creating sfhzdqc experiment

creating sfhzdqc experiment

;Added option for off-resonance presat (e.g. to suppress urea signal), 21/6/15
;
;With option for 1D (first row)
;
;sfhmqcf3gpph
;avance-version (09/11/18)
;SOFAST HMQC
;2D H-1/X correlation via heteronuclear zero and double quantum
;   coherence
;phase sensitive
;with decoupling during acquisition
;
;P.Schanda and B. Brutscher, J. Am. Chem. Soc. 127, 8014 (2005)
;
;$CLASS=HighRes
;$DIM=2D
;$TYPE=
;$SUBTYPE=
;$COMMENT=

prosol relations=<triple>

#include <Avance.incl>
#include <Grad.incl>
#include <Delay.incl>

"d11=30m"
"d12=20u"
"d13=4u"
"d21=1s/(cnst4*2)"

"in0=inf1"

# ifdef ONE_D
"d0=6u"
#else
"d0=in0/2-p21*4/3.1415"
# endif /*ONE_D*/

"DELTA1=d21-p16-d16-p39*cnst39"
"DELTA2=p39*cnst39-de-4u"
"DELTA3=DELTA1-p40*0.5"
"acqt0=de"

# ifdef OFFRES_PRESAT
  "TAU=d1-10m-60u-d12*2-d13"
# else
  "TAU=d1-10m"
# endif /*OFFRES_PRESAT*/

"spoff23=bf1*(cnst19/1000000)-o1"
"spoff24=bf1*(cnst19/1000000)-o1"

"l2=td2/2" ; number of complex points
;"nbl=2"

aqseq 312

1 ze
  d11 pl26:f3
2 10m do:f3

# ifdef OFFRES_PRESAT

  30u fq=cnst21(bf hz):f1
  d12 pl9:f1
  TAU cw:f1 ph29
  d13 do:f1
  d12 pl1:f1
  30u fq=0:f1

# else

  TAU

# endif /*OFFRES_PRESAT*/

3 d12 pl3:f3
  50u UNBLKGRAD

  p16:gp2
  d16

  (p39:sp23 ph1):f1
  p16:gp1
  d16

  if "l0 %2 == 1"
     {
  (lalign (DELTA3 p40:sp24 ph2) (DELTA1 p21 ph3 d0 p21 ph4 DELTA1):f3 )
     }
  else
     {
  (ralign (p40:sp24 ph2 DELTA3 ) (DELTA1 p21 ph3 d0 p21 ph4 DELTA1):f3 )
     }

  (center (p40:sp24 ph2):f1 (DELTA1 p21 ph3 d0 p21 ph4 DELTA1):f3 )

  DELTA2
  p16:gp1
  d16 pl26:f3
  4u BLKGRAD

;  go=2 ph31 cpd3:f3
;  10m do:f3 mc #0 to 2
;     F1PH(ip3, id0)

  gosc ph31 cpd3:f3
  30u do:f3
  ; collect half of phase cycle
  ;lo to 2 times 2

  ; store data and move to next buffer
  30u st
  lo to 3 times nbl

  30u
  lo to 4 times ns

  ; save buffer contents to disk
  d11 wr #0 if #0
  30u zd

  ; inner loop (echo/anti-echo)
  30u iu0
  lo to 5 times 2

  ; outer loop (d0)
  30u id0
  lo to 6 times l2

exit

ph1=0
ph2=0
ph3=0 2
ph4=0 0 2 2
ph29=0
ph31=0 2 2 0

;pl3 : f3 channel - power level for pulse (default)
;pl26: f3 channel - power level for CPD/BB decoupling (low power)
;sp13: f2 channel - shaped pulse 180 degree (adiabatic)
;sp23: f1 channel - shaped pulse 120 degree
;                   (Pc9_4_120.1000 or Q5.1000)
;sp24: f1 channel - shaped pulse 180 degree (Rsnob.1000)
;p8 : f2 channel - 180 degree shaped pulse for inversion (adiabatic)
;p16: homospoil/gradient pulse                       [1 msec]
;p21: f3 channel -  90 degree high power pulse
;p39: f1 channel - 120 degree shaped pulse for excitation
;                      Pc9_4_120.1000 (120o)    (3.0ms at 600.13 MHz)
;                  (or Q5.1000 (90o)            (2.0ms at 600.13 MHz) )
;p40: f1 channel - 180 degree shaped pulse for refocussing
;                      Rsnob.1000               (1.0ms at 600.13 MHz)
;d0 : incremented delay (2D) = in0/2-p21*4/3.1415
;d1 : relaxation delay
;d11: delay for disk I/O                             [30 msec]
;d12: delay for power switching                      [20 usec]
;d16: delay for homospoil/gradient recovery
;d21 : 1/(2J)NH
;cnst4: = J(NH)
;cnst19: H(N) chemical shift (offset, in ppm)
;cnst39: compensation of chemical shift evolution during p39
;           Pc9_4_120.1000: 0.529
;           Q5.1000: -0.07
;inf1: 1/SW(N) = 2 * DW(N)
;in0: 1/ SW(N) = 2 * DW(N)
;nd0: 1
;NS: 2 * n
;DS: 16
;aq: <= 50 msec
;td1: number of experiments
;FnMODE: States-TPPI, TPPI, States or QSEC
;cpd3: decoupling according to sequence defined by cpdprg3: garp4.p62
;pcpd3: f3 channel - 90 degree pulse for decoupling sequence
;          use pulse of >= 350 usec

;use gradient ratio:	gp 1 : gp 2
;			  11 :    7

;for z-only gradients:
;gpz1: 11%
;gpz2:  7%

;use gradient files:
;gpnam1: SMSQ10.100
;gpnam2: SMSQ10.100

;Processing

;PHC0(F1): 90
;PHC1(F1): -180
;FCOR(F1): 1

;$Id: sfhmqcf3gpph,v 1.1.2.8 2009/11/18 11:19:58 ber Exp $

error: pathspec 'sfhzdqcf3.cw' did not match any file(s) known to git


adding dipsihsqcf3gpsi3d.cw

adding dipsihsqcf3gpsi3d.cw

;Recoded 1H indirect shift evolution to allow for wide SW without 180deg pulse
;15N coherence-order-selection gradient implemented as bipolar pair
;Delays adjusted for zero first-order phase correction
;
;dipsihsqcf3gpsi3d
;avance-version (07/04/04)
;TOCSY-HSQC
;3D sequence with
;   homonuclear Hartman-Hahn transfer using DIPSI2 sequence
;      for mixing
;   H-1/X correlation via double inept transfer
;      using sensitivity improvement
;phase sensitive (t1)
;phase sensitive using Echo/Antiecho-TPPI gradient selection (t2)
;using trim pulses in inept transfer
;using f3 - channel
;(use parameterset DIPSIHSQCF3GPSI3D)
;
;A.G. Palmer III, J. Cavanagh, P.E. Wright & M. Rance, J. Magn.
;   Reson. 93, 151-170 (1991)
;L.E. Kay, P. Keifer & T. Saarinen, J. Am. Chem. Soc. 114,
;   10663-5 (1992)
;J. Schleucher, M. Schwendinger, M. Sattler, P. Schmidt, O. Schedletzky,
;   S.J. Glaser, O.W. Sorensen & C. Griesinger, J. Biomol. NMR 4,
;   301-306 (1994)
;
;$CLASS=HighRes
;$DIM=3D
;$TYPE=
;$SUBTYPE=
;$COMMENT=

#include <Avance.incl>
#include <Grad.incl>
#include <Delay.incl>

"p2=p1*2"
"p22=p21*2"
"d11=30m"
"d12=20u"
"d13=4u"
"d26=1s/(cnst4*4)"

"in0=inf1"
"in10=inf2/2"

# ifdef RESUME
    "d0=in0/2-1.27324*p1+l31*in0"
# else
    "d0=in0/2-1.27324*p1"
# endif /*RESUME*/

"d10=3u"

"DELTA1=d13+p16+d16+4u+de-0.63662*p1"

# ifdef LABEL_CN
   "DELTA=d10*2+larger(p2,p14)-4u"
# else
   "DELTA=d10*2+p2-4u"
# endif /*LABEL_CN*/

"FACTOR1=(d9/(p6*115.112))/2+0.5"
"l1=FACTOR1*2"

aqseq 321

1 ze
  d11 pl16:f3
2 d11 do:f3
3 d12 pl9:f1
  d1 cw:f1 ph29
  4u do:f1
  d12 pl1:f1 pl3:f3

# ifdef LABEL_CN

  d12 pl0:f2

  if "d0 < p14" goto 4
  10u
  (center (p1 ph8 d0 p1 ph10):f1 (p14:sp3 ph1):f2 (p22 ph1):f3 )
  goto 6

4 10u
  if "d0 < p22" goto 5
  (center (p1 ph8 d0 p1 ph10):f1 (p22 ph1):f3 )
  goto 6

5 (p1 ph8 d0 p1 ph10):f1

# else

  d12
  10u
  if "d0 < p22"
  {
  (p1 ph8 d0 p1 ph10):f1
  }
  else
  {
  (center (p1 ph8 d0 p1 ph10):f1 (p22 ph1):f3)
  }

# endif /*LABEL_CN*/

6 10u
  d20 pl10:f1

						;begin DIPSI2
7 p6*3.556 ph23
  p6*4.556 ph25
  p6*3.222 ph23
  p6*3.167 ph25
  p6*0.333 ph23
  p6*2.722 ph25
  p6*4.167 ph23
  p6*2.944 ph25
  p6*4.111 ph23

  p6*3.556 ph25
  p6*4.556 ph23
  p6*3.222 ph25
  p6*3.167 ph23
  p6*0.333 ph25
  p6*2.722 ph23
  p6*4.167 ph25
  p6*2.944 ph23
  p6*4.111 ph25

  p6*3.556 ph25
  p6*4.556 ph23
  p6*3.222 ph25
  p6*3.167 ph23
  p6*0.333 ph25
  p6*2.722 ph23
  p6*4.167 ph25
  p6*2.944 ph23
  p6*4.111 ph25

  p6*3.556 ph23
  p6*4.556 ph25
  p6*3.222 ph23
  p6*3.167 ph25
  p6*0.333 ph23
  p6*2.722 ph25
  p6*4.167 ph23
  p6*2.944 ph25
  p6*4.111 ph23
  lo to 7 times l1
						;end DIPSI2

  d21 pl1:f1
  (p1 ph11)

  d26
  (center (p2 ph1) (p22 ph6):f3 )
  d26 UNBLKGRAD
  p28 ph1
  d13
  (p1 ph2)
  3u
  p16:gp1
  d16
  (p21 ph3):f3
  d10

# ifdef LABEL_CN
   (center (p2 ph7):f1 (p14:sp3 ph1):f2 )
# else
   (p2 ph7):f1
# endif /*LABEL_CN*/

  d10
  p16:gp2*EA
  d16
  (p22 ph4):f3
  4u
  p16:gp2*EA*-1
  d16
  DELTA

  (center (p1 ph1) (p21 ph4):f3 )
  d24
  (center (p2 ph1) (p22 ph1):f3 )
  d24
  (center (p1 ph2) (p21 ph5):f3 )
  d26
  (center (p2 ph1) (p22 ph1):f3 )
  d26
  (p1 ph1)
  DELTA1
  (p2 ph1)
  d13
  p16:gp3
  d16 pl16:f3
  4u BLKGRAD
  go=2 ph31 cpd3:f3
  d11 do:f3 mc #0 to 2
     F1PH(rd10 & rp3 & rp6 & rp31 & ip8 & ip9 & ip29, id0)
     F2EA(igrad EA & ip5*2, id10 & ip3*2 & ip6*2 & ip31*2)
exit

ph1=0
ph2=1
ph3=0 2
ph4=0 0 2 2
ph5=1 1 3 3
ph6=0
ph7=0 0 2 2
ph8=0 0 0 0 2 2 2 2
ph10=2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2
     0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
ph11=0 0 0 0 0 0 0 0 2 2 2 2 2 2 2 2
ph23=1
ph25=3
ph29=0
ph31=0 2 2 0 2 0 0 2 2 0 0 2 0 2 2 0
     2 0 0 2 0 2 2 0 0 2 2 0 2 0 0 2

;pl0 : 120dB
;pl1 : f1 channel - power level for pulse (default)
;pl3 : f3 channel - power level for pulse (default)
;pl9 : f1 channel - power level for presaturation
;pl10: f1 channel - power level for TOCSY-spinlock
;pl16: f3 channel - power level for CPD/BB decoupling
;sp3 : f2 channel - shaped pulse 180 degree (adiabatic)
;p1 : f1 channel -  90 degree high power pulse
;p2 : f1 channel - 180 degree high power pulse
;p6 : f1 channel -  90 degree low power pulse
;p14: f2 channel - 180 degree shaped pulse for inversion (adiabatic)
;p16: homospoil/gradient pulse                         [1 msec]
;p21: f3 channel -  90 degree high power pulse
;p22: f3 channel - 180 degree high power pulse
;p28: f1 channel - trim pulse                          [1 msec]
;d0 : incremented delay (F1 in 3D)                     [3 usec]
;d1 : relaxation delay; 1-5 * T1
;d9 : TOCSY mixing time
;d10: incremented delay (F2 in 3D)                     [3 usec]
;d11: delay for disk I/O                               [30 msec]
;d12: delay for power switching                        [20 usec]
;d13: short delay                                      [4 usec]
;d16: delay for homospoil/gradient recovery
;d20: first z-filter delay                           [10 usec]
;d21: second z-filter delay                          [10 usec]
;d24: 1/(4J)YH for YH
;     1/(8J)YH for all multiplicities
;d26: 1/(4J(YH))
;cnst4: = J(YH)
;l1: loop for DIPSI cycle: ((p6*115.112) * l1) = mixing time
;l31: completed complex pairs in F1 for resuming after interruption
;inf1: 1/SW(H) = 2 * DW(H)
;inf2: 1/SW(X) = 2 * DW(X)
;in0: 1/(2 * SW(H)) = DW(H)
;nd0: 2
;in10: 1/(2 * SW(X)) = DW(X)
;nd10: 2
;NS: 8 * n
;DS: >= 16
;td1: number of experiments
;td2: number of experiments in F2
;FnMODE: States-TPPI (or TPPI) in F1
;FnMODE: echo-antiecho in F2
;cpd3: decoupling according to sequence defined by cpdprg3
;pcpd3: f3 channel - 90 degree pulse for decoupling sequence

;use gradient ratio:    gp 1 : gp 2 : gp 3
;                         50 :   80 : 16.21

;for z-only gradients:
;gpz1: 50%
;gpz2: 80%
;gpz3: 16.21%

;use gradient files:
;gpnam1: SINE.100
;gpnam2: SINE.100
;gpnam3: SINE.100

;set pl9 to 120dB when presaturation is not required
;   use 70 - 80dB to reduce radiation damping

                                          ;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: dipsihsqcf3gpsi3d,v 1.4 2007/04/11 13:34:29 ber Exp $

error: pathspec 'dipsihsqcf3gpsi3d.cw' did not match any file(s) known to git


adding 4D HCconh_tocsy.cw (untested)

adding 4D HCconh_tocsy.cw (untested)

error: pathspec 'HCconh_tocsy.cw' did not match any file(s) known to git


add trhnco_15N_T1.cw

add trhnco_15N_T1.cw

; 15N-T1 relaxation experiment with TROSY-HNCO read-out (pseudo-4D)
; based on Lakomek 2012
;
; relaxation times set as vclist * 40 ms
; use even numbers only for vclist
;
; F1(H) -> F3(N, vc [3rd dim]) -> F2(C=O,t1) -> F3(N,t2) -> F1(H,t4)
;
;on/off resonance Ca and C=O pulses using shaped pulse
;phase sensitive (t1 / 13C)
;phase sensitive using constant-time Echo/Antiecho (t2 / 15N)

#include <Avance.incl>
#include <Grad.incl>
#include <Delay.incl>

#define TEMP_COMPENSATION

"d11=30m"
"d23=12.5m"  ; 1/4J(NC')
"d26=2.6m"  ; 1/4J(HN)

; 13C evolution (initial zero dwell)
"in0=inf1/2"
"d0=3u"
"TAU=d0*2+larger(p14,p21*2)-p14"

; 15N evolution (initial half-dwell)
"in10=inf2/2"
"in30=inf2/2"
"d10=3u"
"d29=d23-p14/2-larger(p14,p21*2)/2-p25-d16"
"d30=d23-larger(p14,p21*2)/2-4u-p25-d16+3u+p14/2-in10-p21*4/PI"

; delays for T1 block
"d24=10m-p14-2u"
"d25=d24-0.5*p15"

; temperature compensation
"d17=d1-p18"

; delays for coherence transfer
"DELTA=d26"
"DELTA1=d26"
"DELTA2=d26-p22-p11-300u"
"DELTA3=d26-p23-p10-300u"
"DELTA4=260u-p24-p1*0.66"
"d27=p24+35u"

; loop counters for relaxation delay
"l1=0" ; current position
"l2=0" ; actual value of ncyc

"cnst18=-800"  ; temperature compensation
"cnst23=8.6"   ; Iburp2

"spoff2=0"
"spoff3=0"
"spoff5=bf2*(cnst22/1000000)-o2"
"spoff8=0"
"spoff15=bf1*(cnst23/1000000)-o1"

define list<loopcounter> ncyc=<$VCLIST>
1 ze
  1m
2 d11 do:f2
  "l2 = (trunc(ncyc[l1] + 0.1))"
  2m
  4u pl1:f1 pl2:f2 pl3:f3

  ; purge 15N after last fid
  (p21 ph0):f3
  10u

;---------temperature compensation and d1 recovery delay---------
#ifdef TEMP_COMPENSATION
  10u fq=cnst18(bf ppm):f3   ; -800 ppm
  10u pl8:f3
  (p18 ph0):f3    ; 15N pulse is applied far off-resonance
  10u
  10u fq=0:f3
  d17
#else
  d1
#endif

;------- kill steady state 15N ------------
  1m UNBLKGRAD
  10u pl3:f3

  (p21 ph0):f3
  10u
  p16:gp0
  d16

;------- first INEPT Hz-> 2HxNz -----------
  (p1 ph0):f1
  5u
  DELTA gron1 ; soft gradient to prevent radiation damping
  5u  groff
  (center(p1*2 ph0):f1 (p21*2 ph0):f3)
  5u
  DELTA gron1
  5u groff

;------- rephase  2HxNz to Nz------ --------
  (p1 ph1):f1  (p21 ph0):f3
  5u
  DELTA1 gron2 ; soft gradient to prevent radiation damping
  5u groff
  (center (p1*2 ph0):f1 (p21*2 ph0):f3)
  5u
  DELTA1 gron2
  5u groff
  (p21 ph11):f3 ; phase-cycle Nz, -Nz for Freeman-Hill decay
  5u
;--------------------------------------------
  (p1 ph2):f1 ; purge pulse to kill any residual HzNz
  5u
  p16:gp3  ; cleaning gradient
  d16
;------15N T1 relaxation period--------------

;if "l2==1" goto 6  ; jump to 77 for first relaxation data point, needs to be 0 in vclist
5 d24
  (p14:sp3 ph0 4u p14:sp5 ph0):f2  ; 180 C' on-res / 180 CA off-res
  d25
  (p15:sp15 ph0):f1
  d25
  (p14:sp3 ph0 4u p14:sp5 ph0):f2  ; 180 C' on-res / 180 CA off-res
  d25
  lo to 5 times c   ; delay=c*2*d25 (20ms)

;------transfer Nz to NzCz -------------------
6 3u
  (p21 ph0):f3
  d23
  (center (p14:sp3 ph0):f2 (p21*2 ph0):f3 )  ; 180 C' on-res
  d23
  (p21 ph5):f3

  p16:gp4  ; cleaning gradient
  d16

;------C' evolution (t1) ---------------------
;  (p13:sp2 ph12):f2  ; 90 C' on-res
;  d0
;  (center (p14:sp5 ph0):f2 (p21*2 ph0):f3)  ; 180 CA off-res
;  d0
;  (p13:sp8 ph0):f2  ; 90 TR C' on-res
  (p13:sp2 ph12):f2  ; 90 C' on-res
  d0
  (center (p14:sp5 ph0):f2 (p21*2 ph0):f3)  ; 180 CA off-res
  d0
  4u
  (p14:sp3 ph0):f2
  TAU
  (p14:sp5 ph0):f2
  4u
  (p13:sp8 ph0):f2

;------transfer NzCz back to Nz with constant-time 15N evolution (t2) ----------
  (p21 ph14):f3
  d10
  (p14:sp5 ph0):f2
  d29
  p25:gp5*EA
  d16
  (center (p14:sp3 ph0):f2 (2*p21 ph0):f3 )
  4u
  p25:gp5*EA*-1
  d16
  d30

;------ start TROSY read-out------------------------------------
  (p1 ph1):f1    ; Echo
  3u
  3u pl0:f1
  (p11:sp11 ph11:r):f1
  6u
  5u pl1:f1
;goto 9 ; optimization of  water supression
  DELTA2
  p22:gp2
  300u
  (center (p1*2 ph0):f1 (p21*2 ph0):f3)
  7u
  p22:gp2
  DELTA2
  300u pl0:f1
;-------------------------------------------------
  (p11:sp12 ph2):f1
  5u
  3u pl1:f1
  (p1 ph0):f1 (p21 ph8):f3  ; Echo
;goto 9 ; for optimization of  water supression
  DELTA3
  p23:gp8
  200u
  100u pl10:f1
  (center(p10 ph10:r 5u pl1 p1*2 ph0 5u pl10 p10 ph10:r):f1 (p21*2 ph0 d27):f3)
  5u
;goto 9 ; for optimization of  water supression
  p23:gp8
  DELTA3
  DELTA4
  (p21 ph0):f3
  5u
  p24:gp6 ; Echo/Anti-echo decoding gradient
9 5u
  5u pl31:f2
  20u BLKGRAD
  go=2 ph31 cpd2:f2
  d11 do:f2 mc #0 to 2
     F1PH(calph(ph12, +90), caldel(d0, +in0))
     F2EA(calgrad(EA) & calph(ph6, +180) & calph(ph7, +180) & calph(ph8, +180), caldel(d10, +in10) & caldel(d29, +in29) & caldel(d30, -in30))
     F3QF(calclc(l1, 1))

1m
1m BLKGRAD
exit

ph0=0
ph1=1
ph2=2
ph3=3
ph5=1 ; 3?
ph6=1
ph7=3
ph8=1
ph10=2
ph11=1 1 3 3
ph12=0 2
ph13=1
ph31=1 3 3 1

;-------------NOTES----------------------

;o1p = 4.7 ppm
;o2p=176 ppm (CO)
;o3p=119 ppm

;NS=8*n
;in0=inf/2
;SW=1/(2*in0)
;echo-antiecho in N15 (process as Complex in NmrDraw before splitting the spectra)

; loop counters
;l3: number of complex points (td1 / 2)
;l6: number of relaxation points

;d1 : relaxation delay; 1-5 * T1
;d11: delay for disk I/O                               [30 msec]
;d16: delay for homospoil/gradient recovery
;d17: relaxation delay (subtracting temperature compensation pulse)

; 1H pulses

;p1:  90 deg hard 1H pulse @pl1
;pl1: 1H 90 deg
;pl0: 120 dB
;p10: 1000u (@ 700 MHz) 90 deg soft rectangular water flip-back pulse (pl10)
;p11: 1600u (@ 700 MHz) 90 deg Sinc1.1000 water flip-back pulse (sp11,sp12)
;p15: 1700u (@ 700 MHz) 180 deg IBurp2 pulse on 1H (sp15)
;sp15: 180 deg IBurp2 pulse on 1H (p15)
;sp11: 90 deg Sinc1.1000 water flip-back pulse
;sp12: 90 deg Sinc1.1000 water flip-back pulse
;spnam15: IBurp2
;spnam11: Sinc1.1000
;spnam12: Sinc1.1000
;spoffs15: 2730Hz @ 700 MHz (8.6 ppm) , should be centered in amide region but not touch the water
;cnst23: 8.6 ppm offset for Iburp2
; 13C pulses

;p13: f2 channel -  90 degree shaped pulse
;p14: f2 channel - 180 degree shaped pulse
;sp2: f2 channel - shaped pulse  90 degree  (C=O on resonance)
;sp3: f2 channel - shaped pulse 180 degree  (C=O on resonance)
;sp5: f2 channel - shaped pulse 180 degree  (Ca off resonance)
;sp8: f2 channel - shaped pulse  90 degree  (C=O on resonance)
;                  for time reversed pulse

;cnst22: Calpha chemical shift (offset, in ppm)[56 ppm]

;CPDPRG2: garp (aq C' decoupling)
;pcpd5: C' decoupling (140u or 280u @pl31)
;pl31: C' decoupling power

;15N pulses
;p21: 90 deg hard 15N pulse @pl7
;p18 : maximum duration of spin-lock; temperature compensation
;pl3 :15N 90 deg
;pl8: 15N spin-lock power

; gradients
;p16: homospoil/gradient pulse                         [1 msec]
;p22: 300u
;p23: 1000u
;p24: 60.8u Echo/Anti-echo decoding gradient
;p25: 300u Echo/Anti-echo half-encoding gradient

;for z-only gradients
;gpz0: 53%
;gpz1: 3%
;gpz2: 2%
;gpz3: 43%
;gpz4: 31%
;gpz5: -33%
;gpz6: 33%
;gpz7: -10%
;gpz8: 17%

;gpnam0 SMSQ10.100
;gpnam3 SMSQ10.100
;gpnam4 SMSQ10.100
;gpnam5 SINE.10
;gpnam6 SINE.10
;gpnam7 SMSQ10.32
;gpnam8 SMSQ10.100

error: pathspec 'trhnco_15N_T1.cw' did not match any file(s) known to git


Create page.cw

Create page.cw

this is a sample description file of html form

# this is a comment
# keywords:
# textbox
# button
# radio
# dropdown
#
# parameters:
# id
# name
# css
# isRequired
# inputSize

error: pathspec 'page.cw' did not match any file(s) known to git


stehmqcgpphpr2.2d.2.cw

; pseudo-2D (indirect diffusion dimension, no carbon frequency dimension)
; With water saturation during diffusion delay
;
; Proton stimulated gradient-echo prior to HMQC
; H-C coupling evolution during encode/decode delays
; little delta limited to ~1.6 ms
;
; Removal of 13C equilibrium magnetisation (for methyl TROSY)
; Addition of clean-up gradient-pair
; Delays adjusted for zero first-order phase correction
; With options for 15N decoupling and 90,-180 or 180,-360 phase corr.
;
;hmqcphpr
;avance-version (07/04/04)
;HMQC
;2D H-1/X correlation via heteronuclear zero and double quantum
;   coherence
;phase sensitive
;with decoupling during acquisition
;
;A. Bax, R.H. Griffey & B.L. Hawkins, J. Magn. Reson. 55, 301 (1983)
;
;$CLASS=HighRes
;$DIM=2D
;$TYPE=
;$SUBTYPE=
;$COMMENT=

prosol relations=<triple_d>

#include <Avance.incl>
#include <Grad.incl>
#include <Delay.incl>

define list<gradient> diff=<Difframp>

"p2=p1*2"
"d2=1s/(cnst2*2)"
"d11=30m"
"d12=20u"
"d13=4u"

"d0=3u"

"DELTA1=d2/2-p30-d16"
"DELTA2=d2-d12-4u-de+1.90986*p1"
"DELTA3=d20-d2/2-p19-d16-2*p1-d12-d13"

"acqt0=0"

1 ze
2 d11 do:f2
  4u BLKGRAD
3 d12 pl9:f1
  d1 cw:f1 ph29
  d13 do:f1
  d12 pl1:f1 pl2:f2
  4u UNBLKGRAD
  (p3 ph1):f2
  d13
  p16:gp1
  d16

  p1 ph6
  p30:gp6*diff
  d16
  DELTA1
  p1 ph1
  p19:gp2
  d16 pl9:f1
  DELTA3 cw:f1 ph29
  d13 do:f1
  d12 pl1:f1
  p1 ph2
  p30:gp6*-1*diff
  d16
  DELTA1

  p3:f2 ph3
  d0

  (p2 ph5)

  d0
  p3:f2 ph4
  d12 pl12:f2
  4u BLKGRAD
  DELTA2
  go=2 ph31 cpd2:f2
  d11 do:f2 mc #0 to 2
	F1QF(igrad diff)
  4u BLKGRAD
exit

ph1= 0
ph2= 2
ph3= 0 2
ph4= 0 0 0 0 2 2 2 2
ph5= 0 0 2 2
ph6= 0 0 0 0 0 0 0 0 2 2 2 2 2 2 2 2
     1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3
ph29=0
ph31=0 2 0 2 2 0 2 0 2 0 2 0 0 2 0 2
     3 1 3 1 1 3 1 3 1 3 1 3 3 1 3 1

;pl1 : f1 channel - power level for pulse (default)
;pl2 : f2 channel - power level for pulse (default)
;pl9 : f1 channel - power level for presaturation
;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
;p16: homospoil/gradient pulse
;p19: gradient pulse 2 (spoil gradient)
;p30: gradient pulse (little DELTA)
;d0 : incremented delay (2D)                         [3 usec]
;d1 : relaxation delay; 1-5 * T1
;d2 : 1/(2J)CH
;d11: delay for disk I/O                             [30 msec]
;d12: delay for power switching                      [20 usec]
;d13: short delay                                    [4 usec]
;d16: delay for homospoil/gradient recovery
;d20: diffusion time (big DELTA)
;cnst2: = J(CH)
;inf1: 1/SW(X) = 2 * DW(X)
;in0: 1/(2 * SW(X)) = DW(X)
;nd0: 2
;NS: 8 * n
;DS: 16
;td1: number of experiments
;FnMODE: States-TPPI, TPPI, States or QSEQ
;cpd2: decoupling according to sequence defined by cpdprg2
;pcpd2: f2 channel - 90 degree pulse for decoupling sequence

;use gradient ratio:    gp 1  : gp 2  : gp6
;                       -17.13: -13.17: var

;for z-only gradients:
;gpz1: -17.13%
;gpz2: -13.17%
;gpz6: 100%

;use gradient files:
;gpnam1: SMSQ10.100
;gpnam2: SMSQ10.100
;gpnam6: SMSQ10.100

                                          ;preprocessor-flags-start
;LABEL_CN: for C-13 and N-15 labeled samples start experiment with
;             option -DLABEL_CN (eda: ZGOPTNS)
;HALFDWELL: for initial sampling delay of half a dwell-time with
;	    option -DHALFDWELL (eda: ZGOPTNS)
                                          ;preprocessor-flags-end

;$Id: hmqcphpr,v 1.4 2007/04/11 13:34:30 ber Exp $

error: pathspec 'stehmqcgpphpr2.2d.2.cw' did not match any file(s) known to git


adding 1D CPMG bd_cpmges.cw

adding 1D CPMG bd_cpmges.cw

;bd_cpmges
;avance-version (00/10/05)
;excitation sculpted 1D with CPMG filter
; Modified by Pedro M. Aguiar
; 2015 10 08
;Modified chris waudby, Mar 2020 - correcting CPMG period, using baseopt

; set d21 so that d20 > 0
; d21 should be << 1/J and > 40*p2 [0.5 to 2.0 ms]
; use loop counter l1 to set duration of cpmg filter period

prosol relations=<triple>

#include <Avance.incl>
#include <Grad.incl>

"p2=p1*2"
"d12=20u"
"p5=200u"

"d20=((d21/2) - d16 - p5/1e6 - p1/1e6)"

define delay cpmg_time

"cpmg_time = l1*d21"

"acqt0=-0.6366*p1"

cpmg_time

1 ze
2 d12 BLKGRAD
  d1 pl1:f1 UNBLKGRAD
  p1 ph1

3 p5:gp3
  d16
  d20
  (p2 ph6):f1
  p5:gp3
  d16
  d20
  lo to 3 times l1

  50u
  p16:gp1
  d16 pl0:f1
  (p12:sp1 ph2:r):f1
  4u
  d12 pl1:f1

  p2 ph3

  4u
  p16:gp1
  d16
  50u
  p16:gp2
  d16 pl0:f1
  (p12:sp1 ph4:r):f1
  4u
  d12 pl1:f1

  p2 ph5

  4u
  p16:gp2
  d16

  go=2 ph31
  wr #0
  4u BLKGRAD
exit

ph1=0
ph2=0 1
ph3=2 3
ph4=0 0 1 1
ph5=2 2 3 3
ph6=1
ph31=0 2 2 0

;pl0 : 120dB
;pl1 : f1 channel - power level for pulse (default)
;sp1 : f1 channel - shaped pulse 180 degree
;p1 : f1 channel -  90 degree high power pulse
;p2 : f1 channel - 180 degree high power pulse
;p12: f1 channel - 180 degree shaped pulse (Squa100.1000)   [2 msec]
;p5 : gradient pulses in CPMG loop (fixed to 200us)
;p16: homospoil/gradient pulse
;d1 : relaxation delay; 1-5 * T1
;d12: delay for power switching                             [20 usec]
;d16: delay for homospoil/gradient recovery
;d20: set automatically using d21
;d21: half duration of each CPMG loop [0.5-2.0 ms]
;NS: 8 * n
;DS: 4

;use gradient ratio:    gp 1 : gp 2
;                         31 :   11

;for z-only gradients:
;gpz1: 31%
;gpz2: 11%
;gpz3: 8%

;use gradient files:
;gpnam1: SINE.100
;gpnam2: SINE.100

;$Id: zgesgp,v 1.3 2000/10/06 09:09:37 ber Exp $

error: pathspec 'bd_cpmges.cw' did not match any file(s) known to git


adding 19F_onresR1p.cw

adding 19F_onresR1p.cw

error: pathspec '19F_onresR1p.cw' did not match any file(s) known to git


b_trosyetf3gpsi.3.3d.cw created - pseudo3d for kinetics

;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=inf1/2"

"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 $

error: pathspec 'b_trosyetf3gpsi.3.3d.cw' did not match any file(s) known to git


sfhmqcf2gpph_1HT2.2.cw added - not working properly

;SOFAST-HMQC for methyl 1H T2 measurement
;with L2 filter

#include <Avance.incl>
#include <Grad.incl>
#include <Delay.incl>

"p2=p1*2"
"p4=p3*2"
"d2=1s/(cnst2*2)"
"d11=30m"
"d12=20u"
"d13=4u"

"in0=inf2"
"d0=in0/2-1.2732*p3"

define delay XI1
define delay XI2
"TAU=d1-d11-20u-d12-50u-p3-d13-p16-d16"
"DELTA1=d2-cnst39*p39"
"DELTA2=d2-d12-4u-de"
"XI1=d2*0.25-p40*0.5-p19-d19"
"XI2=d2*0.25-p3-p40*0.5-p19-d19"

define delay vdmin
"vdmin=4*(p1+p3+4u+p17+d17)+2*p40"

"spoff23=bf1*(cnst19/1000000)-o1"
"spoff24=bf1*(cnst19/1000000)-o1"

"acqt0=de"
baseopt_echo

aqseq 312

1 ze
  vdmin
  d11 pl12:f2
2 d11 do:f2

  20u
  "d3=d2*0.25-p40-p19-d19+d0*0.5"
  "d20=vd/4-p3-p17-d17"
  "d21=vd/4-p3-0.5*p40"
  "d22=vd/4-p3-p17-d17-0.5*p40"
  "d23=vd/4-p3"

  ; relaxation period
  ;"TAU=d1-d11-20u-d12-50u-p3-d13-p16-d16"
  TAU
  d12 pl1:f1 pl2:f2
  50u UNBLKGRAD

  (p3 ph1):f2    ; crush eq'm 13C magnetisation
  d13
  p16:gp1
  d16

  ; start main sequence
  (p39:sp23 ph1):f1  ; INEPT
  ;"DELTA1=d2-p39*cnst39"
  DELTA1

  (p3 ph11):f2
  p19:gp3
  d19
  ;"XI1=d2*0.25-p40*0.5-p19-d19"
  XI1
  (center (p40:sp24 ph1):f1 (p4 ph1):f2 )
  p19:gp3
  d19
  ;"XI2=d2*0.25-p3-p40*0.5-p19-d19"
  ;"d3=d2*0.25-p40-p19-d19+d0*0.5"
  ;"d20=vd/4-p3-p17-d17"
  (lalign (d3 p40:sp24 ph14):f1 (XI2 p3 ph12 d0 p3 ph13 d20):f2 )
  p17:gp4
  d17
  (p4 ph1):f2
  ;"d21=vd/4-p3-0.5*p40"
  d21
  (p40:sp24 ph1):f1
  p17:gp4
  d17
  ;"d22=vd/4-p3-p17-d17-0.5*p40"
  d22
  (p4 ph1):f2
  ;"d23=vd/4-p3"
  d23

  ; back-transfer
  d12 pl12:f2
  4u BLKGRAD
  DELTA2

  ; acquisition
  go=2 ph31 cpd2:f2

  d11 do:f2 mc #0 to 2
       F1QF(ivd)
       F2PH(ip13, id0)

  ; repeat whole experiment
  lo to 2 times l0
  4u do:f2
  4u BLKGRAD
exit

ph1= 0
ph2= 1
ph11=0 2
ph12=1 1 3 3
ph13=0
ph14=0 0 0 0 2 2 2 2
ph29=0
ph31=0 2

;pl1 : f1 channel - power level for pulse (default)
;pl2 : f2 channel - power level for pulse (default)
;pl3 : f3 channel - power level for pulse (default)
;pl9 : f1 channel - power level for presaturation
;pl12: f2 channel - power level for CPD/BB decoupling
;sp23: f1 channel - shaped pulse 120 degree
;                   (Pc9_4_120.1000 or Q5.1000)
;sp24: f1 channel - shaped pulse 180 degree (Rsnob.1000)
;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
;p16: homospoil/gradient pulse
;p17: gradient pulse [100 usec]
;p19: gradient pulse [50 usec]
;p22 : f3 channel - 180 degree high power pulse
;p39: f1 channel - 120 degree shaped pulse for excitation
;                      Pc9_4_120.1000 (120o)    (3.0ms at 600.13 MHz)
;                  (or Q5.1000 (90o)            (2.0ms at 600.13 MHz) )
;p40: f1 channel - 180 degree shaped pulse for refocussing
;                      Rsnob.1000               (1.0ms at 600.13 MHz)
;d0 : incremented delay (2D)                         [3 usec]
;d1 : relaxation delay; 1-5 * T1
;d2 : 1/(2J)CH
;d3 : 1/(8J)CH
;d11: delay for disk I/O                             [30 msec]
;d12: delay for power switching                      [20 usec]
;d13: short delay                                    [4 usec]
;d16: delay for homospoil/gradient recovery
;d17: shorter delay for gradient recovery [100 usec]
;d19: short delay for gradient recovery [100 usec]
;cnst2: = J(CH)
;cnst21: frequency in Hz for off-res presat
;cnst19: H(Me) chemical shift (offset, in ppm)
;cnst39: compensation of chemical shift evolution during p39
;           Pc9_4_120.1000: 0.529
;inf1: 1/SW(X) = 2 * DW(X)
;in0: 1/(2 * SW(X)) = DW(X)
;nd0: 2
;l0: number of repeats for entire experiment
;NS: 8 * n
;DS: 16
;td1: number of experiments
;FnMODE: States-TPPI, TPPI, States or QSEQ
;cpd2: decoupling according to sequence defined by cpdprg2
;pcpd2: f2 channel - 90 degree pulse for decoupling sequence

;for z-only gradients:
;gpz1: 31%
;gpz3: -40%
;gpz4: 11%

;use gradient files:
;gpnam1: SMSQ10.100
;gpnam2: SMSQ10.100
;gpnam3: SINE.10
;gpnam4: SINE.10
                                          ;preprocessor-flags-start
;SINGLEDWELL: for initial sampling delay of one dwell-time with
;	    option -DSINGLEDWELL (eda: ZGOPTNS)
;OFFRES_PRESAT: for off-resonance presaturation, set cnst21=o1(water)
;	    option -DOFFRES_PRESAT (eda: ZGOPTNS)
                                          ;preprocessor-flags-end

;$Id: hmqcphpr,v 1.4 2007/04/11 13:34:30 ber Exp $

error: pathspec 'sfhmqcf2gpph_1HT2.2.cw' did not match any file(s) known to git


adding hqqcetpr.cw

adding hqqcetpr.cw

; HQQC (gradient-selected)
; Chris Waudby Jul 2019
;

#include <Avance.incl>
#include <Grad.incl>
#include <Delay.incl>

"p2=p1*2"
"p4=p3*2"
"d2=1s/(cnst2*2)"
"d11=30m"
"d12=20u"
"d13=4u"

"in0=inf1/2"
"d0=in0"

define list<grad_scalar> gl1 = { 0.13 }
define list<grad_scalar> gl2 = { 0.1 }
define list<grad_scalar> gl3 = { -0.87 0.73 }

"DELTA1=d2-p16-d16"
;"DELTA2=d2-p16-d16-d12-4u-de+0.6366*p1"
"acqt0=0.6366*p1"
baseopt_echo

1 ze
  d11 pl12:f2
2 d11 do:f2
  4u BLKGRAD

# ifdef OFFRES_PRESAT
    30u fq=cnst21(bf hz):f1
# endif /*OFFRES_PRESAT*/

  d12 pl9:f1
  d1 cw:f1 ph29
  d13 do:f1
  30u fq=0:f1

  d12 pl1:f1 pl2:f2
  50u UNBLKGRAD
  (p3 ph1):f2
  4u
  p16:gp1
  d16*2

  (p1 ph1):f1

  ; note this is NOT an inept transfer - delays are 1/2J - transfer to CxHyHzHz
  DELTA1 ; 1/2J
  p16:gp2*gl1
  d16
  (center (p2 ph1):f1 (p3 ph1):f2 )
  p16:gp2*gl1
  d16
  DELTA1

  ; CxHyHzHz -> CxHyHxHx [4QC]
  p1 ph1
  d0
  p16:gp2*gl2
  d16
  (center (p2 ph1):f1 (p4 ph1):f2 )
  p16:gp2*gl2*-1
  d16
  p1 ph3

  p16:gp2*gl3
  d16
  DELTA1
  (center (p2 ph1):f1 (p3 ph1):f2 )
  p16:gp2*gl1
  d16 pl12:f2
  DELTA1 BLKGRAD

  go=2 ph31 cpd2:f2
  d11 do:f2 mc #0 to 2 F1EA(gl3.inc, id0)
  4u BLKGRAD
exit

ph1=0
ph3=2
ph29=0
ph31=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)
;pl9 : f1 channel - power level for presaturation
;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
;p16: homospoil/gradient pulse
;p22 : f3 channel - 180 degree high power pulse
;d0 : incremented delay (2D)                         [3 usec]
;d1 : relaxation delay; 1-5 * T1
;d2 : 1/(2J)CH
;d11: delay for disk I/O                             [30 msec]
;d12: delay for power switching                      [20 usec]
;d13: short delay                                    [4 usec]
;d16: delay for homospoil/gradient recovery
;cnst2: = J(CH)
;cnst21: frequency in Hz for off-res presat
;inf1: 1/SW(X) = 2 * DW(X)
;in0: 1/(2 * SW(X)) = DW(X)
;nd0: 2
;NS: 4 * n
;DS: 16
;td1: number of experiments
;FnMODE: States-TPPI, TPPI, States or QSEQ
;cpd2: decoupling according to sequence defined by cpdprg2
;pcpd2: f2 channel - 90 degree pulse for decoupling sequence

;for z-only gradients:
;gpz1: 31%
;gpz2: 80%

;use gradient files:
;gpnam1: SMSQ10.100
;gpnam2: SMSQ10.100

error: pathspec 'hqqcetpr.cw' did not match any file(s) known to git


add sfhmqcnoesysfhmqcgpph_nnh.3d.cw

add sfhmqcnoesysfhmqcgpph_nnh.3d.cw

;3D NNH SFHMQC-NOESY-SFHMQC
;for amide-amide NOES
;Option for NUS using Topspin 3
;Chris W, Nov 2020

;F1(H) -> F2(N[mq],t1) ---NOE--> F1(H) -> F2(N[mq],t2) -> F1(H,t3)
;
;Indirect evolution order is t2, t1 (15Ndir, 15Nnoe)
;Uses half-dwell first-point delay by default in all indirect dims
;Option for off-res presat
;Removal of 15N equilibrium magnetisation
;Delays adjusted for zero first-order phase correction in acqusition dim

;$CLASS=HighRes
;$DIM=3D
;$TYPE=
;$SUBTYPE=
;$COMMENT=

#include <Avance.incl>
#include <Grad.incl>
#include <Delay.incl>

"p2=p1*2"
"p4=p3*2"
"p22=p21*2"

"cnst4=92"
"d2=1s/(cnst4*2)"

"d11=30m" ; for disk access

;------------options for first (in transfer pathway) 15N dim (F1)
"in0=inf1"		; first 15N dim
"d0=in0/2-p3*4/3.1415"

;------------options for second (in transfer pathway) 15N dim (F2)
"in10=inf2"		; second 15N dim
"d10=in10/2-p3*4/3.1415"

; place pulses on-resonance
"spoff23=0"
"spoff24=0"
"spoff25=0"
;"spoff23=bf1*(cnst19/1000000)-o1"
;"spoff24=bf1*(cnst19/1000000)-o1"
;"spoff25=bf1*(cnst19/1000000)-o1"

"TAU=d8-p16*2-d16*2-p21-8u"  ; noe mixing time

; delays for first SFHMQC
"DELTA1=d2-p41*cnst39-4u-p16-d16"

; delays for second SFHMQC
"DELTA2=d2-p16-d16-p39*cnst39"
"DELTA3=p39*cnst39-4u"
"acqt0=0"

aqseq 321

1 ze
  d11 pl26:f3
  4u BLKGRAD
2 d11 do:f3
  d1 pl3:f3
  50u UNBLKGRAD

;-------------------------kill equm 15N magnetisation

  (p21 ph1):f3
  4u
  p16:gp1
  d16*2

;-------------------------start first 15N HMQC element

  (p41:sp25 ph11):f1
  4u
  p16:gp2
  d16

  ; 15N F1 evolution (MQ)
  (center (p40:sp24 ph2):f1 (p8:sp13 ph1):f2 (DELTA1 p21 ph12 d0 p21 ph1 DELTA1):f3 )

  4u
  p16:gp2
  d16
  (p41:sp25 ph1):f1

;------------------------start NOE period
  4u
  p16:gp3*0.71
  d16
  (p21 ph1):f3
  4u
  p16:gp3
  d16

  TAU

;------------------------start second 13C HMQC element (120o excitation)
  (p39:sp23 ph1):f1
  p16:gp4
  d16

  (center (p40:sp24 ph2):f1 (p8:sp13 ph1):f2 (DELTA2 p21 ph13 d10 p21 ph1 DELTA2):f3 )

  DELTA3
  p16:gp4
  d16 pl26:f3
  4u BLKGRAD
  go=2 ph31 cpd3:f3

  d11 do:f3 mc #0 to 2
    F2PH(ip13, id10)
    F1PH(rp13 & rd10 & ip12, id0)
  4u BLKGRAD

exit

ph1= 0
ph2= 1
ph11=0 0 0 0 2 2 2 2
ph12=0 2
ph13=0 0 2 2
ph31=0 2 2 0 2 0 0 2

;pl1 : f1 channel - power level for pulse (default)
;pl2 : f2 channel - power level for pulse (default)
;pl3 : f3 channel - power level for pulse (default)
;pl9 : f1 channel - power level for presaturation
;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
;p16: homospoil/gradient pulse                       [1 msec]
;p19: second gradient pulse                          [250 usec]
;p22: f3 channel - 180 degree high power pulse
;p28: f1 channel - trim pulse                        [1 msec]
;d0 : incremented delay (4D)
;d10: incremented delay (4D)
;d20: decremented delay (4D)
;d28: incremented delay (4D)
;d30: incremented delay (4D)
;d1 : relaxation delay; 1-5 * T1
;d2 : 1/(2J)CH
;d8 : mixing time
;d11: delay for disk I/O                             [45 msec]
;d12: delay for power switching                      [20 usec]
;d13: short delay                                    [4 usec]
;d16: delay for homospoil/gradient recovery
;cnst2: = J(CH)
;cnst21: frequency in Hz for off-res presat
;inf1: 1/SW(H)
;inf2: 1/SW(C) = 2 * DW(C)
;inf3: 1/SW(C) = 2 * DW(C)
;in0: 1/(2 * SW(C)) = DW(C)
;in10: 1/(2 * SW(C)) = DW(C)
;in30: 1/(2 * SW(H)) = DW(H)
;nd0: 2
;nd10: 2
;NS: 4 * n
;DS: 16
;td1: number of experiments in F1
;td2: number of experiments in F2
;FnMODE: States-TPPI (or States) in F1
;FnMODE: States-TPPI (or States) in F2
;cpd2: decoupling according to sequence defined by cpdprg2
;pcpd2: f2 channel - 90 degree pulse for decoupling sequence
;p39: f1 channel - 120 degree shaped pulse for excitation
;                      Pc9_4_120.1000 (120o)
;p40: f1 channel - 180 degree shaped pulse for refocussing
;                      Rsnob.1000  /  Reburp
;p41: f1 channel - 90 degree shaped pulse for excitation
;                      Pc9_4_90.1000
;cnst39: compensation of chemical shift evolution during p39
;           Pc9_4_120.1000: 0.529

;for z-only gradients:
;gpz1: 31%
;gpz2: 29%
;gpz3: 23%
;gpz4: 13%
;gpz5: 43%
;gpz6: 19%

;use gradient files:
;gpnam1: SMSQ10.100
;gpnam2: SINE.50
;gpnam3: SINE.100
;gpnam4: SINE.100
;gpnam5: SINE.50
;gpnam6: SINE.100

                                          ;preprocessor-flags-start
;NUS: for non-uniform sampling (Topspin 3)
                                          ;preprocessor-flags-end

error: pathspec 'sfhmqcnoesysfhmqcgpph_nnh.3d.cw' did not match any file(s) known to git


adding cpmghmqcet.cw

adding cpmghmqcet.cw

;CPMG-HMQC with gradient selection
;hmqcet.cw
;1H,13C HMQC
;phase sensitive using Echo/Anti-Echo (Hurd & John 1991)
; Modern Instrumental Analysis, edited by Satinder Ahuja, Neil Jespersen, p286
;with decoupling during acquisition
;
;modified Chris Waudby 25/11/18

prosol relations=<triple>

#include <Avance.incl>
#include <Grad.incl>
#include <Delay.incl>

"d11=30m"
"d12=20u"
"d21=1s/(cnst2*2)"
"p2=p1*2"

"in0=inf1/2"

"d0=3u"
"DELTA1=d21/32-larger(p1,p3)"
"DELTA=DELTA*2"

"DELTA2=p17+d17-p1*0.6366"
"TAU=p3*0.6366+p17+d17-p1-d0"
"acqt0=0"
baseopt_echo

1 ze
  d11 pl12:f2
2 d1 do:f2
  d12 pl1:f1 pl2:f2
  50u UNBLKGRAD

  ; purge equilibrium 13C
  (p3 ph1):f2
  4u
  p16:gp3
  d16

  ; begin main sequence
  (p1 ph1):f1

#ifdef CPMG1
; phases: x y x y  y x y x  -x -y -x -y  -y -x -y -x
;         1 2 1 2  2 1 2 1  3  4  3  4   4  3  4  3
DELTA1
(center (p2 ph1):f1 (p4 ph1):f2 ) ; x
DELTA
(center (p2 ph2):f1 (p4 ph2):f2 ) ; y
DELTA
(center (p2 ph1):f1 (p4 ph1):f2 ) ; x
DELTA
(center (p2 ph2):f1 (p4 ph2):f2 ) ; y
DELTA
(center (p2 ph2):f1 (p4 ph2):f2 ) ; y
DELTA
(center (p2 ph1):f1 (p4 ph1):f2 ) ; x
DELTA
(center (p2 ph2):f1 (p4 ph2):f2 ) ; y
DELTA
(center (p2 ph1):f1 (p4 ph1):f2 ) ; x
DELTA
(center (p2 ph3):f1 (p4 ph3):f2 ) ; -x
DELTA
(center (p2 ph4):f1 (p4 ph4):f2 ) ; -y
DELTA
(center (p2 ph3):f1 (p4 ph3):f2 ) ; -x
DELTA
(center (p2 ph4):f1 (p4 ph4):f2 ) ; -y
DELTA
(center (p2 ph4):f1 (p4 ph4):f2 ) ; -y
DELTA
(center (p2 ph3):f1 (p4 ph3):f2 ) ; -x
DELTA
(center (p2 ph4):f1 (p4 ph4):f2 ) ; -y
DELTA
(center (p2 ph3):f1 (p4 ph3):f2 ) ; -x
DELTA1
#else
  d21
#endif /* CPMG1 */

  ; begin t1 period
  (p3 ph13):f2

  ; first spin-echo for gradient selection
  p17:gp1
  d17
  (p4 ph1):f2
  TAU

  ; t1 and central refocusing pulse
  d0
  (p2 ph12):f1
  d0

  ; second spin-echo for gradient selection
  TAU
  (p4 ph1):f2
  p17:gp1
  d17
  (p3 ph14):f2
  ; end t1 period

#ifdef CPMG2
; phases: x y x y  y x y x  -x -y -x -y  -y -x -y -x
;         1 2 1 2  2 1 2 1  3  4  3  4   4  3  4  3
DELTA1
(center (p2 ph1):f1 (p4 ph1):f2 ) ; x
DELTA
(center (p2 ph2):f1 (p4 ph2):f2 ) ; y
DELTA
(center (p2 ph1):f1 (p4 ph1):f2 ) ; x
DELTA
(center (p2 ph2):f1 (p4 ph2):f2 ) ; y
DELTA
(center (p2 ph2):f1 (p4 ph2):f2 ) ; y
DELTA
(center (p2 ph1):f1 (p4 ph1):f2 ) ; x
DELTA
(center (p2 ph2):f1 (p4 ph2):f2 ) ; y
DELTA
(center (p2 ph1):f1 (p4 ph1):f2 ) ; x
DELTA
(center (p2 ph3):f1 (p4 ph3):f2 ) ; -x
DELTA
(center (p2 ph4):f1 (p4 ph4):f2 ) ; -y
DELTA
(center (p2 ph3):f1 (p4 ph3):f2 ) ; -x
DELTA
(center (p2 ph4):f1 (p4 ph4):f2 ) ; -y
DELTA
(center (p2 ph4):f1 (p4 ph4):f2 ) ; -y
DELTA
(center (p2 ph3):f1 (p4 ph3):f2 ) ; -x
DELTA
(center (p2 ph4):f1 (p4 ph4):f2 ) ; -y
DELTA
(center (p2 ph3):f1 (p4 ph3):f2 ) ; -x
DELTA1
#else
  d21
#endif /* CPMG2 */

  ; extra spin-echo for gradient selection
  p17:gp2*EA
  d17 pl12:f2
  (p2 ph1):f1
  DELTA2 BLKGRAD

  ; acqusition
  go=2 ph31 cpd2:f2
  d1 do:f2 mc #0 to 2
     F1EA(igrad EA, id0 & ip13*2 & ip31*2)
exit

ph1=0
ph2=1
ph3=2
ph4=3
ph12=0 0 0 0 1 1 1 1 2 2 2 2 3 3 3 3
ph13=0 2
ph14=0 0 2 2
ph31=0 2 2 0 2 0 0 2

;pl2 : f2 channel - power level for pulse (default)
;pl12: f2 channel - power level for CPD/BB decoupling (low power)
;p16: homospoil/gradient pulse                       [1 msec]
;p1:  f1 channel -  90 degree high power pulse
;p3:  f2 channel -  90 degree high power pulse
;d0 : incremented delay (2D) = in0/2-p3*4/3.1415
;d1 : relaxation delay
;d11: delay for disk I/O                             [30 msec]
;d12: delay for power switching                      [20 usec]
;d16: delay for homospoil/gradient recovery
;d21 : 1/(2J)NH
;cnst2: = J(CH) [125 Hz for methyls]
;inf1: 1/SW(C) = 2 * DW(C)
;in0: 1/ SW(C) = 2 * DW(C)
;nd0: 1
;NS: 4 * n
;DS: 16
;td1: number of experiments
;FnMODE: Echo-AntoEcho
;cpd2: decoupling according to sequence defined by cpdprg2: garp4
;pcpd2: f2 channel - 90 degree pulse for decoupling sequence

;use gradient ratio:	gp 1 : gp 2
;			  40 :    20.1

;for z-only gradients:
;gpz1: 40%
;gpz2: 20.1%
;gpz3: 31%

;use gradient files:
;gpnam1: SMSQ10.100
;gpnam2: SMSQ10.100

error: pathspec 'cpmghmqcet.cw' did not match any file(s) known to git


start writing hisqcetgpsp.cw sequence

start writing hisqcetgpsp.cw sequence

;hisqcctetgpsp
; 13C in-phase HSQC
; starting with equilibrium 13Cz magnetisation
;
;avance-version (15/02/27)
;HSQC
;2D H-1/X correlation via double inept transfer
;phase sensitive using Echo/Antiecho-TPPI gradient selection
;with decoupling during acquisition
;constant time version
;using trim pulses in inept transfer
;using shaped pulses for inversion on f2 - channel
;
;(G.W. Vuister & A. Bax, J. Magn. Reson. 98, 428-435 (1992))
;
;$CLASS=HighRes
;$DIM=2D
;$TYPE=
;$SUBTYPE=
;$COMMENT=

prosol relations=<triple>

#include <Avance.incl>
#include <Grad.incl>
#include <Delay.incl>

"p2=p1*2"
"p22=p21*2"
"d3=1s/(cnst2*6)"
"d4=1s/(cnst2*4)"
"d11=30m"
"d12=20u"

"d0=3u"

"in20=inf1/4"
"in21=inf1/4"
"in22=inf1/4"
"in23=inf1/4"

"d20=d2/4-p14/2-p3*0.6366"
"d21=d2/4-p14"
"d22=d2/4-p14"
"d23=d2/4-p14/2-p3*0.6366-d3*2"
"TAU=d3*2-p16-d16-4u"

;"td1=tdmax(td1,d20*2,in20)"

"DELTA1=d4-larger(p2,p8)/2-p16-de-8u"
"DELTA2=d4-larger(p2,p8)/2-4u-p16-d16"
;"DELTA3=d3-larger(p2,p8)/2-4u-p19-d16"
"DELTA3=d3-larger(p2,p14)/2-4u-p19-d16"
"DELTA4=d4-larger(p2,p8)/2-p1*2/PI-4u-p16-d16"

"spoff3=0"
"spoff5=bf2*(cnst21/1000000)-o2"
"spoff13=0"

"acqt0=0"
baseopt_echo

1 ze
  d11 pl12:f2 pl3:f3
2 d1 do:f2

  4u UNBLKGRAD
  4u pl1:f1 pl2:f2

#ifdef C13START
  ; purge equilibrium 1H magnetisation
  (p1 ph1)
  4u
  p16:gp0
  d16
#else
  ; purge equilibrium 13C magnetisation
  (p3 ph1):f2
  4u
  p16:gp0
  d16

  ; first INEPT
  (p1 ph1)
  4u
  p16:gp4
  d16
  DELTA2 pl0:f2
  (center (p2 ph1) (p8:sp13 ph6):f2 )
  DELTA2 pl2:f2
  p16:gp4
  d16
  (p1 ph2)
  ; zz filter
  4u
  p16:gp3*-0.8
  d16
  ; second INEPT
  (p3 ph1):f2
  4u
  p19:gp4
  d16
  DELTA3 pl0:f2
  ;(center (p2 ph1) (p8:sp13 ph6):f2 )
  (center (p2 ph1) (p14:sp3 ph6):f2 )
  DELTA3 pl2:f2
  p19:gp4
  d16
  4u
  (p3 ph2):f2
#endif /*C13START*/

#ifdef ZFILTER
  4u
  p16:gp0*1.1
  d16
#endif

  ; CT t1 evolution (with 1H and 15N CPD)
  4u pl8:f1 pl16:f3
  (p11 ph2):f1
  0.1u cpds1:f1 cpds3:f3

  (p3 ph3):f2
  d20
  (p14:sp5 ph1):f2	; CO 180
  d21
  (p14:sp3 ph5):f2	; Cali 180
  d22
  (p14:sp5 ph1):f2	; CO 180
  d23
  TAU do:f1
  4u do:f3
  p16:gp1*EA
  d16 pl1:f1 pl2:f2
#ifdef ZZFILTER
  (p3 ph4):f2
  ; zz filter
  4u
  p16:gp3
  d16
  (p1 ph1)
#else
  (ralign (p1 ph1) (p3 ph4):f2 )
#endif /*ZZFILTER*/
  ; back-transfer
  4u
  p16:gp5
  d16
  DELTA4 pl0:f2
  (center (p2 ph1) (p8:sp13 ph1):f2 )
  4u
  p16:gp2
  DELTA1 pl12:f2
  4u BLKGRAD
  go=2 ph31 cpd2:f2
  d1 do:f2 mc #0 to 2
     F1EA(calgrad(EA), caldel(d20, -in20) & caldel(d21, -in21) & caldel(d22, +in22) & caldel(d23, +in23) & calph(ph3, +180) & calph(ph31, +180))
exit

ph1=0
ph2=1
ph3=0 2
ph4=0 0 0 0 2 2 2 2
ph5=0 0 2 2
ph6=0
ph31=0 2 0 2 2 0 2 0

;pl0 : 0W
;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
;sp3 : f2 channel - shaped pulse 180 degree (on resonance)
;sp5 : f2 channel - shaped pulse 180 degree (off resonance)
;sp13: f2 channel - shaped pulse 180 degree (adiabatic)
;p1 : f1 channel -  90 degree high power pulse
;p2 : f1 channel - 180 degree high power pulse
;p3 : f2 channel -  90 degree high power pulse
;p8 : f2 channel - 180 degree shaped pulse for inversion (adiabatic)
;p14: f2 channel - 180 degree shaped pulse
;p16: homospoil/gradient pulse
;p22: f3 channel - 180 degree high power pulse
;p28: f1 channel - trim pulse                        [1 msec]
;d0 : incremented delay (2D)                         [3 usec]
;d1 : relaxation delay; 1-5 * T1
;d4 : 1/(4J)XH
;d11: delay for disk I/O                             [30 msec]
;d12: delay for power switching                      [20 usec]
;d16: delay for homospoil/gradient recovery
;d20 : = d23
;d2: d2 = T : 26.6 or 53.2 msec
;     T (constant time period) = n/J(CC)
;cnst2: = J(XH)
;cnst21: CO chemical shift (offset, in ppm)
;inf1: 1/SW(X) = 2 * DW(X)
;in0: 1/(2 * SW(X)) = DW(X)
;in20: = in0
;nd0: 2
;ns: 4 * n
;ds: 32
;td1: number of experiments
;FnMODE: echo-antiecho
;cpd2: decoupling according to sequence defined by cpdprg2
;pcpd2: f2 channel - 90 degree pulse for decoupling sequence

;use gradient ratio:    gp 1 : gp 2
;                         80 : 20.1    for C-13
;                         80 :  8.1    for N-15

;for z-only gradients:
;gpz1: 80%
;gpz2: 30.1% for C-13
;gpz3: 35% (zz filters)
;gpz4: 13% (180 refocusing)
;gpz5: 10% (180 refocusing)

;use gradient files:
;gpnam1: SMSQ10.100
;gpnam2: SMSQ10.100
;gpnam3: SMSQ10.100
;gpnam4: SMSQ10.100
;gpnam5: SMSQ10.100

;$Id: hsqcctetgpsp,v 1.8.2.1 2015/03/03 11:21:23 ber Exp $

error: pathspec 'hisqcetgpsp.cw' did not match any file(s) known to git


adding noesynoesypr3d.cw

adding noesynoesypr3d.cw

;noesynoesypr3d.cw
; with option for 13C/15N decoupling
;avance-version (12/01/11)
;3D sequence with
;   homonuclear correlation via dipolar coupling
;   dipolar coupling may be due to noe or chemical exchange.
;phase sensitive (t1 and t2)
;with presaturation during relaxation delay and mixing time
;
;$CLASS=HighRes
;$DIM=3D
;$TYPE=
;$SUBTYPE=
;$COMMENT=

#include <Avance.incl>

"d11=30m"
"d12=20u"
"d13=4u"

"in0=inf1"
"in10=inf2"

"d0=in0/2-p1*4/3.1416-1u"
"d10=in10/2-p1*4/3.1416-1u"

"acqt0=-p1*2/3.1416"

aqseq 312

1 d11 ze
#ifdef LABEL_CN
  d11 pl12:f2 pl26:f3
2 d11 do:f2 do:f3
#else
  d11
2 d11
#endif
  d12 pl9:f1
  d1 cw:f1 ph29
  d13 do:f1
  d12 pl1:f1
  p1 ph1
#ifdef LABEL_CN
  d0 cpd2:f2 cpd3:f3
  1u do:f2 do:f3
#else
  d0
  1u
#endif
  p1 ph2
  d12 pl9:f1
  d8 cw:f1
  d13 do:f1
  d12 pl1:f1
  p1 ph3
#ifdef LABEL_CN
  d10 cpd2:f2 cpd3:f3
  1u do:f2 do:f3
#else
  d10
  1u
#endif
  p1 ph4
  d12 pl9:f1
  d20 cw:f1
  d13 do:f1
  d12 pl1:f1
  p1 ph5
#ifdef LABEL_CN
  go=2 ph31 cpd2:f2 cpd3:f3
  d11 do:f2 do:f3 mc #0 to 2
#else
  go=2 ph31
  f11 mc #0 to 2
#endif
     F1PH(calph(ph1, +90) & calph(ph29, +90), caldel(d0, +in0))
     F2PH(calph(ph3, +90), caldel(d10, +in10))
#ifdef LABEL_CN
  d11 do:f2 do:f3
#endif
exit

ph1=0 2
ph2=0
ph3=0
ph4=0 0 2 2
ph5=0
ph29=0
ph31=0 2 2 0

;pl1 : f1 channel - power level for pulse (default)
;pl9 : f1 channel - power level for presaturation
;p1 : f1 channel -  90 degree high power pulse
;d0 : incremented delay (F1 in 3D)
;d1 : relaxation delay; 1-5 * T1
;d8: first mixing time
;d10: incremented delay (F2 in 3D)
;d11: delay for disk I/O                             [30 msec]
;d12: delay for power switching                      [20 usec]
;d13: short delay                                    [4 usec]
;d20: second mixing time
;inf1: 1/SW(H) = 2 * DW(H)
;inf2: 1/SW(H) = 2 * DW(H)
;in0: 1/(1 * SW(H)) = 2 * DW(H)
;nd0: 1
;in10: 1/(1 * SW(H)) = 2 * DW(H)
;nd10: 1
;ns: 4 * n
;ds: 32
;td1: number of experiments in F1
;td2: number of experiments in F2
;FnMODE: States-TPPI (or TPPI) in F1
;FnMODE: States-TPPI (or TPPI) in F2

;for older datasets use AQORDER : 3 - 1 - 2

;Processing

;PHC0(F1): 90
;PHC1(F1): -180
;FCOR(F1): 1

;PHC0(F2): 90
;PHC1(F2): -180
;FCOR(F2): 1

;$Id: noesynoesypr3d,v 1.5 2012/01/31 17:49:28 ber Exp $

error: pathspec 'noesynoesypr3d.cw' did not match any file(s) known to git


adding waterlogsy

adding waterlogsy

;Water-LOGSY sequence for ligand-screening
;Water inversion using e-PHOGSY element with water-selective ReBURP pulse
;Suppression of auto-relaxed signals via phase-cycling of ReBURP pulse
;  and 180deg pulse during mixing time
;Gradients during mixing time to prevent radiation damping
;Water returned to z at end of sequence
;Water suppression using excitation sculpting with gradients
;Full EXORCYCLE on soft 180--hard 180 pulse pairs in water-DPFGSE element
;With spin-lock period for suppression of receptor signals
;John K, Jan 2012

;C. Dalvit & U. Hommel, J. Magn. Reson. Ser. B 109, 334-338 (1995)
;C. Dalvit et al, J. Biomol. NMR 18, 65-68 (2000)
;C. Dalvit et al, J. Biomol. NMR 21, 349-359 (2001)

;T.-L. Hwang & A.J. Shaka, J. Magn. Reson. Ser. A 112 275-279 (1995)
;
;$CLASS=HighRes
;$DIM=1D
;$TYPE=
;$SUBTYPE=
;$COMMENT=

prosol relations=<logsy>

#include <Avance.incl>
#include <Grad.incl>
#include <Delay.incl>

"p2=p1*2"
"d11=30m"
"d12=20u"
"d13=4u"

"d18=0"		; comment out to allow manual setting of d18

"TAU=0.5*(d8-p2-p16-d16-100u)"

"TAU1=de+0.63662*p1+50u"

"l0=1"

"p29=d29"

1 ze
2 d11
  d12 pl1:f1 BLKGRAD
  d1
  50u UNBLKGRAD

; e-PHOGSY

  (p1 ph1):f1
  p19:gp1
  d16 pl0:f1
  d18
  (p32:sp22 ph2:r):f1
  d18
  p19:gp1
  d16 pl1:f1
  (p1 ph3):f1

; Mixing time

  p16:gp2
  d16
  TAU gron0
  50u groff
  (p2 ph1):f1
  10u
  TAU gron0*-1
  40u groff

; Spin-lock

  (p1 ph10):f1
  4u pl10:f1
  (p29 ph11):f1
  4u pl1:f1
  (p1 ph12):f1
  p16:gp5
  d16

; Water flipback/down

  d12 pl0:f1
  if "l0%2 == 1"
     {
     (p11:sp1 ph4:r):f1		; flipback (phase +x), -z -> y
     }
  else
     {
     (p11:sp21 ph14:r):f1	; flipdown (phase -x), +z -> y
     }
  4u iu0
  d12 pl1:f1

; water-DPFGSE

  (p1 ph5):f1

  50u
  p16:gp3
  d16 pl0:f1
  (p12:sp11 ph6:r):f1		; 180deg flipdown
  d12 pl1:f1
  (p2 ph7):f1
  p16:gp3
  d16

  TAU1

  p16:gp4
  d16 pl0:f1
  (p12:sp11 ph8:r):f1		; 180deg flipdown
  d12 pl1:f1
  (p2 ph9):f1
  p16:gp4
  d16

  go=2 ph31
  d11 mc #0 to 2 F0(zd)
  d13 BLKGRAD

exit

ph1= 0
ph2= 0 1 2 3
ph3= 0
ph4= 0 2 0 2	; 90 deg flipback (0 _ 0 _)
ph14=0 2 0 2	; 90 deg flipdown (_ 2 _ 2)
ph5= 0

ph6= 0 0 0 0  2 2 2 2  0 0 0 0  2 2 2 2
     1 1 1 1  3 3 3 3  1 1 1 1  3 3 3 3
ph7= 2 2 2 2  0 0 0 0  2 2 2 2  0 0 0 0
     3 3 3 3  1 1 1 1  3 3 3 3  1 1 1 1

ph8= 0 0 0 0  0 0 0 0  2 2 2 2  2 2 2 2
     0 0 0 0  0 0 0 0  2 2 2 2  2 2 2 2
     1 1 1 1  1 1 1 1  3 3 3 3  3 3 3 3
     1 1 1 1  1 1 1 1  3 3 3 3  3 3 3 3
ph9= 2 2 2 2  2 2 2 2  0 0 0 0  0 0 0 0
     2 2 2 2  2 2 2 2  0 0 0 0  0 0 0 0
     3 3 3 3  3 3 3 3  1 1 1 1  1 1 1 1
     3 3 3 3  3 3 3 3  1 1 1 1  1 1 1 1

ph10=1
ph11=0
ph12=3

ph31=0 2 0 2  0 2 0 2  0 2 0 2  0 2 0 2
     2 0 2 0  2 0 2 0  2 0 2 0  2 0 2 0
     2 0 2 0  2 0 2 0  2 0 2 0  2 0 2 0
     0 2 0 2  0 2 0 2  0 2 0 2  0 2 0 2

;pl0 : 120dB
;pl1 : f1 channel - power level for pulse (default)
;pl10 : f1 channel - power level for spin-lock
;sp1 : f1 channel - shaped pulse 90 degree [flipback]
;sp11 : f1 channel - shaped pulse 180 degree [flipdown]
;sp21 : f1 channel - shaped pulse 90 degree [flipdown]
;sp22 : f1 channel - shaped pulse 180 degree [e-PHOGSY]
;spnam1 : Sinc.1000
;spnam11 : Squa100.1000
;spnam21 : Sinc.1000
;spnam22 : Reburp.1000
;p1 : f1 channel -  90 degree high power pulse
;p2 : f1 channel - 180 degree high power pulse
;p11: f1 channel -  90 degree shaped pulse (ESnob.1000)      [4 msec]
;p12: f1 channel - 180 degree shaped pulse (Squa100.1000)   [2 msec]
;p32: f1 channel - 180 degree shaped pulse (Reburp.1000)    [5-25 msec]
;p16: homospoil/gradient pulse			 [1 msec]
;p19: gradient pulse in e-PHOGSY		 [1 msec]
;d1 : relaxation delay; 1-5 * T1		 [2-5 sec]
;d8 : mixing time				 [1-2 sec]
;d11: delay for disk I/O                         [30 msec]
;d12: delay for power switching                  [20 usec]
;d13: short delay                                [4 usec]
;d16: delay for homospoil/gradient recovery      [200 usec]
;d18: delay for attenuation of receptor resonances at water shift
;d29: spin-lock time				 [20-200 msec]
;NS: 16 * n, total number of scans: NS * TD0
;DS: 8

;for z-only gradients:
;gpz0: 2%
;gpz1: 17%
;gpz2: 43%
;gpz3: 31%
;gpz4: 13%
;gpz5: 37%

;use gradient files:
;gpnam1: SMSQ10.100
;gpnam2: SMSQ10.100
;gpnam3: SMSQ10.100
;gpnam4: SMSQ10.100
;gpnam5: SMSQ10.100

error: pathspec 'wlogsy.cw' did not match any file(s) known to git


adding cpmghmqc.cw (untested)

adding cpmghmqc.cw (untested)

;cpmghmqcph
;CPMG-HMQC
;2D H-1/X correlation via heteronuclear zero and double quantum coherence
;xy16 CPMG blocks during coherence transfers
; turn on using -DCPMG1 and -DCPMG2
;phase sensitive
;with decoupling during acquisition

#include <Avance.incl>
#include <Grad.incl>
#include <Delay.incl>

"p2=p1*2"
"d11=30m"
"d12=20u"
"d13=4u"

"d2=1s/(cnst2*2)"
"DELTA1=d2/32-larger(p1,p3)"
"DELTA=DELTA*2"

"in0=inf1/2"
"d0=in0/2-p1-p3*0.6366"

"acqt0=0.6366*p1"
baseopt_echo

1 ze
  4u pl1:f1 pl2:f2
2 d1 do:f2

  4u pl2:f2
  50u UNBLKGRAD
  (p3 ph1):f2    ; crush eq'm magnetisation
  20u
  p16:gp1
  d16
  4u BLKGRAD

  p1 ph1

#ifdef CPMG1
; phases: x y x y  y x y x  -x -y -x -y  -y -x -y -x
;         1 2 1 2  2 1 2 1  3  4  3  4   4  3  4  3
DELTA1
(center (p2 ph1):f1 (p4 ph1):f2 ) ; x
DELTA
(center (p2 ph2):f1 (p4 ph2):f2 ) ; y
DELTA
(center (p2 ph1):f1 (p4 ph1):f2 ) ; x
DELTA
(center (p2 ph2):f1 (p4 ph2):f2 ) ; y
DELTA
(center (p2 ph2):f1 (p4 ph2):f2 ) ; y
DELTA
(center (p2 ph1):f1 (p4 ph1):f2 ) ; x
DELTA
(center (p2 ph2):f1 (p4 ph2):f2 ) ; y
DELTA
(center (p2 ph1):f1 (p4 ph1):f2 ) ; x
DELTA
(center (p2 ph3):f1 (p4 ph3):f2 ) ; -x
DELTA
(center (p2 ph4):f1 (p4 ph4):f2 ) ; -y
DELTA
(center (p2 ph3):f1 (p4 ph3):f2 ) ; -x
DELTA
(center (p2 ph4):f1 (p4 ph4):f2 ) ; -y
DELTA
(center (p2 ph4):f1 (p4 ph4):f2 ) ; -y
DELTA
(center (p2 ph3):f1 (p4 ph3):f2 ) ; -x
DELTA
(center (p2 ph4):f1 (p4 ph4):f2 ) ; -y
DELTA
(center (p2 ph3):f1 (p4 ph3):f2 ) ; -x
DELTA1
#else
  d2
#endif /* CPMG1 */

  p3:f2 ph13
  d0
  p2 ph12
  d0
  p3:f2 ph14

#ifdef CPMG2
; phases: x y x y  y x y x  -x -y -x -y  -y -x -y -x
;         1 2 1 2  2 1 2 1  3  4  3  4   4  3  4  3
DELTA1
(center (p2 ph1):f1 (p4 ph1):f2 ) ; x
DELTA
(center (p2 ph2):f1 (p4 ph2):f2 ) ; y
DELTA
(center (p2 ph1):f1 (p4 ph1):f2 ) ; x
DELTA
(center (p2 ph2):f1 (p4 ph2):f2 ) ; y
DELTA
(center (p2 ph2):f1 (p4 ph2):f2 ) ; y
DELTA
(center (p2 ph1):f1 (p4 ph1):f2 ) ; x
DELTA
(center (p2 ph2):f1 (p4 ph2):f2 ) ; y
DELTA
(center (p2 ph1):f1 (p4 ph1):f2 ) ; x
DELTA
(center (p2 ph3):f1 (p4 ph3):f2 ) ; -x
DELTA
(center (p2 ph4):f1 (p4 ph4):f2 ) ; -y
DELTA
(center (p2 ph3):f1 (p4 ph3):f2 ) ; -x
DELTA
(center (p2 ph4):f1 (p4 ph4):f2 ) ; -y
DELTA
(center (p2 ph4):f1 (p4 ph4):f2 ) ; -y
DELTA
(center (p2 ph3):f1 (p4 ph3):f2 ) ; -x
DELTA
(center (p2 ph4):f1 (p4 ph4):f2 ) ; -y
DELTA
(center (p2 ph3):f1 (p4 ph3):f2 ) ; -x
DELTA1 pl12:f2
#else
  d2 pl12:f2
#endif /* CPMG2 */

  go=2 ph31 cpd2:f2
  d1 do:f2 mc #0 to 2 F1PH(calph(ph13, +90), caldel(d0, +in0))
exit

ph1=0
ph2=1
ph3=2
ph4=3
ph12=0 0 0 0 1 1 1 1 2 2 2 2 3 3 3 3
ph13=0 2
ph14=0 0 2 2
ph31=0 2 2 0 2 0 0 2

;pl1 : f1 channel - power level for pulse (default)
;pl2 : f2 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
;d0 : incremented delay (2D)                  [3 usec]
;d1 : relaxation delay; 1-5 * T1
;d2 : 1/(2J)XH
;d11: delay for disk I/O                             [30 msec]
;d13: short delay                                    [4 usec]
;cnst2: = J(XH)
;inf1: 1/SW(X) = 2 * DW(X)
;in0: 1/(2 * SW(X)) = DW(X)
;nd0: 2
;ns: 16 * n
;ds: 16
;td1: number of experiments
;FnMODE: States-TPPI, TPPI, States or QSEQ
;cpd2: decoupling according to sequence defined by cpdprg2
;pcpd2: f2 channel - 90 degree pulse for decoupling sequence

;$Id: hmqcph,v 1.6 2012/01/31 17:49:23 ber Exp $

error: pathspec 'cpmghmqc.cw' did not match any file(s) known to git


add hsqcfpf3gpphwgia.cw

add hsqcfpf3gpphwgia.cw

;Modified to use half-dwell initial sampling delay by default (May 2013)
;
;With in-phase/anti-phase element, JK, July 2012
;Crushing equm 15N magnetisation
;
;Without refocusing for 0,0 phase correction
;Option for either (90,-180) or (180,-360) phase correction
;Option for carbon decoupling
;Assumes p8 > p2

;With gradients during t1 to keep water along z
;With separate shape/power level for second water pulse in WATERGATE (flip-back)
;Renamed: hsqcfpf3gpphwg.3 --> hsqcfpf3gpphwg.3.jk (19/1/12)
;
;hsqcfpf3gpphwg
;avance-version (07/06/20)
;HSQC
;2D H-1/X correlation via double inept transfer
;phase sensitive
;with decoupling during acquisition
;using f3 - channel
;using flip-back pulse
;water suppression using watergate sequence
;similar to fhsqc
;(use parameterset )
;
;G. Bodenhausen & D.J. Ruben, Chem. Phys. Lett. 69, 185 (1980)
;M. Piotto, V. Saudek & V. Sklenar, J. Biomol. NMR 2, 661 - 666 (1992)
;V. Sklenar, M. Piotto, R. Leppik & V. Saudek, J. Magn. Reson.,
;   Series A 102, 241 -245 (1993)
;S. Mori, C. Abeygunawardana, M. O'Neil-Johnson & P.C.M. van Zijl,
;   J. Magn. Reson. B 108, 94-98 (1995)
;
;$CLASS=HighRes
;$DIM=2D
;$TYPE=
;$SUBTYPE=
;$COMMENT=

prosol relations=<triple>

#include <Avance.incl>
#include <Delay.incl>
#include <Grad.incl>

"p2=p1*2"
"p22=p21*2"
"d11=30m"
"d12=20u"
"d26=1s/(cnst4*4)"

"in0=inf1/4"

"DELTA1=d26-p16-d16"
"DELTA2=d26-p19-d16-p11-12u"
"DELTA5=d26-p19-d16-p11-12u-de+0.63662*p1"

"DELTA3=d26/2-p19-d16-10u"
"DELTA4=d26-p19-d16-10u"

# ifdef SINGLEDWELL
    "d0=in0-0.5*(10u+0.63622*p21)"
# else
    "d0=in0/2-0.5*(10u+0.63622*p21)"
# endif /*SINGLEDWELL*/

"l0=1"

1 ze
  d11 pl16:f3
2 d11 do:f3

# ifdef LABEL_CN
  if "4*d0-24u > p8"
  {
   d12
   "d60=d0-0.25*p8"
  }
  d12 pl0:f2
# endif /*LABEL_CN*/

  d1

3 d12 pl1:f1 pl3:f3
  50u UNBLKGRAD
  (p21 ph1):f3
  p16:gp1
  d16
  (p21 ph2):f3
  p16:gp1*0.7
  d16*2

  (p1 ph1)
  p16:gp2
  d16
  DELTA1
  (center (p2 ph2) (p22 ph6):f3 )
  DELTA1
  p16:gp2
  d16
  (p1 ph2)

  4u pl0:f1
  (p11:sp11 ph8:r):f1	; flipback(-x), -y -> +z
  4u
  p16:gp3
  d16 pl1:f1

; in-phase/anti-phase element

  if "l0 %2 == 1"      ; in-phase (refocusing)
    {
    (p21 ph10):f3
    d26*0.5
    (p2 ph5):f1
    10u
    DELTA3
    p19:gp4
    d16
    (p22 ph1):f3
    10u
    p19:gp4
    d16
    DELTA3
    (p2 ph5):f1
    d26*0.5
    (p21 ph10):f3
    }
  else                  ; anti-phase (evolving)
    {
    (p21 ph10):f3
    DELTA4
    10u
    p19:gp4
    d16
    (p2 ph5):f1
    2u
    (p22 ph1):f3
    10u
    p19:gp4
    d16
    DELTA4
    (p2 ph5):f1
    2u
    (p21 ph11):f3
    }

; end of IPAP element

  10u
  p16:gp5
  d16

# ifdef LABEL_CN

  if "4*d0-24u < p8"
  {
   (p21 ph3):f3
   2u
   d0 gron0
   d0 gron0*-1
   8u groff
   2u
   d0 gron0
   d0 gron0*-1
   8u groff
   (p21 ph4):f3
  }
  else
  {
  (p21 ph3):f3
   2u
   d60 gron0
   d60 gron0*-1
   8u groff
   (p8:sp13 ph1):f2
   2u
   d60 gron0
   d60 gron0*-1
   8u groff
   (p21 ph4):f3
   }

# else

  (p21 ph3):f3
  2u
  d0 gron0
  d0 gron0*-1
  8u groff
  2u
  d0 gron0
  d0 gron0*-1
  8u groff
  (p21 ph4):f3

# endif /*LABEL_CN*/

  4u
  p16:gp6
  d16 pl0:f1
  (p11:sp1 ph7:r):f1	; flipdown(-x), z -> y
  4u
  4u pl1:f1

  (p1 ph1)
  4u
  p19:gp7
  d16
  DELTA2 pl0:f1
  (p11:sp1 ph7:r):f1	; flipdown(-x), z -> y
  4u
  4u pl1:f1
  (center (p2 ph1) (p22 ph1):f3 )
  4u pl0:f1
  (p11:sp11 ph9:r):f1	; flipback(-x), -y -> z
  4u
  p19:gp7
  d16
  DELTA5 pl16:f3
  4u BLKGRAD

  go=2 ph31 cpd3:f3
  d11 do:f3 mc #0 to 2
	F1I(iu0, 2)
	F1PH(ip3 & ip6, id0)
exit

ph1=0
ph2=1
ph3=0 2
ph4=0 0 2 2
ph5=0 0 0 0 2 2 2 2
ph6=0
ph7=2
ph8=2
ph9=2
ph10=0
ph11=1
ph31=0 2 2 0

;pl0 : 120dB
;pl1 : f1 channel - power level for pulse (default)
;pl3 : f3 channel - power level for pulse (default)
;pl16: f3 channel - power level for CPD/BB decoupling
;sp1: f1 channel - shaped pulse  90 degree (flip-down)
;sp11: f1 channel - shaped pulse  90 degree (flip-back)
;sp13: f2 channel - shaped pulse 180 degree (adiabatic)
;p1 : f1 channel -  90 degree high power pulse
;p2 : f1 channel - 180 degree high power pulse
;p8 : f2 channel - 180 degree shaped pulse for inversion (adiabatic)
;p11: f1 channel -  90 degree shaped pulse
;p16: homospoil/gradient pulse
;p19: second homospoil/gradient pulse
;p21: f3 channel -  90 degree high power pulse
;p22: f3 channel - 180 degree high power pulse
;d0 : incremented delay (2D)                         [3 usec]
;d1 : relaxation delay; 1-5 * T1
;d11: delay for disk I/O                             [30 msec]
;d12: delay for power switching                      [20 usec]
;d16: delay for homospoil/gradient recovery
;d26 : 1/(4J)YH
;cnst4: = J(YH)
;inf1: 1/SW(X) = 2 * DW(X)
;in0: 1/(2 * SW(X)) = DW(X)
;nd0: 2
;NS: 4 * n
;DS: 16
;td1: number of experiments
;FnMODE: States-TPPI, TPPI, States or QSEQ
;cpd3: decoupling according to sequence defined by cpdprg3
;pcpd3: f3 channel - 90 degree pulse for decoupling sequence

;for z-only gradients:
;gpz0: 1-2%
;gpz1: 47%
;gpz2: 13%
;gpz3: 31%
;gpz4: 17%
;gpz5: 41%
;gpz6: 47%
;gpz7: 53%

;use gradient files:
;gpnam1: SMSQ10.100
;gpnam2: SMSQ10.100
;gpnam3: SMSQ10.100
;gpnam4: SMSQ10.100
;gpnam5: SMSQ10.100
;gpnam6: SMSQ10.100
;gpnam7: SMSQ10.100

                                          ;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: hsqcfpf3gpphwg,v 1.6.2.1 2007/07/04 13:41:19 ber Exp $

error: pathspec 'hsqcfpf3gpphwgia.cw' did not match any file(s) known to git


adding selope sequence

adding selope sequence

;SELOPE_2D.js
;2D 1H-1H correlation experiment using selective excitation and J-tranfer
;J. Schlagnitweit, E. Steiner, H. Karlsson, K. Petzold
;2017

prosol relations=<triple>

#include <Avance.incl>
#include <Grad.incl>
#include <Delay.incl>

"p2=p1*2"
"d12=20u"

;"spoff4=bf1*(cnst21/1000000)-o1"
"spoff4=0"
"cnst28=0"

"TAU=de+p1*2/3.1416+50u"
"acqt0=0"
baseopt_echo

"d0=3u"
"in0=inf1"

1 ze
2 30m

  d1 fq=cnst28:f1  ; on-resonance on signals of interest
  50u ;UNBLKGRAD

;  1u
;  p16:gp5
;  d16
; 1u pl0:f1
; (p13:sp4 ph23):f1 ; 1u pl1:f1
; p1 ph10
; 1u
; p16:gp3
; d16 pl0:f1

(p13:sp4 ph9):f1

d0

d5 pl1:f1  ; INEPT
p2 ph0
d5
p1 ph12 ; y
d5
p2 ph0
d5

; excitation sculpting
1u fq=cnst29(bf ppm):f1 ; switch to H2O
50u UNBLKGRAD
p16:gp1
d16 pl0:f1
(p12:sp1 ph2:r):f1
4u
d12 pl1:f1

p2 ph3

4u
p16:gp1
d16
TAU
p16:gp2
d16 pl0:f1
(p12:sp1 ph4:r):f1
4u
d12 pl1:f1

p2 ph5

4u fq=cnst28:f1  ; back to o1
p16:gp2
d16 BLKGRAD

go=2 ph31
;30m mc #0 to 2 F1PH(calph(ph23, +90) & calph(ph10, +90) &calph(ph11, +90) &calph(ph21, +90) &calph(ph22, +90) &calph(ph9, +90), caldel(d0, +in0))
  30m mc #0 to 2 F1PH(calph(ph9, +90), caldel(d0, +in0))
  4u BLKGRAD

exit

ph0=0
ph1=0 0 0 0 2 2 2 2
;ph23=0 0 0 0 0 0 0 0 2 2 2 2 2 2 2 2
ph2=0 1
ph3=2 3
ph4=0 0 1 1
ph5=2 2 3 3
ph9=0 0 0 0 2 2 2 2
ph12=3
ph31=0 2 2 0 2 0 0 2 ;2 0 0 2 0 2 2 0

;pl0 : 0W
;pl1 : f1 channel - power level for pulse (default)
;sp1 : f1 channel - shaped pulse 180 degree (ex. sculpting)
;sp4 : f1 channel - 90 sel pulse power level
;p1 : f1 channel - 90 degree high power pulse
;p2 : f1 channel - 180 degree high power pulse
;p12: f1 channel - 180 degree shaped pulse for ex. sculpting (Squa100.1000)
;p13: f1 channel - 90 selective pulse (e.g. H8/H6 region) (Eburp2.1000)
;p16: homospoil/gradient pulse
;d1 : relaxation delay; 1-5 * T1
;d12: delay for power switching
;d16: delay for homospoil/gradient recovery
;d5: INEPT delay ~25ms, use 1/4J
;ns: 8 * n, total number of scans: NS * TD0
;ds: 4
;o1p: on-resonance for selective excitation
;cnst29: chem. shift [ppm] of water signal

;for z-only gradients:
;gpz1: 31%
;gpz2: 11%
;gpz3: 49%

error: pathspec 'selope2d.cw' did not match any file(s) known to git


prep for nuws 3d

prep for nuws 3d

;b_hncocacbgp3d.2
;avance-version (15/03/12)
;best-HN(CO)CACB
;3D sequence with
;   inverse correlation for triple resonance using multiple
;      inept transfer steps
;
;      F1(H) -> F3(N) -> F2(C=O) -> F2(Ca -> Cb,t1)
;            -> F2(C=O) -> F3(N,t2) -> F1(H,t3)
;
;on/off resonance Ca and C=O pulses using shaped pulse
;using shaped pulses for inversion and refocussing on f3
;phase sensitive (t1)
;phase sensitive using Echo/Antiecho (t2)
;using semi constant time in t2
;(use parameterset B_HNCOCACBGP3D)
;
;P. Schanda, H. v. Melckebeke & B. Brutscher,
;   J. Am. Chem. Soc. 128, 9042-9043 (2006)
;E. Lescop, P. Schanda & B. Brutscher,
;   J. Magn. Reson.  187 163-169 (2007)
;(S. Grzesiek & A. Bax, J. Magn. Reson. 96, 432 - 440 (1992))
;(J. Schleucher, M. Sattler & C. Griesinger,
;   Angew. Chem. Int. Ed. 32, 1489-1491 (1993))
;(L.E. Kay, G.Y. Xu & T. Yamazaki, J. Magn. Reson. A109,
;   129-133 (1994))
;
;$CLASS=HighRes
;$DIM=3D
;$TYPE=
;$SUBTYPE=
;$COMMENT=

prosol relations=<triple>

#include <Avance.incl>
#include <Grad.incl>
#include <Delay.incl>

"d11=30m"

"d22=4.5m"
"d23=12m"
"d26=2.7m"

#   ifdef LABEL_CB
"d28=7.2m"
#   else
"d28=3.6m"
#   endif /*LABEL_CB*/

"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"
"d10=3u"
"d29=3u"
"d30=d23-p43-4u-p21*4/PI"

"in0=inf1/2"
"in10=inf2/2"

"FACTOR2=d30*10000000*2/td2"
"INCR2=FACTOR2/10000000"

"if ( INCR2 > in10 ) { in30 = in10; } else { in30 = INCR2; }"
"if ( INCR2 > in10 ) { in29 = 0; } else { in29=in10-INCR2; }"

"TAU=larger(p14,p44)"

"DELTA=d0*2+larger(TAU,p56)-TAU"
"DELTA1=d26-p29-d16-p41*cnst41-larger(p42,p56)/2"
"DELTA2=d23-d26-p44-p16-d16-p14-d29"
"DELTA3=d26-p19-d16-p42/2"
"DELTA4=d26-p29-d16-p43*cnst43-larger(p42,p56)/2"
"DELTA5=p16+d16+de+8u"
"DELTA6=d23-larger(p42,p57)/2"
"DELTA7=d23-larger(p42,p57)/2-p44-d26"
"DELTA8=d26-p14-d10"
"DELTA9=d22-p14-4u"

"spoff2=0"
"spoff3=0"
"spoff5=bf2*((cnst22-cnst21)/1000000)"
"spoff7=bf2*((cnst21-cnst23)/1000000)"
"spoff8=0"

"spoff25=bf1*(cnst54/1000000)-o1"
"spoff26=bf1*(cnst54/1000000)-o1"
"spoff27=bf1*(cnst54/1000000)-o1"
"spoff28=bf1*(cnst54/1000000)-o1"
"spoff29=bf1*(cnst54/1000000)-o1"
"spoff30=0"

aqseq 321

"acqt0=0"
baseopt_echo

1 d11 ze
  d11 pl26:f3
2 d11 do:f3
3 d1 fq=cnst21(bf ppm):f2
  50u UNBLKGRAD

  (p41:sp25 ph1)
  p29:gp3
  d16
  DELTA1
  (center (p42:sp26 ph1) (p56:sp39 ph1):f3 )
  DELTA1
  p29:gp3
  d16
  (p41:sp27 ph2):f1

  p16:gp4
  d16 pl3:f3

  (p21 ph1):f3
  DELTA6
  (center (p14:sp3 ph1):f2 (p57:sp40 ph1):f3 )
  DELTA7
  (p44:sp30 ph1)
  d26 pl3:f3
  (p21 ph1):f3
  (p44:sp30 ph1)

  p16:gp5
  d16

  (p13:sp2 ph3):f2
  4u
  (p14:sp5 ph1):f2
  DELTA9
  (p14:sp3 ph1):f2
  4u
  (p14:sp5 ph1):f2
  DELTA9
  (p13:sp8 ph2):f2

  4u
  30u fq=cnst23(bf ppm):f2

  (p13:sp2 ph4):f2
  d28
  (p14:sp3 ph1):f2
  d28
  (p13:sp8 ph2):f2
  d0
  (center (p44:sp30 ph1) (p14:sp7 ph1):f2 (p56:sp39 ph7):f3 )
  d0
  4u
  (p14:sp3 ph1):f2
  DELTA
  (center (p44:sp30 ph1) (p14:sp7 ph1):f2 )
  4u
  (p13:sp2 ph9):f2
  d28
  (p14:sp3 ph1):f2
  d28
  (p13:sp8 ph10):f2

  4u
  30u fq=cnst21(bf ppm):f2

  (p13:sp2 ph2):f2
  DELTA9
  (p14:sp5 ph1):f2
  4u
  (p14:sp3 ph1):f2
  DELTA9
  (p14:sp5 ph1):f2
  4u
  (p13:sp8 ph1):f2

  p16:gp6
  d16 pl3:f3

  (p44:sp30 ph1)
  (p21 ph8):f3
  2u
  (p56:sp39 ph1):f3
  d10
  (p14:sp5 ph1):f2
  DELTA8
  (p44:sp30 ph1)
  DELTA2
  p16:gp1*EA
  d16
  (p14:sp3 ph1):f2
  d29
  (p56:sp39 ph7):f3
  d30
  2u pl3:f3
  (p43:sp28 ph1)
  (p21 ph5):f3
  p19:gp7
  d16
  DELTA3
  (center (p42:sp26 ph1) (p57:sp40 ph1):f3 )
  DELTA3
  p19:gp7
  d16 pl3:f3
  (p21 ph6):f3

  (p43:sp29 ph2)
  p29:gp8
  d16
  DELTA4
  (center (p42:sp26 ph1) (p56:sp39 ph1):f3 )
  DELTA4
  p29:gp8
  d16
  (p43:sp28 ph1)
  DELTA5
  (p42:sp26 ph1)
  4u
  p16:gp2
  d16 pl26:f3
  4u BLKGRAD
  go=2 ph31 cpd3:f3
  d11 do:f3 mc #0 to 2
     F1PH(calph(ph9, -90) & calph(ph10, -90), caldel(d0, +in0) & calph(ph9, +180))
     F2EA(calgrad(EA) & calph(ph6, +180), caldel(d10, +in10) & caldel(d29, +in29) & caldel(d30, -in30) & calph(ph8, +180) & calph(ph31, +180))
  TAU
exit

ph1=0
ph2=1
ph3=0 0 0 0 0 0 0 0 2 2 2 2 2 2 2 2
ph4=0
ph5=0 0 2 2
ph6=1 1 3 3
ph7=0 0 0 0 0 0 0 0 2 2 2 2 2 2 2 2
ph8=0
ph9=3 1
ph10=0 2 0 2 2 0 2 0
ph31=0 2 2 0 2 0 0 2 2 0 0 2 0 2 2 0

;pl3 : f3 channel - power level for pulse (default)
;pl26: f3 channel - power level for CPD/BB low power decoupling
;sp2: f2 channel - shaped pulse  90 degree  (on resonance)
;sp3: f2 channel - shaped pulse 180 degree  (on resonance)
;sp5: f2 channel - shaped pulse 180 degree  (Ca off resonance)
;sp7: f2 channel - shaped pulse 180 degree  (C=O off resonance)
;sp8: f2 channel - shaped pulse  90 degree  (on resonance)
;                  for time reversed pulse
;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
;sp30: f1 channel - shaped pulse 180 degree (Bip720,50,20.1)
;sp39: f3 channel - shaped pulse 180 degree (Bip720,50,20.1)
;sp40: f3 channel - shaped pulse 180 degree (Reburp.1000)
;p13: f2 channel -  90 degree shaped pulse
;p14: f2 channel - 180 degree shaped pulse
;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)
;p44: f1 channel - 180 degree shaped pulse for refocussing
;                      Bip720,50,20.1            (200us 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)
;d0 : incremented delay (F1 in 3D)                     [3 usec]
;d1 : relaxation delay; 1-5 * T1
;d10: incremented delay (F2 in 3D)                     [3 usec]
;d11: delay for disk I/O                               [30 msec]
;d16: delay for homospoil/gradient recovery
;d22: 1/(4J(COCa)                                      [4.5 msec]
;d23: 1/(4J(NCO)                                       [12 msec]
;d26: 1/(4J(NH)                                        [2.7 msec]
;d28: 1/(4J(CaCb)                                      [3.6 msec or 7.2 msec]
;d29: incremented delay (F2 in 3D)                     [3 usec]
;d30: decremented delay (F2 in 3D) = d23-p43-4u-p21*4/PI
;cnst21: CO chemical shift (offset, in ppm)
;cnst22: Calpha chemical shift (offset, in ppm)
;cnst23: Caliphatic chemical shift (offset, in 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: 0.5
;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)
;o2p: Caliphatic chemical shift (cnst23)
;inf1: 1/SW(Cali) = 2 * DW(Cali)
;inf2: 1/SW(N) = 2 * DW(N)
;in0: 1/(2 * SW(Cali)) =  DW(Cali)
;nd0: 2
;in10: 1/(2 * SW(N)) = DW(N)
;nd10: 2
;in29: = (1 - k2) * in10
;in30: = k2 * in10
;ns: 8 * n
;ds: >= 16
;aq: <= 50 msec
;td1: number of experiments in F1
;td2: number of experiments in F2
;FnMODE: States-TPPI (or TPPI) in F1
;FnMODE: echo-antiecho in F2
;cpd3: decoupling according to sequence defined by cpdprg3: garp4.p62
;pcpd3: f3 channel - 90 degree pulse for decoupling sequence

;for z-only gradients:
;gpz1: 80%
;gpz2: 8.1%
;gpz3: 11%
;gpz4: 70%
;gpz5: 40%
;gpz6: 75%
;gpz7: 29%
;gpz8: 17%

;use gradient files:
;gpnam1: SMSQ10.100
;gpnam2: SMSQ10.100
;gpnam3: SMSQ10.32
;gpnam4: SMSQ10.100
;gpnam5: SMSQ10.100
;gpnam6: SMSQ10.100
;gpnam7: SMSQ10.50
;gpnam8: SMSQ10.32

                                          ;preprocessor-flags-start
;LABEL_CB: for Cb only start experiment with
;             option -DLABEL_CB (eda: ZGOPTNS)
;CALC_SP: for calculation of all bandselective Proton pulses based on cnst54 and cnst55
;             option -DCALC_SP (eda: ZGOPTNS)
                                          ;preprocessor-flags-end

;$Id: b_hncocacbgp3d.2,v 1.1.2.2 2015/03/12 17:07:07 ber Exp $

error: pathspec 'b_hncocacbgp3d.2.nuws.cw' did not match any file(s) known to git


sfhmqcnoesysfhmqcgpph_cch.3d.cw tested OK

;4D HCCH SFHMQC-NOESY-SFHMQC
;for methyl-methyl NOES
;Option for NUS using Topspin 3
;derived from SOFAST 4D experiment
;Chris W, Aug 2018

;F1(H) -> F2(C[mq],t1) ---NOE--> F1(H) -> F2(C[mq],t2) -> F1(H,t3)
;
;Indirect evolution order is t2, t1 (13Cdir, 13Cnoe)
;Uses half-dwell first-point delay by default in all indirect dims
;Option for off-res presat
;Options for 2D planes in each 13C dim
;  (set both to get 1D or 2D HH plane with no 13C phase evolution)
;Removal of 13C equilibrium magnetisation
;Delays adjusted for zero first-order phase correction in acqusition dim

;$CLASS=HighRes
;$DIM=4D
;$TYPE=
;$SUBTYPE=
;$COMMENT=

#include <Avance.incl>
#include <Grad.incl>
#include <Delay.incl>

"p2=p1*2"
"p4=p3*2"
"d2=1s/(cnst2*2)"
"d11=45m" ; for disk access

;------------options for first (in transfer pathway) 13C dim (F1)
"in0=inf1"		; first 13C dim
"d0=in0/2-p3*4/3.1415"

;------------options for second (in transfer pathway) 13C dim (F2)
"in10=inf2"		; second 13C dim
"d10=in10/2-p3*4/3.1415"

; place pulses on-resonance
;"spoff23=bf1*(cnst19/1000000)-o1"
;"spoff24=bf1*(cnst19/1000000)-o1"
;"spoff25=bf1*(cnst19/1000000)-o1"

"TAU=d8-p16*2-d16*2-p3-8u"  ; noe mixing time

; delays for first SFHMQC
"DELTA1=d2-p41*cnst39-4u-p16-d16"

; delays for second SFHMQC
"DELTA2=d2-p16-d16-p39*cnst39"
"DELTA3=p39*cnst39-de-4u"
"acqt0=de"

;aqseq 4321	; for info only

1 ze
  d11 pl12:f2
  4u BLKGRAD
2 d11 do:f2
  d1 pl2:f2
  50u UNBLKGRAD

;-------------------------kill equm 13C magnetisation

  (p3 ph1):f2
  4u
  p16:gp1
  d16*2

;-------------------------start first 13C HMQC element

  (p41:sp25 ph11):f1
  4u
  p16:gp2
  d16

  ; 13C F1 evolution (MQ)
  (center (p40:sp24 ph2):f1 (DELTA1 p3 ph12 d0 p3 ph1 DELTA1):f2 )

  4u
  p16:gp2
  d16
  (p41:sp25 ph1):f1

;------------------------start NOE period
  4u
  p16:gp3*0.71
  d16
  (p3 ph1):f2
  4u
  p16:gp3
  d16

  TAU

;------------------------start second 13C HMQC element (120o excitation)
  (p39:sp23 ph1):f1
  p16:gp4
  d16

  (center (p40:sp24 ph2):f1 (DELTA2 p3 ph13 d10 p3 ph1 DELTA2):f2 )

  DELTA3
  p16:gp4
  d16 pl12:f2
  4u BLKGRAD
  go=2 ph31 cpd2:f2

  d11 do:f2 mc #0 to 2
    F2PH(ip13, id10)
	F1PH(rp13 & rd10 & ip12, id0)
  4u BLKGRAD

exit

ph1= 0
ph2= 1
ph11=0 0 0 0 2 2 2 2
ph12=0 2
ph13=0 0 2 2
ph31=0 2 2 0 2 0 0 2

;pl1 : f1 channel - power level for pulse (default)
;pl2 : f2 channel - power level for pulse (default)
;pl3 : f3 channel - power level for pulse (default)
;pl9 : f1 channel - power level for presaturation
;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
;p16: homospoil/gradient pulse                       [1 msec]
;p19: second gradient pulse                          [250 usec]
;p22: f3 channel - 180 degree high power pulse
;p28: f1 channel - trim pulse                        [1 msec]
;d0 : incremented delay (4D)
;d10: incremented delay (4D)
;d20: decremented delay (4D)
;d28: incremented delay (4D)
;d30: incremented delay (4D)
;d1 : relaxation delay; 1-5 * T1
;d2 : 1/(2J)CH
;d8 : mixing time
;d11: delay for disk I/O                             [45 msec]
;d12: delay for power switching                      [20 usec]
;d13: short delay                                    [4 usec]
;d16: delay for homospoil/gradient recovery
;cnst2: = J(CH)
;cnst21: frequency in Hz for off-res presat
;inf1: 1/SW(H)
;inf2: 1/SW(C) = 2 * DW(C)
;inf3: 1/SW(C) = 2 * DW(C)
;in0: 1/(2 * SW(C)) = DW(C)
;in10: 1/(2 * SW(C)) = DW(C)
;in30: 1/(2 * SW(H)) = DW(H)
;nd0: 2
;nd10: 2
;NS: 4 * n
;DS: 16
;td1: number of experiments in F1
;td2: number of experiments in F2
;FnMODE: States-TPPI (or States) in F1
;FnMODE: States-TPPI (or States) in F2
;cpd2: decoupling according to sequence defined by cpdprg2
;pcpd2: f2 channel - 90 degree pulse for decoupling sequence
;p39: f1 channel - 120 degree shaped pulse for excitation
;                      Pc9_4_120.1000 (120o)
;p40: f1 channel - 180 degree shaped pulse for refocussing
;                      Rsnob.1000  /  Reburp
;p41: f1 channel - 90 degree shaped pulse for excitation
;                      Pc9_4_90.1000
;cnst39: compensation of chemical shift evolution during p39
;           Pc9_4_120.1000: 0.529

;for z-only gradients:
;gpz1: 31%
;gpz2: 29%
;gpz3: 23%
;gpz4: 13%
;gpz5: 43%
;gpz6: 19%

;use gradient files:
;gpnam1: SMSQ10.100
;gpnam2: SINE.50
;gpnam3: SINE.100
;gpnam4: SINE.100
;gpnam5: SINE.50
;gpnam6: SINE.100

                                          ;preprocessor-flags-start
;NUS: for non-uniform sampling (Topspin 3)
                                          ;preprocessor-flags-end

error: pathspec 'sfhmqcnoesysfhmqcgpph_cch.3d.cw' did not match any file(s) known to git


custom widget description for qt designer

error: pathspec 'copasi/UI/Custom-Widgets.cw' did not match any file(s) known to git


adding and tested hmqcgpphpr.kinetics.cw

;pseudo-3D
;
; Dec 2016: use baseopt
;
; Jun 2013: added option for Ernst angle excitation
;
; Apr 2013: modified to use half-dwell first-point delay by default
;	    Added option for off-res presat
;
; Option for first row
;
; Removal of 13C equilibrium magnetisation (for methyl TROSY)
; Addition of clean-up gradient-pair
; Delays adjusted for zero first-order phase correction
; With options for 15N decoupling and 90,-180 or 180,-360 phase corr.
;
;hmqcphpr
;avance-version (07/04/04)
;HMQC
;2D H-1/X correlation via heteronuclear zero and double quantum
;   coherence
;phase sensitive
;with decoupling during acquisition
;
;A. Bax, R.H. Griffey & B.L. Hawkins, J. Magn. Reson. 55, 301 (1983)
;
;$CLASS=HighRes
;$DIM=2D
;$TYPE=
;$SUBTYPE=
;$COMMENT=

#include <Avance.incl>
#include <Grad.incl>
#include <Delay.incl>

"p2=p1*2"
"d2=1s/(cnst2*2)"
"d11=30m"
"d12=20u"
"d13=4u"

"in0=inf2/2"

# ifndef ONE_D

#   ifdef LABEL_CN
    "p22=p21*2"
#   ifdef SINGLEDWELL
    "d0=in0-0.63662*p3-larger(p1,p21)"
#   else
    "d0=in0/2-0.63662*p3-larger(p1,p21)"
#   endif /*SINGLEDWELL*/
#   else
#   ifdef SINGLEDWELL
    "d0=in0-0.63662*p3-p1"
#   else
    "d0=in0/2-0.63662*p3-p1"
#   endif /*SINGLEDWELL*/
#   endif /*LABEL_CN*/

# endif /*ONE_D*/

# ifdef ERNST
    "p0=p1*cnst31"
# endif /*ERNST*/

"DELTA1=d2-p16-d16"
"DELTA2=d2-p16-d16-d12-4u-de+0.6366*p1"
"acqt0=de"

aqseq 321

1 ze
  d11 pl12:f2
2 d11 do:f2
  4u BLKGRAD

# ifdef OFFRES_PRESAT
    30u fq=cnst21(bf hz):f1
# endif /*OFFRES_PRESAT*/

  d12 pl9:f1
  d1 cw:f1 ph29
  d13 do:f1
  d12 pl1:f1 pl2:f2
  30u fq=0:f1
  50u UNBLKGRAD
  (p3 ph1):f2
  d13
  p16:gp1
  d16*2

# ifdef ERNST
  (p0 ph1):f1
# else
  (p1 ph1):f1
# endif /*ERNST*/

  DELTA1
  p16:gp2
  d16

# ifdef ONE_D

    ( center (p3 ph3 0.1u p3 ph4):f2 (p2 ph5):f1 )

# else

  (p3 ph3):f2
  d0

#   ifdef LABEL_CN
  (center (p2 ph5):f1 (p22 ph2):f3 )
#   else
  (p2 ph5):f1
#   endif /*LABEL_CN*/

  d0
  (p3 ph4):f2

# endif /*ONE_D*/

  d12 pl12:f2
  p16:gp2
  d16
  4u BLKGRAD
  DELTA2
  go=2 ph31 cpd2:f2
  d11 do:f2 mc #0 to 2
     F2PH(ip3 & ip29, id0)
     F1QF(rp3 & rp29, rd0)

  4u BLKGRAD
exit

ph1=0
ph2=0
ph3=0 2
ph4=0 0 2 2
ph5=0 0 0 0 1 1 1 1
ph29=0

# ifdef FILTERED
ph31=0 0 0 0 2 2 2 2
# else
ph31=0 2 2 0 2 0 0 2
# endif /*FILTERED*/

;pl1 : f1 channel - power level for pulse (default)
;pl2 : f2 channel - power level for pulse (default)
;pl3 : f3 channel - power level for pulse (default)
;pl9 : f1 channel - power level for presaturation
;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
;p16: homospoil/gradient pulse
;p22 : f3 channel - 180 degree high power pulse
;d0 : incremented delay (2D)                         [3 usec]
;d1 : relaxation delay; 1-5 * T1
;d2 : 1/(2J)CH
;d11: delay for disk I/O                             [30 msec]
;d12: delay for power switching                      [20 usec]
;d13: short delay                                    [4 usec]
;d16: delay for homospoil/gradient recovery
;cnst2: = J(CH)
;cnst21: frequency in Hz for off-res presat
;inf1: 1/SW(X) = 2 * DW(X)
;in0: 1/(2 * SW(X)) = DW(X)
;nd0: 2
;NS: 4 * n
;DS: 16
;td1: number of experiments
;FnMODE: States-TPPI, TPPI, States or QSEQ
;cpd2: decoupling according to sequence defined by cpdprg2
;pcpd2: f2 channel - 90 degree pulse for decoupling sequence

;use gradient ratio:    gp 1 : gp 2
;                         31 :   7

;for z-only gradients:
;gpz1: 31%
;gpz2: 7%

;use gradient files:
;gpnam1: SMSQ10.100
;gpnam2: SMSQ10.100

                                          ;preprocessor-flags-start
;LABEL_CN: for C-13 and N-15 labeled samples start experiment with
;             option -DLABEL_CN (eda: ZGOPTNS)
;SINGLEDWELL: for initial sampling delay of one dwell-time with
;	    option -DSINGLEDWELL (eda: ZGOPTNS)
;OFFRES_PRESAT: for off-resonance presaturation, set cnst21=o1(water)
;	    option -DOFFRES_PRESAT (eda: ZGOPTNS)
                                          ;preprocessor-flags-end

;$Id: hmqcphpr,v 1.4 2007/04/11 13:34:30 ber Exp $

error: pathspec 'hmqcgpphpr.kinetics.cw' did not match any file(s) known to git


adding sfhmqcf2gpph.2.cw

adding sfhmqcf2gpph.2.cw

;methyl-SOFAST-HMQC with L2 filter
;Chris Waudby April 2020

#include <Avance.incl>
#include <Grad.incl>
#include <Delay.incl>

"p2=p1*2"
"p4=p3*2"
"d2=1s/(cnst2*2)"
"d11=30m"
"d12=20u"
"d13=4u"

"in0=inf1"
"in20=inf1*0.5"
"d0=in0/2"

define delay XI1
define delay XI2
"TAU=d1-d11-20u-d12-50u-p3-d13-p16-d16"
"DELTA1=d2-cnst39*p39-0.5*p40-p16-d16"
"DELTA2=d2-p16-d16-d12-4u-de"
"XI1=d2*0.25-p19-d19-p40"
"XI2=d2*0.25-p19-d19-0.5*p40-p3"
"d20=d2*0.25-p19-d19-p40+0.5*d0"

"spoff23=bf1*(cnst19/1000000)-o1"
"spoff24=bf1*(cnst19/1000000)-o1"

"acqt0=de"
baseopt_echo

1 ze
  vdmin
  d11 pl12:f2
2 d11 do:f2
  ; relaxation period
  ;"TAU=d1-d11-d12-50u-p3-d13-p16-d16"
  TAU
  d12 pl1:f1 pl2:f2
  50u UNBLKGRAD

  (p3 ph1):f2    ; crush eq'm 13C magnetisation
  d13
  p16:gp1
  d16

  ; start main sequence
  (p39:sp23 ph10):f1
  p16:gp2
  d16
  DELTA1

  (center (p40:sp24 ph1):f1 (p3 ph11):f2 )
  p19:gp3
  d19
  XI1
  (center (p40:sp24 ph1):f1 (p4 ph1):f2 )
  p19:gp3
  d19
  (lalign (d20 p40:sp24 ph1):f1 (XI2 p3 ph12 d0 p3 ph13 DELTA2):f2 )
  p16:gp2
  d16
  d12 pl12:f2
  4u BLKGRAD

  ; acquisition
  go=2 ph31 cpd2:f2
  d11 do:f2 mc #0 to 2
       F1PH(ip13, id0 & id20)

  4u do:f2
  4u BLKGRAD
exit

ph1= 0
ph2= 1
ph10=0
ph11=0 2
ph12=1 1 3 3
ph13=0 0 0 0 2 2 2 2
ph29=0
ph31=0 2 0 2 2 0 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)
;pl9 : f1 channel - power level for presaturation
;pl12: f2 channel - power level for CPD/BB decoupling
;sp23: f1 channel - shaped pulse 120 degree
;                   (Pc9_4_120.1000)
;sp24: f1 channel - shaped pulse 180 degree (Rsnob.1000)
;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
;p16: homospoil/gradient pulse
;p19: gradient pulse [100 usec]
;p22 : f3 channel - 180 degree high power pulse
;p39: f1 channel - 120 degree shaped pulse for excitation
;                      Pc9_4_120.1000 (120o)    (1328 usec at 800 MHz)
;p40: f1 channel - 180 degree shaped pulse for refocussing
;                      Rsnob.1000               (669 usec at 800 MHz)
;d0 : incremented delay (2D)                         [3 usec]
;d1 : relaxation delay; 1-5 * T1
;d2 : 1/(2J)CH
;d11: delay for disk I/O                             [30 msec]
;d12: delay for power switching                      [20 usec]
;d13: short delay                                    [4 usec]
;d16: delay for homospoil/gradient recovery          [200 usec]
;d19: short delay for gradient recovery [200 usec]
;cnst2: = J(CH)
;cnst19: H(Me) chemical shift (offset, in ppm) [0.5 ppm]
;cnst39: compensation of chemical shift evolution during p39
;           Pc9_4_120.1000: 0.529
;inf1: 1/SW(X) = 2 * DW(X)
;in0: 1/(2 * SW(X)) = DW(X)
;nd0: 2
;l0: number of repeats for entire experiment
;NS: 8 * n
;DS: 16
;td1: number of experiments
;FnMODE: States-TPPI, TPPI, States or QSEQ
;cpd2: decoupling according to sequence defined by cpdprg2
;pcpd2: f2 channel - 90 degree pulse for decoupling sequence

;for z-only gradients:
;gpz1: 31%
;gpz2: 11%
;gpz3: 40%

;use gradient files:
;gpnam1: SMSQ10.100
;gpnam2: SMSQ10.100
;gpnam3: SMSQ10.32

error: pathspec 'sfhmqcf2gpph.2.cw' did not match any file(s) known to git