-
Notifications
You must be signed in to change notification settings - Fork 1
/
QQ_R2.cw
355 lines (287 loc) · 6.55 KB
/
QQ_R2.cw
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
/* 1H QQ relaxation measurement in methyl groups
based on 2016 Yuwen sequence
Assumes that sample is specifically 13CH3 labeled
1H: O1 on methyls (0.8 ppm)
pwh = p1 1H pw90 @ power level pl1 highest power
13C: O2 centre at 20 ppm
pwc = p2 13C pw90 @ power level pl2 highest power
power level pl21 is used for 13C decoupling.
*/
prosol relations=<triple>
#include <Avance.incl>
#include <Grad.incl>
#include <Delay.incl>
/***********************/
/* Define pulses */
/***********************/
define pulse dly_pg1 /* Messerle purge pulse */
"dly_pg1=2m"
define pulse dly_pg2 /* Messerle purge pulse */
"dly_pg2=3.4m"
define pulse pwh
"pwh=p1" /* 1H hard pulse at power level p1 (tpwr) */
define pulse pwc
"pwc=p3" /* 13C pulse at power level pl2 (dhpwr) */
#ifdef Ddec
define pulse pwd
"pwd=p30" /* 2H pulse at power pl4 */
#endif
/************************/
/* Define delays */
/************************/
"in0=inf2/2"
"d11=30m"
/************************/
/* Define f1180 */
/************************/
"d0=larger((in0)/2 - 2.0*pwh, 2e-7)"
define delay taua
"taua=d3" /* d3 ~ 1.8-2ms ~ 1.0s/(4*125.3) ~ 1 / 4J(CH) */
define delay taub
"taub=d4" /* d4 = 1/4JCH exactly */
"acqt0=0" /* select 'DIGIMOD = baseopt' to execute */
aqseq 312
1 ze
#ifdef Ddec
; d11 LOCKDEC_ON /* Not required for AvanceIII-HD */
50u LOCKH_ON
d11 H2_PULSE
2u pl41:f4
#endif /*Ddec*/
2 d11 do:f2
20u pl1:f1 pl2:f2
#ifdef Ddec
d11 H2_LOCK
6m LOCKH_OFF
#endif /*Ddec*/
/******************/
/* Messerle purge */
/******************/
20u pl11:f1
(dly_pg1 ph26):f1
20u
(dly_pg2 ph27):f1
; off-resonance presat
30u fq=cnst10(bf hz):f1
30u pl9:f1
d1 cw:f1 ph26
4u do:f1
30u fq=0:f1
20u pl1:f1
#ifdef Ddec
50u LOCKH_ON
15u H2_PULSE
#endif
/****************************************/
/* Destroy 13C equlibrium magnetization */
/****************************************/
(pwc ph26):f2
#ifdef Ddec
20u UNBLKGRAMP
#else
20u UNBLKGRAD
#endif
2u
p50:gp0
d16
/***********************/
/* Create TQ coherence */
/***********************/
(pwh ph1):f1
2u
p51:gp1
d16
"DELTA = taua - 2u - p51 - d16 - pwh*2.0/PI"
DELTA
(center (pwh*2 ph1):f1 (pwc*2 ph26):f2)
2u
p51:gp1
d16
"DELTA = taua - 2u - p51 - d16"
DELTA
(pwc ph3):f2
2u
p52:gp2
d16
"DELTA = taub - 2u - p52 - d16"
DELTA
(center (pwh*2 ph1):f1 (pwc*2 ph26):f2)
2u
p52:gp2
d16
#ifdef Ddec
"DELTA = taub - 2u - p52 - d16 - 2u - pwd - 2u - 2u"
#else
"DELTA = taub - 2u - p52 - d16"
#endif
DELTA
#ifdef Ddec
2u pl4:f4
(pwd ph27):f4
2u pl41:f4
(2u cpds4 ph26):f4
#endif
;(pwc ph26):f2
/*************/
/* Hahn echo */
/*************/
(pwh ph1):f1
;2u
;p58:gp8*0
;d16
vd*0.5
(center (pwh ph29 pwh*2 ph26 pwh ph29):f1 (pwc*2 ph2):f2 )
;2u
;p58:gp8
;d16
vd*0.5
(pwh ph26):f1
;(pwc ph3):f2
#ifdef Ddec
2u do:f4
2u pl4:f4
(pwd ph29):f4
#endif
2u
p53:gp3
d16
#ifdef Ddec
"DELTA = taub - 2u - 2u - pwd - 2u - p53 - d16"
#else
"DELTA = taub - 2u - p53 - d16"
#endif
DELTA
/********/
/* HMQC */
/********/
(pwc*2 ph26):f2
d0
(pwh ph29 pwh*2 ph26 pwh ph29):f1
d0
2u
p53:gp3
d16
"DELTA = taub - 2u - p53 - d16"
DELTA
(pwc ph4):f2
"DELTA = pwc*2.0"
DELTA
(pwh ph27):f1
2u
p54:gp4
d16
/****************************************************************/
/* C->H back transfer, use wtg_flg for better water suppression */
/****************************************************************/
20u pl1:f1
(pwh ph26):f1
2u
p57:gp7
d16
"DELTA = taua - 2u - p57 - d16 - p10 - 1u - larger(pwh,pwc) - pwh*2.0/PI"
DELTA
(p10:sp10 ph28):f1
1u pl1:f1
(center (pwh*2 ph26):f1 (pwc*2 ph27):f2 )
1u
(p10:sp10 ph28):f1
"DELTA = taua - p57 - d16 - p10 - 1u - larger(pwh,pwc) - 2*pwc - 8u"
DELTA
p57:gp7
d16
#ifdef Ddec
4u BLKGRAMP
#else
4u BLKGRAD
#endif
(pwc ph26):f2
(pwc ph5):f2
4u pl21:f2 /* lower power for 13C decoupling */
/********************************/
/* Signal detection and looping */
/********************************/
go=2 ph31 cpds2:f2
d11 do:f2 mc #0 to 2
F1I(ip1, 7, ip3, 3)
F1QF(ivd)
F2PH(ip4, id0); & ip31*2)
; F1QF(calclc(l1,1))
; F2PH(calph(ph4,-90), caldel(d0,+in0) & calph(ph31,+180))
#ifdef Ddec
d11 H2_LOCK
d11 LOCKH_OFF
; d11 LOCKDEC_OFF /* use statement for earlier hardware */
#endif
HaltAcqu, 1m
exit
ph0=1
;ph1=(6) 0 1 2 3 4 5
ph1=(7) 0
ph2=0 2
ph3=(3) 0
ph4=0
ph5=0 2
ph26=0
ph27=1
ph28=2
ph29=3
ph31=0 2
;pl1 : tpwr - power level for pwh
;pl2 : dhpwr - power level for 13C pulse pwc (p2)
;pl4 : power level for 2H high power pulses
;pl9 : tsatpwr - power level for presat
;pl11 : tpwrmess - power level for Messerle purge
;pl21 : dpwr - power level for 13C decoupling cpd2
;pl41 : power level for 2H waltz decoupling
;p10 : 1000usec water flip-back
;sp10 : water flip-back (on H2O)
;spw14 : power level for eburp1 pulse
;spnam14: eburp1 pulse on water
;p1 : pwh
;p3 : pwc
;p30: 2H high power pulse
;p14 : eburp1 pulse width, typically 7000u
;p50 : gradient pulse 50 [1000 usec]
;p51 : gradient pulse 51 [400 usec]
;p52 : gradient pulse 52 [200 usec]
;p53 : gradient pulse 53 [300 usec]
;p54 : gradient pulse 54 [500 usec]
;p55 : gradient pulse 55 [300 usec]
;p56 : gradient pulse 56 [500 usec]
;p57 : gradient pulse 57 [700 usec]
;pcpd2 : 13C pulse width for 13C decoupling
;pcpd4 : 2H pulse width for 2H decoupling
;d1 : Repetition delay D1
;d3 : taua ~1/(4*JCH) ~1.8-2ms
;d4 : taub - set to 1/4JHC = 2.0 ms
;d11 : delay for disk i/o, 30ms
;d16 : gradient recovery delay, 200us
;cpd2 : 13C decoupling during t2 according to program defined by cpdprg2
;cpdprg2 : 13C decoupling during t2
;cpdprg4 : 2H decoupling during relaxation period
;cnst10: water frequency for presat
;l1 : counter for the ncyc_cp values for cpmg
;l2 : actual value of ncyc_cp
;inf1 : 1/SW(X) = 2*DW(X)
;in0 : 1/(2*SW(x))=DW(X)
;nd0 : 2
;ns : 1*n
;FnMODE : States-TPPI, TPPI, States
;for z-only gradients:
;gpz0: 20%
;gpz1: 25%
;gpz2: 20%
;gpz3: -25%
;gpz4: 50%
;gpz5: -40%
;gpz6: -75%
;gpz7: -80%
;use gradient files:
;gpnam0: SMSQ10.32
;gpnam1: SMSQ10.32
;gpnam2: SMSQ10.32
;gpnam3: SMSQ10.32
;gpnam4: SMSQ10.32
;gpnam5: SMSQ10.32
;gpnam6: SMSQ10.32
;gpnam7: SMSQ10.32