF-sample-155", + "GCMS-ToF-sample-156", + "GCMS-ToF-sample-157", + "GCMS-ToF-sample-158", + "GCMS-ToF-sample-159", + "GCMS-ToF-sample-16", + "GCMS-ToF-sample-160", + "GCMS-ToF-sample-161", + "GCMS-ToF-sample-162", + "GCMS-ToF-sample-163", + "GCMS-ToF-sample-164", + "GCMS-ToF-sample-165", + "GCMS-ToF-sample-166", + "GCMS-ToF-sample-167", + "GCMS-ToF-sample-168", + "GCMS-ToF-sample-169", + "GCMS-ToF-sample-17", + "GCMS-ToF-sample-170", + "GCMS-ToF-sample-171", + "GCMS-ToF-sample-172", + "GCMS-ToF-sample-173", + "GCMS-ToF-sample-177", + "GCMS-ToF-sample-178", + "GCMS-ToF-sample-179", + "GCMS-ToF-sample-18", + "GCMS-ToF-sample-180", + "GCMS-ToF-sample-181", + "GCMS-ToF-sample-182", + "GCMS-ToF-sample-183", + "GCMS-ToF-sample-184", + "GCMS-ToF-sample-185", + "GCMS-ToF-sample-186", + "GCMS-ToF-sample-187", + "GCMS-ToF-sample-188", + "GCMS-ToF-sample-189", + "GCMS-ToF-sample-19", + "GCMS-ToF-sample-190", + "GCMS-ToF-sample-191", + "GCMS-ToF-sample-192", + "GCMS-ToF-sample-193", + "GCMS-ToF-sample-195", + "GCMS-ToF-sample-196", + "GCMS-ToF-sample-197", + "GCMS-ToF-sample-198", + "GCMS-ToF-sample-199", + "GCMS-ToF-sample-2", + "GCMS-ToF-sample-20", + "GCMS-ToF-sample-200", + "GCMS-ToF-sample-201", + "GCMS-ToF-sample-202", + "GCMS-ToF-sample-203", + "GCMS-ToF-sample-204", + "GCMS-ToF-sample-205", + "GCMS-ToF-sample-206", + "GCMS-ToF-sample-207", + "GCMS-ToF-sample-208", + "GCMS-ToF-sample-209", + "GCMS-ToF-sample-21", + "GCMS-ToF-sample-210", + "GCMS-ToF-sample-211", + "GCMS-ToF-sample-212", + "GCMS-ToF-sample-213", + "GCMS-ToF-sample-214", + "GCMS-ToF-sample-216", + "GCMS-ToF-sample-217", + "GCMS-ToF-sample-218", + "GCMS-ToF-sample-219", + "GCMS-ToF-sample-22", + "GCMS-ToF-sample-220", + "GCMS-ToF-sample-221", + "GCMS-ToF-sample-222", + "GCMS-ToF-sample-223", + "GCMS-ToF-sample-224", + "GCMS-ToF-sample-225", + "GCMS-ToF-sample-226", + "GCMS-ToF-sample-227", + "GCMS-ToF-sample-228", + "GCMS-ToF-sample-229", + "GCMS-ToF-sample-23", + "GCMS-ToF-sample-230", + "GCMS-ToF-sample-231", + "GCMS-ToF-sample-232", + "GCMS-ToF-sample-233", + "GCMS-ToF-sample-234", + "GCMS-ToF-sample-235", + "GCMS-ToF-sample-236", + "GCMS-ToF-sample-238", + "GCMS-ToF-sample-239", + "GCMS-ToF-sample-24", + "GCMS-ToF-sample-25", + "GCMS-ToF-sample-26", + "GCMS-ToF-sample-27", + "GCMS-ToF-sample-28", + "GCMS-ToF-sample-29", + "GCMS-ToF-sample-3", + "GCMS-ToF-sample-30", + "GCMS-ToF-sample-32", + "GCMS-ToF-sample-33", + "GCMS-ToF-sample-34", + "GCMS-ToF-sample-35", + "GCMS-ToF-sample-36", + "GCMS-ToF-sample-37", + "GCMS-ToF-sample-38", + "GCMS-ToF-sample-39", + "GCMS-ToF-sample-4", + "GCMS-ToF-sample-40", + "GCMS-ToF-sample-41", + "GCMS-ToF-sample-42", + "GCMS-ToF-sample-43", + "GCMS-ToF-sample-44", + "GCMS-ToF-sample-45", + "GCMS-ToF-sample-46", + "GCMS-ToF-sample-47", + "GCMS-ToF-sample-48", + "GCMS-ToF-sample-49", + "GCMS-ToF-sample-5", + "GCMS-ToF-sample-50", + "GCMS-ToF-sample-51", + "GCMS-ToF-sample-52", + "GCMS-ToF-sample-53", + "GCMS-ToF-sample-54", + "GCMS-ToF-sample-55", + "GCMS-ToF-sample-56", + "GCMS-ToF-sample-57", + "GCMS-ToF-sample-58", + "GCMS-ToF-sample-59", + "GCMS-ToF-sample-6", + "GCMS-ToF-sample-60", + "GCMS-ToF-sample-61", + "GCMS-ToF-sample-62", + "GCMS-ToF-sample-63", + "GCMS-ToF-sample-64", + "GCMS-ToF-sample-65", + "GCMS-ToF-sample-66", + "GCMS-ToF-sample-68", + "GCMS-ToF-sample-69", + "GCMS-ToF-sample-7", + "GCMS-ToF-sample-70", + "GCMS-ToF-sample-71", + "GCMS-ToF-sample-72", + "GCMS-ToF-sample-73", + "GCMS-ToF-sample-74", + "GCMS-ToF-sample-75", + "GCMS-ToF-sample-76", + "GCMS-ToF-sample-77", + "GCMS-ToF-sample-78", + "GCMS-ToF-sample-79", + "GCMS-ToF-sample-8", + "GCMS-ToF-sample-80", + "GCMS-ToF-sample-81", + "GCMS-ToF-sample-82", + "GCMS-ToF-sample-83", + "GCMS-ToF-sample-84", + "GCMS-ToF-sample-87", + "GCMS-ToF-sample-88", + "GCMS-ToF-sample-89", + "GCMS-ToF-sample-9", + "GCMS-ToF-sample-90", + "GCMS-ToF-sample-91", + "GCMS-ToF-sample-92", + "GCMS-ToF-sample-93", + "GCMS-ToF-sample-94", + "GCMS-ToF-sample-95", + "GCMS-ToF-sample-96", + "GCMS-ToF-sample-97", + "GCMS-ToF-sample-98", + "GCMS-ToF-sample-99" ], - "PCA Dimension 1": [ + "MS:4000081": [ -3.3489633839, 0.4191257477, 6.8241553933, @@ -12008,7 +15400,7 @@ -2.928425603, 10.0001640731 ], - "PCA Dimension 2": [ + "MS:4000082": [ -2.3414347017, 2.0552198422, 1.5142354815, @@ -12236,7 +15628,7 @@ 4.1755869513, 1.9181471533 ], - "PCA Dimension 3": [ + "MS:4000083": [ -1.486755263, -0.3965900879, 1.1636677021, @@ -12464,7 +15856,7 @@ -0.449581606, -1.348393423 ], - "PCA Dimension 4": [ + "MS:4000084": [ -0.2766203768, 1.7808802633, 0.1736233713, @@ -12692,7 +16084,7 @@ 0.3337123246, 0.2758586347 ], - "PCA Dimension 5": [ + "MS:4000085": [ -2.6836316103, -2.0202377954, -3.0888055462, @@ -12920,7 +16312,7 @@ -0.8148747906, 0.7498869276 ], - "Injection sequence number": [ + "MS:4000089": [ 13, 16, 17, @@ -13148,7 +16540,7 @@ 14, 15 ], - "Batch label": [ + "MS:4000088": [ 4, 7, 7, @@ -13379,238 +16771,239 @@ } }, { - "accession": "QC:4000255", - "name": "Batch corrected peak area feature PCA result", + "accession": "MS:4000094", + "name": "batch-corrected identified MS1 feature area principal component analysis result", + "description": "A table with the PCA results of identified MS1 feature areas after batch-correction.", "value": { - "Run name": [ - "GCMS ToF sample 10", - "GCMS ToF sample 100", - "GCMS ToF sample 101", - "GCMS ToF sample 102", - "GCMS ToF sample 103", - "GCMS ToF sample 104", - "GCMS ToF sample 106", - "GCMS ToF sample 107", - "GCMS ToF sample 108", - "GCMS ToF sample 109", - "GCMS ToF sample 11", - "GCMS ToF sample 110", - "GCMS ToF sample 111", - "GCMS ToF sample 112", - "GCMS ToF sample 113", - "GCMS ToF sample 114", - "GCMS ToF sample 115", - "GCMS ToF sample 116", - "GCMS ToF sample 117", - "GCMS ToF sample 118", - "GCMS ToF sample 119", - "GCMS ToF sample 12", - "GCMS ToF sample 120", - "GCMS ToF sample 121", - "GCMS ToF sample 122", - "GCMS ToF sample 123", - "GCMS ToF sample 124", - "GCMS ToF sample 125", - "GCMS ToF sample 126", - "GCMS ToF sample 127", - "GCMS ToF sample 128", - "GCMS ToF sample 129", - "GCMS ToF sample 13", - "GCMS ToF sample 130", - "GCMS ToF sample 132", - "GCMS ToF sample 133", - "GCMS ToF sample 134", - "GCMS ToF sample 135", - "GCMS ToF sample 136", - "GCMS ToF sample 137", - "GCMS ToF sample 138", - "GCMS ToF sample 139", - "GCMS ToF sample 14", - "GCMS ToF sample 140", - "GCMS ToF sample 141", - "GCMS ToF sample 142", - "GCMS ToF sample 143", - "GCMS ToF sample 144", - "GCMS ToF sample 145", - "GCMS ToF sample 146", - "GCMS ToF sample 147", - "GCMS ToF sample 148", - "GCMS ToF sample 149", - "GCMS ToF sample 15", - "GCMS ToF sample 150", - "GCMS ToF sample 151", - "GCMS ToF sample 152", - "GCMS ToF sample 153", - "GCMS ToF sample 154", - "GCMS ToF sample 155", - "GCMS ToF sample 156", - "GCMS ToF sample 157", - "GCMS ToF sample 158", - "GCMS ToF sample 159", - "GCMS ToF sample 16", - "GCMS ToF sample 160", - "GCMS ToF sample 161", - "GCMS ToF sample 162", - "GCMS ToF sample 163", - "GCMS ToF sample 164", - "GCMS ToF sample 165", - "GCMS ToF sample 166", - "GCMS ToF sample 167", - "GCMS ToF sample 168", - "GCMS ToF sample 169", - "GCMS ToF sample 17", - "GCMS ToF sample 170", - "GCMS ToF sample 171", - "GCMS ToF sample 172", - "GCMS ToF sample 173", - "GCMS ToF sample 177", - "GCMS ToF sample 178", - "GCMS ToF sample 179", - "GCMS ToF sample 18", - "GCMS ToF sample 180", - "GCMS ToF sample 181", - "GCMS ToF sample 182", - "GCMS ToF sample 183", - "GCMS ToF sample 184", - "GCMS ToF sample 185", - "GCMS ToF sample 186", - "GCMS ToF sample 187", - "GCMS ToF sample 188", - "GCMS ToF sample 189", - "GCMS ToF sample 19", - "GCMS ToF sample 190", - "GCMS ToF sample 191", - "GCMS ToF sample 192", - "GCMS ToF sample 193", - "GCMS ToF sample 195", - "GCMS ToF sample 196", - "GCMS ToF sample 197", - "GCMS ToF sample 198", - "GCMS ToF sample 199", - "GCMS ToF sample 2", - "GCMS ToF sample 20", - "GCMS ToF sample 200", - "GCMS ToF sample 201", - "GCMS ToF sample 202", - "GCMS ToF sample 203", - "GCMS ToF sample 204", - "GCMS ToF sample 205", - "GCMS ToF sample 206", - "GCMS ToF sample 207", - "GCMS ToF sample 208", - "GCMS ToF sample 209", - "GCMS ToF sample 21", - "GCMS ToF sample 210", - "GCMS ToF sample 211", - "GCMS ToF sample 212", - "GCMS ToF sample 213", - "GCMS ToF sample 214", - "GCMS ToF sample 216", - "GCMS ToF sample 217", - "GCMS ToF sample 218", - "GCMS ToF sample 219", - "GCMS ToF sample 22", - "GCMS ToF sample 220", - "GCMS ToF sample 221", - "GCMS ToF sample 222", - "GCMS ToF sample 223", - "GCMS ToF sample 224", - "GCMS ToF sample 225", - "GCMS ToF sample 226", - "GCMS ToF sample 227", - "GCMS ToF sample 228", - "GCMS ToF sample 229", - "GCMS ToF sample 23", - "GCMS ToF sample 230", - "GCMS ToF sample 231", - "GCMS ToF sample 232", - "GCMS ToF sample 233", - "GCMS ToF sample 234", - "GCMS ToF sample 235", - "GCMS ToF sample 236", - "GCMS ToF sample 238", - "GCMS ToF sample 239", - "GCMS ToF sample 24", - "GCMS ToF sample 25", - "GCMS ToF sample 26", - "GCMS ToF sample 27", - "GCMS ToF sample 28", - "GCMS ToF sample 29", - "GCMS ToF sample 3", - "GCMS ToF sample 30", - "GCMS ToF sample 32", - "GCMS ToF sample 33", - "GCMS ToF sample 34", - "GCMS ToF sample 35", - "GCMS ToF sample 36", - "GCMS ToF sample 37", - "GCMS ToF sample 38", - "GCMS ToF sample 39", - "GCMS ToF sample 4", - "GCMS ToF sample 40", - "GCMS ToF sample 41", - "GCMS ToF sample 42", - "GCMS ToF sample 43", - "GCMS ToF sample 44", - "GCMS ToF sample 45", - "GCMS ToF sample 46", - "GCMS ToF sample 47", - "GCMS ToF sample 48", - "GCMS ToF sample 49", - "GCMS ToF sample 5", - "GCMS ToF sample 50", - "GCMS ToF sample 51", - "GCMS ToF sample 52", - "GCMS ToF sample 53", - "GCMS ToF sample 54", - "GCMS ToF sample 55", - "GCMS ToF sample 56", - "GCMS ToF sample 57", - "GCMS ToF sample 58", - "GCMS ToF sample 59", - "GCMS ToF sample 6", - "GCMS ToF sample 60", - "GCMS ToF sample 61", - "GCMS ToF sample 62", - "GCMS ToF sample 63", - "GCMS ToF sample 64", - "GCMS ToF sample 65", - "GCMS ToF sample 66", - "GCMS ToF sample 68", - "GCMS ToF sample 69", - "GCMS ToF sample 7", - "GCMS ToF sample 70", - "GCMS ToF sample 71", - "GCMS ToF sample 72", - "GCMS ToF sample 73", - "GCMS ToF sample 74", - "GCMS ToF sample 75", - "GCMS ToF sample 76", - "GCMS ToF sample 77", - "GCMS ToF sample 78", - "GCMS ToF sample 79", - "GCMS ToF sample 8", - "GCMS ToF sample 80", - "GCMS ToF sample 81", - "GCMS ToF sample 82", - "GCMS ToF sample 83", - "GCMS ToF sample 84", - "GCMS ToF sample 87", - "GCMS ToF sample 88", - "GCMS ToF sample 89", - "GCMS ToF sample 9", - "GCMS ToF sample 90", - "GCMS ToF sample 91", - "GCMS ToF sample 92", - "GCMS ToF sample 93", - "GCMS ToF sample 94", - "GCMS ToF sample 95", - "GCMS ToF sample 96", - "GCMS ToF sample 97", - "GCMS ToF sample 98", - "GCMS ToF sample 99" + "MS:4000086": [ + "GCMS-ToF-sample-10", + "GCMS-ToF-sample-100", + "GCMS-ToF-sample-101", + "GCMS-ToF-sample-102", + "GCMS-ToF-sample-103", + "GCMS-ToF-sample-104", + "GCMS-ToF-sample-106", + "GCMS-ToF-sample-107", + "GCMS-ToF-sample-108", + "GCMS-ToF-sample-109", + "GCMS-ToF-sample-11", + "GCMS-ToF-sample-110", + "GCMS-ToF-sample-111", + "GCMS-ToF-sample-112", + "GCMS-ToF-sample-113", + "GCMS-ToF-sample-114", + "GCMS-ToF-sample-115", + "GCMS-ToF-sample-116", + "GCMS-ToF-sample-117", + "GCMS-ToF-sample-118", + "GCMS-ToF-sample-119", + "GCMS-ToF-sample-12", + "GCMS-ToF-sample-120", + "GCMS-ToF-sample-121", + "GCMS-ToF-sample-122", + "GCMS-ToF-sample-123", + "GCMS-ToF-sample-124", + "GCMS-ToF-sample-125", + "GCMS-ToF-sample-126", + "GCMS-ToF-sample-127", + "GCMS-ToF-sample-128", + "GCMS-ToF-sample-129", + "GCMS-ToF-sample-13", + "GCMS-ToF-sample-130", + "GCMS-ToF-sample-132", + "GCMS-ToF-sample-133", + "GCMS-ToF-sample-134", + "GCMS-ToF-sample-135", + "GCMS-ToF-sample-136", + "GCMS-ToF-sample-137", + "GCMS-ToF-sample-138", + "GCMS-ToF-sample-139", + "GCMS-ToF-sample-14", + "GCMS-ToF-sample-140", + "GCMS-ToF-sample-141", + "GCMS-ToF-sample-142", + "GCMS-ToF-sample-143", + "GCMS-ToF-sample-144", + "GCMS-ToF-sample-145", + "GCMS-ToF-sample-146", + "GCMS-ToF-sample-147", + "GCMS-ToF-sample-148", + "GCMS-ToF-sample-149", + "GCMS-ToF-sample-15", + "GCMS-ToF-sample-150", + "GCMS-ToF-sample-151", + "GCMS-ToF-sample-152", + "GCMS-ToF-sample-153", + "GCMS-ToF-sample-154", + "GCMS-ToF-sample-155", + "GCMS-ToF-sample-156", + "GCMS-ToF-sample-157", + "GCMS-ToF-sample-158", + "GCMS-ToF-sample-159", + "GCMS-ToF-sample-16", + "GCMS-ToF-sample-160", + "GCMS-ToF-sample-161", + "GCMS-ToF-sample-162", + "GCMS-ToF-sample-163", + "GCMS-ToF-sample-164", + "GCMS-ToF-sample-165", + "GCMS-ToF-sample-166", + "GCMS-ToF-sample-167", + "GCMS-ToF-sample-168", + "GCMS-ToF-sample-169", + "GCMS-ToF-sample-17", + "GCMS-ToF-sample-170", + "GCMS-ToF-sample-171", + "GCMS-ToF-sample-172", + "GCMS-ToF-sample-173", + "GCMS-ToF-sample-177", + "GCMS-ToF-sample-178", + "GCMS-ToF-sample-179", + "GCMS-ToF-sample-18", + "GCMS-ToF-sample-180", + "GCMS-ToF-sample-181", + "GCMS-ToF-sample-182", + "GCMS-ToF-sample-183", + "GCMS-ToF-sample-184", + "GCMS-ToF-sample-185", + "GCMS-ToF-sample-186", + "GCMS-ToF-sample-187", + "GCMS-ToF-sample-188", + "GCMS-ToF-sample-189", + "GCMS-ToF-sample-19", + "GCMS-ToF-sample-190", + "GCMS-ToF-sample-191", + "GCMS-ToF-sample-192", + "GCMS-ToF-sample-193", + "GCMS-ToF-sample-195", + "GCMS-ToF-sample-196", + "GCMS-ToF-sample-197", + "GCMS-ToF-sample-198", + "GCMS-ToF-sample-199", + "GCMS-ToF-sample-2", + "GCMS-ToF-sample-20", + "GCMS-ToF-sample-200", + "GCMS-ToF-sample-201", + "GCMS-ToF-sample-202", + "GCMS-ToF-sample-203", + "GCMS-ToF-sample-204", + "GCMS-ToF-sample-205", + "GCMS-ToF-sample-206", + "GCMS-ToF-sample-207", + "GCMS-ToF-sample-208", + "GCMS-ToF-sample-209", + "GCMS-ToF-sample-21", + "GCMS-ToF-sample-210", + "GCMS-ToF-sample-211", + "GCMS-ToF-sample-212", + "GCMS-ToF-sample-213", + "GCMS-ToF-sample-214", + "GCMS-ToF-sample-216", + "GCMS-ToF-sample-217", + "GCMS-ToF-sample-218", + "GCMS-ToF-sample-219", + "GCMS-ToF-sample-22", + "GCMS-ToF-sample-220", + "GCMS-ToF-sample-221", + "GCMS-ToF-sample-222", + "GCMS-ToF-sample-223", + "GCMS-ToF-sample-224", + "GCMS-ToF-sample-225", + "GCMS-ToF-sample-226", + "GCMS-ToF-sample-227", + "GCMS-ToF-sample-228", + "GCMS-ToF-sample-229", + "GCMS-ToF-sample-23", + "GCMS-ToF-sample-230", + "GCMS-ToF-sample-231", + "GCMS-ToF-sample-232", + "GCMS-ToF-sample-233", + "GCMS-ToF-sample-234", + "GCMS-ToF-sample-235", + "GCMS-ToF-sample-236", + "GCMS-ToF-sample-238", + "GCMS-ToF-sample-239", + "GCMS-ToF-sample-24", + "GCMS-ToF-sample-25", + "GCMS-ToF-sample-26", + "GCMS-ToF-sample-27", + "GCMS-ToF-sample-28", + "GCMS-ToF-sample-29", + "GCMS-ToF-sample-3", + "GCMS-ToF-sample-30", + "GCMS-ToF-sample-32", + "GCMS-ToF-sample-33", + "GCMS-ToF-sample-34", + "GCMS-ToF-sample-35", + "GCMS-ToF-sample-36", + "GCMS-ToF-sample-37", + "GCMS-ToF-sample-38", + "GCMS-ToF-sample-39", + "GCMS-ToF-sample-4", + "GCMS-ToF-sample-40", + "GCMS-ToF-sample-41", + "GCMS-ToF-sample-42", + "GCMS-ToF-sample-43", + "GCMS-ToF-sample-44", + "GCMS-ToF-sample-45", + "GCMS-ToF-sample-46", + "GCMS-ToF-sample-47", + "GCMS-ToF-sample-48", + "GCMS-ToF-sample-49", + "GCMS-ToF-sample-5", + "GCMS-ToF-sample-50", + "GCMS-ToF-sample-51", + "GCMS-ToF-sample-52", + "GCMS-ToF-sample-53", + "GCMS-ToF-sample-54", + "GCMS-ToF-sample-55", + "GCMS-ToF-sample-56", + "GCMS-ToF-sample-57", + "GCMS-ToF-sample-58", + "GCMS-ToF-sample-59", + "GCMS-ToF-sample-6", + "GCMS-ToF-sample-60", + "GCMS-ToF-sample-61", + "GCMS-ToF-sample-62", + "GCMS-ToF-sample-63", + "GCMS-ToF-sample-64", + "GCMS-ToF-sample-65", + "GCMS-ToF-sample-66", + "GCMS-ToF-sample-68", + "GCMS-ToF-sample-69", + "GCMS-ToF-sample-7", + "GCMS-ToF-sample-70", + "GCMS-ToF-sample-71", + "GCMS-ToF-sample-72", + "GCMS-ToF-sample-73", + "GCMS-ToF-sample-74", + "GCMS-ToF-sample-75", + "GCMS-ToF-sample-76", + "GCMS-ToF-sample-77", + "GCMS-ToF-sample-78", + "GCMS-ToF-sample-79", + "GCMS-ToF-sample-8", + "GCMS-ToF-sample-80", + "GCMS-ToF-sample-81", + "GCMS-ToF-sample-82", + "GCMS-ToF-sample-83", + "GCMS-ToF-sample-84", + "GCMS-ToF-sample-87", + "GCMS-ToF-sample-88", + "GCMS-ToF-sample-89", + "GCMS-ToF-sample-9", + "GCMS-ToF-sample-90", + "GCMS-ToF-sample-91", + "GCMS-ToF-sample-92", + "GCMS-ToF-sample-93", + "GCMS-ToF-sample-94", + "GCMS-ToF-sample-95", + "GCMS-ToF-sample-96", + "GCMS-ToF-sample-97", + "GCMS-ToF-sample-98", + "GCMS-ToF-sample-99" ], - "PCA Dimension 1": [ + "MS:4000081": [ -0.4378513055, 0.041082478, 5.464116568, @@ -13838,7 +17231,7 @@ -3.0005375919, 7.3861383357 ], - "PCA Dimension 2": [ + "MS:4000082": [ -1.3379076029, 2.0719734906, 3.1049060343, @@ -14066,7 +17459,7 @@ 3.8521735705, 3.4340567459 ], - "PCA Dimension 3": [ + "MS:4000083": [ 2.4957145183, 2.0074886436, 2.6374608754, @@ -14294,7 +17687,7 @@ -0.163433963, 3.6158192131 ], - "PCA Dimension 4": [ + "MS:4000084": [ 2.195431331, -1.3532219705, 1.9931159041, @@ -14522,7 +17915,7 @@ 0.1593662527, -0.2545236535 ], - "PCA Dimension 5": [ + "MS:4000085": [ 0.7936133863, -0.1016825037, -0.9434314272, @@ -14750,7 +18143,7 @@ -0.8492553328, 3.8661843459 ], - "Injection sequence number": [ + "MS:4000089": [ 13, 16, 17, @@ -14978,7 +18371,7 @@ 14, 15 ], - "Batch label": [ + "MS:4000088": [ 4, 7, 7, @@ -15212,15 +18605,10 @@ } ], "controlledVocabularies": [ - { - "name": "Proteomics Standards Initiative Quality Control Ontology", - "uri": "https://github.com/HUPO-PSI/qcML-development/blob/master/cv/v0_1_0/qc-cv.obo", - "version": "0.1.0" - }, { "name": "Proteomics Standards Initiative Mass Spectrometry Ontology", - "uri": "https://github.com/HUPO-PSI/psi-ms-CV/blob/master/psi-ms.obo", - "version": "4.1.7" + "uri": "https://github.com/HUPO-PSI/psi-ms-CV/releases/download/v4.1.157/psi-ms.obo", + "version": "4.1.157" } ] } diff --git a/specification_documents/examples/example_qc2_longitudinal.mzQC b/specification_documents/examples/example_qc2_longitudinal.mzQC new file mode 100644 index 00000000..27617724 --- /dev/null +++ b/specification_documents/examples/example_qc2_longitudinal.mzQC @@ -0,0 +1,182 @@ +{ + "mzQC": { + "creationDate": "2020-12-03T19:51:02Z", + "version": "1.0.0", + "contactName": "Mathias Walzer", + "contactAddress": "walzer@ebi.ac.uk", + "description": "This is an example of an mzQC file produced from a proteomics QC2 sample. 20 ug dried Pierce HeLa protein digest standard from Thermo Fisher Scientific (Part number: 88329) are dissolved in 200 uL of 0.1% formic acid in water to a final concentration of 100 ng/uL. A total amount of 1 uL (100ng) is injected per analysis.", + "runQualities": [ + { + "metadata": { + "inputFiles": [ + { + "location": "file://tmp/QC2_18052020.mzML", + "name": "QC2_18052020_mzML", + "fileFormat": { + "accession": "MS:1000584", + "name": "mzML format" + }, + "fileProperties": [ + { + "accession": "MS:1000747", + "name": "completion time", + "value": "2020-05-18 09:20:48" + }, + { + "accession": "MS:1000569", + "name": "SHA-1", + "value": "fbe692c887404179518089abc670484c" + }, + { + "accession": "MS:1000031", + "name": "instrument model", + "value": "LTQ Orbitrap Velos" + } + ] + }, + { + "location": "file://tmp/QC2_18052020.mzid", + "name": "QC2_18052020_mzId", + "fileFormat": { + "accession": "MS:1002073", + "name": "mzIdentML format" + } + } + ], + "analysisSoftware": [ + { + "accession": "MS:1001058", + "name": "quality estimation by manual validation", + "description": "The quality estimation was done manually.", + "version": "0", + "uri": "https://dx.doi.org/10.1021/pr201071t" + }, + { + "accession": "MS:1000799", + "name": "custom unreleased software tool", + "description": "A software tool that has not yet been released. The value should describe the software. Please do not use this term for publicly available software - contact the PSI-MS working group in order to have another CV term added.", + "value": "mzqc-pylib", + "version": "0", + "uri": "https://hupo-psi.github.io/mzQC/unknown.html" + } + ] + }, + "qualityMetrics": [ + { + "accession": "MS:4000060", + "name": "number of MS2 spectra", + "description": "The number of MS2 events in the run.", + "value": 62299, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } + }, + { + "accession": "MS:1003251", + "name": "count of identified spectra", + "description": "The number of spectra that pass the threshold to be considered identified with sufficient confidence.", + "value": 24765, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } + }, + { + "accession": "MS:1003250", + "name": "count of identified peptidoforms", + "description": "The number of peptidoforms that pass the threshold to be considered identified with sufficient confidence.", + "value": 22241, + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } + }, + { + "accession": "MS:1002404", + "name": "count of identified proteins", + "description": "The number of proteins that have been identified, which must match the number of groups that pass the threshold in the file.", + "value": "5504", + "unit": { + "accession": "UO:0000189", + "name": "count unit" + } + }, + { + "accession": "MS:4000078", + "name": "QC2 sample mass accuracies", + "description": "Observed mass accuracy for the peptides of a QC2 sample measurement. The table should contain the peptides as described in the QC2 sample metric term, missing are interpreted as not detected.", + "value": { + "MS:1003169": [ + "YAEAVTR", + "STLTDSLVC(Carbamidomethyl)K", + "SLADELALVDVLEDK", + "NPDDITNEEYGEFYK", + "LAVDEEENADNNTK", + "FEELNMDLFR", + "EAALSTALSEK", + "DDVAQTDLLQIDPNFGSK", + "RFPGYDSESK", + "EATTEFSVDAR", + "EQFLDGDGWTSR" + ], + "MS:4000072": [ + -0.2346854518740762, + -0.08024023890884578, + -0.1322012562867409, + -0.2259441806378488, + -0.10596535779273217, + 0.28345130855013684, + -0.08600783742175504, + -0.3683484942567654, + -0.03348194493295555, + -0.41789282666789496, + -0.12794363836212685 + ] + } + }, + { + "accession": "MS:4000079", + "name": "QC2 sample intensities", + "description": "Observed intensities for the peptides of a QC2 sample measurement within 5 ppm and +/- 240 s RT tolerance. Different metrics of observed intensities are possible, at least one must be present. The table should contain the peptides as defined in the parent QC2 sample metric term, missing are interpreted as not detected.", + "value": { + "MS:1003169": [ + "YAEAVTR", + "STLTDSLVC(Carbamidomethyl)K", + "SLADELALVDVLEDK", + "NPDDITNEEYGEFYK", + "LAVDEEENADNNTK", + "FEELNMDLFR", + "EAALSTALSEK", + "DDVAQTDLLQIDPNFGSK", + "RFPGYDSESK", + "EATTEFSVDAR", + "EQFLDGDGWTSR" + ], + "MS:1001844": [ + 1234940000, + 922790000, + 80819100, + 478714000, + 254935000, + 52841200, + 243597000, + 24581800, + 707504000, + 129063000, + 205583000 + ] + } + } + ] + } + ], + "controlledVocabularies": [ + { + "name": "Proteomics Standards Initiative Mass Spectrometry Ontology", + "uri": "https://github.com/HUPO-PSI/psi-ms-CV/releases/download/v4.1.157/psi-ms.obo", + "version": "4.1.172" + } + ] + } +}