-
Notifications
You must be signed in to change notification settings - Fork 1
/
13Cm_CEST.cw
309 lines (257 loc) · 5.02 KB
/
13Cm_CEST.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
;13C methyl CEST
;
;based on
;Bouvignies, G. & Kay, L. E.
;J. Biomol. NMR 53, 303â310 (2012).
;
;Adjusted delays for zero first-order phase correction
;
;sequence adapted from hsqcetgp.jk
;avance-version (07/04/04)
;HSQC
;2D H-1/X correlation via double inept transfer
;phase sensitive using Echo/Antiecho-TPPI gradient selection
;with decoupling during acquisition
;using trim pulses in inept transfer
;
;$CLASS=HighRes
;$DIM=2D
;$TYPE=
;$SUBTYPE=
;$COMMENT=
#include <Avance.incl>
#include <Grad.incl>
#include <Delay.incl>
define list<frequency> C13sat = <$FQ2LIST>
"p2=p1*2"
"p4=p3*2"
"d4=1s/(cnst2*4)"
"d5=1.216m" ; optimal tau_b transfer time
"d6=784u" ; optimal tau_c transfer time
"d11=30m"
"d12=20u"
"d13=4u"
"spoff1=cnst21-o1"
"in0=inf2/2"
"in10=inf2/2"
"l2=1" ; loop counter for CEST increments
"l3=td2/2"
"l6=td1"
"DELTA=d4-p16-d16-larger(p1,p3)-0.6366*p1"
"DELTA1=d5-p19-d16-larger(p1,p3)-0.6366*p3"
"d0=d6+in0/2-p19-d16-p3-0.6366*p3"
"d10=in0/2-p1-p3"
"DELTA2=d6-p19-d16-p1-0.6366*p3"
;"DELTA3=d4-p19-d16-p10-p1-4u-0.6366*p1"
;"DELTA4=d4-p19-d16-p10-p1-12u-de"
"DELTA3=d4-p19-d16-p1-4u-0.6366*p1"
"DELTA4=d4-p19-d16-p1-12u"
"acqt0=0"
aqseq 312
1 ze
d11 pl1:f1 pl12:f2
2 d11 do:f2
d11
60u
3 90u
4 60u
5 10u
; temperature compensation following reference point
10u
if "l2==1"
{
10u
10u pl8:f1
10u LOCKH_ON
d18 cpds1:f1
10u do:f1
10u LOCKH_OFF
10u
}
10u pl1:f1
; purge any 1H magnetisation following acquisition
50u UNBLKGRAD
p16:gp0
d16
(p1 ph1)
4u
p16:gp0*0.71
d16
4u BLKGRAD
; off-resonance presat
30u pl9:f1
30u fq=cnst21(bf hz):f1
d1 cw:f1 ph1
30u do:f1
30u pl1:f1
30u fq=0:f1
; purge equilibrium 13C
30u UNBLKGRAD
4u pl2:f2
(p3 ph1):f2
p16:gp0
d16
; begin main sequence
(p1 ph1)
p16:gp1
d16
DELTA
(center (p2 ph1) (p4 ph1):f2 )
DELTA
p16:gp1
d16
(p1 ph2)
; zz purge
p16:gp2
d16
(p3 ph11):f2
p19:gp3
d16
DELTA1
(center (p2 ph1) (p4 ph1):f2 )
DELTA1
p19:gp3
d16
(p3 ph2):f2
(p1 ph1)
4u
p16:gp4
d16
; CEST period
10u
if "l2==1" goto 77
10u
10u pl8:f1 pl18:f2
10u LOCKH_ON
10u C13sat:f2
d18 cpds1:f1 cw:f2 ph1
10u do:f1 do:f2
10u LOCKH_OFF
10u fq=0:f2
10u
77 10u
10u
5u pl1:f1 pl2:f2
5u
p16:gp5 ; cleaning gradient
d16
; t1 evolution
(p3 ph12):f2
p19:gp6
d16
d0
(p2 ph1)
d10
(p4 ph1):f2
DELTA2
p19:gp6
d16
(p3 ph2):f2
; zz purge
p16:gp7
d16
; final inept
(p1 ph1)
p19:gp8
d16
DELTA3
;(p10:sp1 ph3):f1
4u
(center (p2 ph1) (p4 ph1):f2 )
4u
;(p10:sp1 ph3):f1
DELTA4
p19:gp8
d16
4u BLKGRAD
4u pl12:f2
go=2 ph31 cpd2:f2
d11 do:f2
d11 wr #0 if #0 zd
; loop over CEST frequencies
30u C13sat.inc
30u iu2
lo to 3 times l6
; States-TPPI
30u ip12
30u ru2
30u C13sat.res
lo to 4 times 2
; t1 evolution
30u id0
30u id10
lo to 5 times l3
;1m do:f2
1m BLKGRAD
exit
ph1=0
ph2=1
ph3=2
ph4=3
ph11=0 2
ph12=0 0 2 2
ph31=0 2 2 0
;pl1 : f1 channel - power level for pulse (default)
;pl2 : f2 channel - power level for pulse (default)
;pl3 : f3 channel - power level for pulse (default)
;pl12: f2 channel - power level for CPD/BB decoupling
;p1 : f1 channel - 90 degree high power pulse
;p2 : f1 channel - 180 degree high power pulse
;p3 : f2 channel - 90 degree high power pulse
;p4 : f2 channel - 180 degree high power pulse
;p10 : f1 channel - 90 degree selective pulse [1000 usec]
;sp1 : f1 channel - 90 degree WFB (p10)
;p16: homospoil/gradient pulse [1000 usec]
;p19: second homospoil/gradient pulse [300 usec]
;p22: f3 channel - 180 degree high power pulse
;d0 : incremented delay (2D) [3 usec]
;d1 : relaxation delay; 1-5 * T1
;d4 : 1/(4J)XH
;d11: delay for disk I/O [30 msec]
;d13: short delay [4 usec]
;d16: delay for homospoil/gradient recovery
;cnst2: = J(XH)
;inf1: 1/SW(X) = 2 * DW(X)
;in0: 1/(2 * SW(X)) = DW(X)
;nd0: 2
;NS: 1 * n
;DS: >= 16
;td1: number of experiments
;FnMODE: states-tppi
;pcpd1: 1H 90 for CPD (4.5 kHz at 900 MHz = 55.5 us)
;pl8: 1H decoupling power (4.5 kHz at 900 MHz = 55.5 us)
;cpd2: decoupling according to sequence defined by cpdprg2
;pcpd2: f2 channel - 90 degree pulse for decoupling sequence
;CPDPRG2: waltz16
;d18: relaxation time
;pl18: 13C CEST saturation power
;l6: number of CEST frequencies (including reference) (td1)
;l3: number of complex points (td2 / 2)
;gradients
;p16: 1000u
;p19: 300u
;
;gpz0: 15%
;gpz1: 10%
;gpz2: 24%
;gpz3: -16% [p19]
;gpz4: -32%
;gpz5: 14%
;gpz6: -24% [p19]
;gpz7: 5%
;gpz8: 30% [p19]
;use gradient files:
;gpnam0: SMSQ10.100
;gpnam1: SMSQ10.100
;gpnam2: SMSQ10.100
;gpnam3: SINE.10
;gpnam4: SMSQ10.100
;gpnam5: SMSQ10.100
;gpnam6: SINE.10
;gpnam7: SMSQ10.100
;gpnam8: SINE.10
;preprocessor-flags-start
;LABEL_CN: for C-13 and N-15 labeled samples start experiment with
; option -DLABEL_CN (eda: ZGOPTNS)
;preprocessor-flags-end
;$Id: hsqcetgp,v 1.4 2007/04/11 13:34:30 ber Exp $