/
b_trosyetf3gpsi.3.3d.cw
executable file
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b_trosyetf3gpsi.3.3d.cw
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;b_trosyetf3gpsi.3
;pseudo-3D for kinetics
;
;avance-version (15/03/12)
;best-TROSY
;2D H-1/X correlation via TROSY
; using sensitivity improvement
;phase sensitive using Echo/Antiecho
;using f3 - channel
;using shaped pulses for inversion and refocussing on f3
;uncompensated version d25=d26
;with additional 180degree pulse on N-15
;(use parameterset B_TROSYETF3GPSI)
;
;Z. Solyom, M. Schwarten, L. Geist, R. Konrat D. Willbold &
; Bernhard Brutscher, J. Biomol. NMR 55, 311-321 (2013)
;A. Favier & B. Brutscher, J. Biomol. NMR 49, 9-15 (2011)
;(E. Lescop, P. Schanda & B. Brutscher,
; J. Magn. Reson. 187 163-169 (2007))
;(T. Schulte-Herbrueggen & O.W. Sorensen, J. Magn. Reson. 144,
; 123 - 128 (2000))
;
;$CLASS=HighRes
;$DIM=2D
;$TYPE=
;$SUBTYPE=
;$COMMENT=
prosol relations=<triple>
#include <Avance.incl>
#include <Grad.incl>
#include <Delay.incl>
define list<gradient> EA3 = { 1.0000 0.8750 }
define list<gradient> EA5 = { 0.6667 1.0000 }
define list<gradient> EA7 = { 1.0000 0.6595 }
"d11=30m"
"d25=2.7m"
"d26=2.7m"
"p19=500u"
"p29=250u"
# ifdef CALC_SP
"p41=(bwfac25/(cnst55*cnst51*bf1))*1000000"
"spw25=plw1/((p41*90.0)/(p1*totrot25))*((p41*90.0)/(p1*totrot25))*(integfac25*integfac25)"
"spw27=plw1/((p41*90.0)/(p1*totrot27))*((p41*90.0)/(p1*totrot27))*(integfac27*integfac27)"
"spoal25=1"
"spoal27=0"
"p42=(bwfac26/(cnst55*cnst52*bf1))*1000000"
"spw26=plw1/((p42*90.0)/(p1*totrot26))*((p42*90.0)/(p1*totrot26))*(integfac26*integfac26)"
"spoal26=0.5"
"p43=(bwfac28/(cnst55*cnst53*bf1))*1000000"
"spw28=plw1/((p43*90.0)/(p1*totrot28))*((p43*90.0)/(p1*totrot28))*(integfac28*integfac28)"
"spw29=plw1/((p43*90.0)/(p1*totrot29))*((p43*90.0)/(p1*totrot29))*(integfac29*integfac29)"
"spoal28=1"
"spoal29=0"
# endif /*CALC_SP*/
"d0=3u"
"in0=inf2/2"
"DELTA1=d26-p29-d16-larger(p56,p42)/2-p41*cnst41"
"DELTA6=d25-p29-d16-larger(p56,p42)/2-p43*cnst43"
"DELTA7=d26-p16-d16-larger(p57,p42)/2"
"DELTA8=de+4u"
# ifdef LABEL_CN
"DELTA=d0*2+p8+p21*4/PI+de+4u"
# else
"DELTA=d0*2+p21*4/PI+de+4u"
# endif /*LABEL_CN*/
"spoff13=bf2*(cnst26/1000000)-o2"
"spoff25=bf1*(cnst54/1000000)-o1"
"spoff26=bf1*(cnst54/1000000)-o1"
"spoff28=bf1*(cnst54/1000000)-o1"
"spoff27=bf1*(cnst54/1000000)-o1"
"spoff29=bf1*(cnst54/1000000)-o1"
"spoff39=0"
"spoff40=0"
"acqt0=0"
baseopt_echo
aqseq 321
1 d11 ze
2 3m
(p56:sp39 ph1):f3
d1
50u UNBLKGRAD
(p41:sp25 ph1)
p29:gp1
d16
DELTA1
(center (p42:sp26 ph1) (p56:sp39 ph1):f3 )
DELTA1
p29:gp1
d16
(p41:sp27 ph2):f1
p29:gp2
d16 pl3:f3
(p21 ph5):f3
d0
# ifdef LABEL_CN
(p8:sp13 ph1):f2
# else
# endif /*LABEL_CN*/
d0
(p56:sp39 ph1):f3
DELTA
p19:gp3*EA3
d16
(p43:sp29 ph6)
p29:gp4
d16
DELTA6
(center (p42:sp26 ph1) (p56:sp39 ph1):f3 )
DELTA6
p29:gp4
d16
(p43:sp28 ph1)
p19:gp5*EA5
d16 pl3:f3
DELTA8
(p21 ph2):f3
p16:gp6
d16
DELTA7
(center (p42:sp26 ph1) (p57:sp40 ph1):f3 )
DELTA7
p16:gp6
d16 pl3:f3
(p21 ph7:r):f3
p19:gp7*EA7
d16
4u BLKGRAD
go=2 ph31
3m mc #0 to 2
F2EA(calgrad(EA3) & calgrad(EA5) & calgrad(EA7) & calph(ph6, +180) & calph(ph7, +180), caldel(d0, +in0) & calph(ph5, +180) & calph(ph31, +180))
F1QF()
exit
ph1=0
ph2=1
ph3=2
ph4=3
ph5=0 2
ph6=3
ph7=2
ph31=0 2
;pl1 : f1 channel - power level for pulse (default)
;pl3 : f3 channel - power level for pulse (default)
;sp13: f2 channel - shaped pulse 180 degree (Ca and C=O, adiabatic)
;sp25: f1 channel - shaped pulse 90 degree (Pc9_4_90.1000)
;sp26: f1 channel - shaped pulse 180 degree (Reburp.1000)
;sp27: f1 channel - shaped pulse 90 degree (Pc9_4_90.1000)
; for time reversed pulse
;sp28: f1 channel - shaped pulse 90 degree (Eburp2.1000)
;sp29: f1 channel - shaped pulse 90 degree (Eburp2tr.1000)
; for time reversed pulse
;sp39: f3 channel - shaped pulse 180 degree (Bip720,50,20.1)
;sp40: f3 channel - shaped pulse 180 degree (Reburp.1000)
;sp26: f1 channel - shaped pulse 180 degree (Reburp.1000)
;sp28: f1 channel - shaped pulse 90 degree (Eburp2.1000)
;sp29: f1 channel - shaped pulse 90 degree (Eburp2tr.1000)
; for time reversed pulse
;p8 : f2 channel - 180 degree shaped pulse for inversion (adiabatic)
;p16: homospoil/gradient pulse [1 msec]
;p19: gradient pulse 2 [500 usec]
;p21: f3 channel - 90 degree high power pulse
;p29: gradient pulse 3 [250 usec]
;p41: f1 channel - 90 degree shaped pulse for excitation
; Pc9_4_90.1000 (2.2ms at 600.13 MHz)
;p42: f1 channel - 180 degree shaped pulse for refocussing
; Reburp.1000 (1.4ms at 600.13 MHz)
;p43: f1 channel - 90 degree shaped pulse for excitation
; Eburp2.1000/Eburp2tr.1000 (1.7ms at 600.13 MHz)
;p56: f3 channel - 180 degree shaped pulse for inversion
; Bip720,50,20.1 (500us at 600.13 MHz)
;p57: f3 channel - 180 degree shaped pulse for refocussing
; Reburp.1000 (1.6ms at 600.13 MHz)
;p42: f1 channel - 180 degree shaped pulse for refocussing
; Reburp.1000 (2.0ms at 600.13 MHz)
;p43: f1 channel - 90 degree shaped pulse for excitation
; Eburp2.1000/Eburp2tr.1000 (1.92ms at 600.13 MHz)
;p56: f3 channel - 180 degree shaped pulse for inversion
;p57: f3 channel - 180 degree shaped pulse for refocussing
;d0 : incremented delay (F1) [3 usec]
;d1 : relaxation delay; 1-5 * T1
;d11: delay for disk I/O [30 msec]
;d16: delay for homospoil/gradient recovery
;d25: 1/(4J'(NH) [2.7 msec]
;d26: 1/(4J(NH) [2.7 msec]
;cnst26: Call chemical shift (offset, in ppm) [101 ppm]
;cnst41: compensation of chemical shift evolution during p41
; Pc9_4_90.1000: 0.529
;cnst43: compensation of chemical shift evolution during p43
; Eburp2.1000: 0.69
;cnst51: scaling factor for p41 to compensate for transition region
; Pc9_4_90.1000: 1.172
;cnst52: scaling factor for p42 to compensate for transition region
; Reburp.1000: 1.426
;cnst53: scaling factor for p43 to compensate for transition region
; Eburp2.1000: 1.000
;cnst54: H(N) chemical shift (offset, in ppm)
;cnst55: H(N) bandwidth (in ppm)
;inf1: 1/SW(N) = 2 * DW(N)
;in0: 1/(2 * SW(N)) = DW(N)
;nd0: 2
;ns: 2 * n
;ds: >= 16
;td1: number of experiments
;FnMODE: echo-antiecho
;for z-only gradients:
;gpz1: 2%
;gpz2: 21%
;gpz3: -80%
;gpz4: 5%
;gpz5: 30%
;gpz6: 45%
;gpz7: 30.13%
;use gradient files:
;gpnam1: SMSQ10.32
;gpnam2: SMSQ10.100
;gpnam3: SMSQ10.100
;gpnam4: SMSQ10.32
;gpnam5: SMSQ10.100
;gpnam6: SMSQ10.100
;gpnam7: SMSQ10.100
;preprocessor-flags-start
;CALC_SP: for calculation of all bandselective Proton pulses based on cnst54 and cnst55
; option -DCALC_SP (eda: ZGOPTNS)
;LABEL_CN: for C-13 and N-15 labeled samples start experiment with
; option -DLABEL_CN (eda: ZGOPTNS)
;preprocessor-flags-end
;Processing
;PHC0(F1): 45.0
;$Id: b_trosyetf3gpsi.3,v 1.1.2.2 2015/03/12 17:07:08 ber Exp $