;n15noefhsqc.fa
;3D 15N-NOESY-FHSQC, with optional C13 decoupling and SEDUCE-1 decoupling 
; This program uses the gp gradient syntax, and is CryoProbe safe.
;Talluri and Wagner, J. Magn. Reson. B 112, 200-205 (1996)
;Mori et al., J. Magn. Reson. B 108, 94-98 (1995)
;Bruker Avance/Xwin-nmr version
;Written up by F. Abildgaard, NMRFAM (abild@nmrfam.wisc.edu)
;
;  $Id: n15noefhsqc.fa,v 1.9 2004/07/30 20:05:52 abild Exp abild $
;
;  Disclaimer: This pulse program is provided "as is" for your
;  information. Support for the use of this pulse program is
;  provided to users of the National Magnetic Resonance Facility
;  at Madison (NMRFAM). Users of this pulse program employ it at
;  their own risk. Neither NMRFAM nor University of Wisconsin-Madison
;  are liable for any physical or other damage incurred during the
;  use of this pulse program.
;
;f1: 1H, f2: 15N, f3: 13C (channel assignments may be changed below)
;o1p: 4.7ppm
;o2p: 118ppm
;o3p:: 46ppm
;
;d1 relaxation delay=d1+0.1s
;p1 90 dgr H1 at pl1
;pl1: power level for p1 (H1)
;p2 90 dgr N15 at pl2
;pl2: power level for p2 (N15)
;p3 90 dgr C13 at pl3 
;pl3: power level for p3 (for 90 dgr C13 pulses)
;d21: 1/(2*dNu), dNu=(ChSh(NH)-ChSh(H2O))*bf1, 300us at 500MHz
;d8: mixing time
;
;N15 Waltz-16 decoupling:
;PCPD: 90 N15 pulse for waltz-16 decoupling
;pl12:  power level for N15 waltz-16 decoupling
;cpdprg: cpd program for N15 waltz-16 decoupling, waltz16
;
;C'  Compensated SEDUCE1 decoupling of C':
;PCPD: 90 shaped C13 pulse for compensated SEDUCE1 decoupling
;cpdprg: cpd program for C13 compensated SEDUCE1 decoupling, waltz16sp3 
;spnam3: seduce1c6 (or seduce1c5), shape file for C13 compensated SEDUCE1
;sp3: power level for C13 compensated SEDUCE1 decoupling
;spoffs3: 0
;
;H1 evolution:
;in10: SW(H1)=1/2*in10
;l6: complex points in H1 dimension
;cnst10: set to 0 (preferably) or 1 to make d10 the smallest possible
;   positive delay (use ASED to check).
;   Phase correction: add 45 dgr. to ph0 calculated from cnst10 (d10):
;      cnst10=0: ph0=90+45, ph1=-180
;      cnst10=1: ph0=270+45, ph1=-540 (w/o LP)
;
;N15 evolution:
;in0: SW(N15)=1/2*in0
;l4: complex points in N15 dimension
;cnst0: set to 0 (preferably) or 1 to make d0 the smallest possible
;   positive delay. cnst0=0 gives (90,-180) phase distortion in F2.
;   cnst0=1 gives (270,-540) phase distortion in F2 (use LP to correct)
;
;ns=8, 16, ..., ds=8, 16, ...
;
;Recommendations for gradients, three axis (single axis):
;gpx1:   5% (0%)
;gpy1:   5% (0%)
;gpz1:   5% (20%)
;gpz2:   6% (6%)
;gpx3:  54%, adjust for ma (0%)
;gpz3:  30% (55%)
;gpx4:  22% (0%)
;gpz4:   0% (22%)
;gpnam1: sine.50
;gpnam2: sine.100
;gpnam3: sine.100
;gpnam4: sine.100
;
;Define one or more of the following options to tailor this pulse program
; to your specific needs.
;
;#define ONE_D		; uncomment for 1D experiment
#define H1_EVOL 	; comment out for 2D w/o H1 evolution
#define N15_EVOL	; comment out for 2D w/o N15 evolution
#define C13_LABEL	; uncomment for C13 decoupling
#define SEDUCE		; uncomment for optional C' SEDUCE-1 decoupling
#define CRP		; uncomment for use on CryoProbe (no sim. N15,C13 pulses)
#define MESSERLE	; this may or may not improve solvent suppression
#define EXPTCORR	; uncomment if you want "expt" to report
			; the correct exp. time (works with XWIN-NMR 2.x)
;
;Define channel assignments:
#define H f1
#define N f2
#define C f3
;
;You shouldn't have to worry about anything beyond this point :-)
;
;Sanity checks
;
#ifdef ONE_D
#undef H1_EVOL
#undef N15_EVOL
#endif
#ifndef C13_LABEL
#undef SEDUCE
#endif
;
;
define delay TAU
define delay TAU1
define delay TAU3
define delay TAUM
define delay TAUW
define delay TAUW1
define delay CEN_HN1
define delay CEN_HC1
define pulse H1_90
define pulse H1_180
define pulse N15_90
define pulse N15_180
define pulse C13_90
define pulse C13_180
define pulse GRAD1
define pulse GRAD2
define pulse GRAD3
define pulse GRAD4

"d11=100m"                      ;disk i/o
"d13=5u"                        ;a short delay
"d14=60u"                       ;ip,id etc.
"d16=300u"                      ;gradient recovery
"H1_90=p1"
"H1_180=H1_90*2"
"N15_90=p2"
"N15_180=N15_90*2"
"d6=H1_90"
;
"GRAD1=500u"
"GRAD2=1.0m"
"GRAD3=700u"
"GRAD4=700u"
;
"TAU=2.25m"
"TAU1=TAU-GRAD1-d16-d13"
"TAUM=d8"
"TAUW=d21"
"TAUW1=(TAUW/2)-N15_90"
"TAU3=TAU-TAUW*2.5-H1_90*2.385-GRAD3-d16-d13"
"CEN_HN1=N15_90-H1_90"

#ifdef C13_LABEL
  "C13_90=p3"
  "C13_180=C13_90*2"
  "d12=10u"			;power switching etc.
#endif

#ifdef N15_EVOL

#ifdef C13_LABEL

#ifdef SEDUCE
    "d0=((cnst0*2+1)*in0-N15_90*1.273-C13_90*4-d13*10-d12*4)/2"
#else
    "d0=((cnst0*2+1)*in0-N15_90*1.273-C13_90*4-d13*6)/2"
#endif

#else
  
  "d0=((cnst0*2+1)*in0-N15_90*1.273-H1_180-d13*4)/2"

#endif

#endif

#ifdef H1_EVOL

#ifdef C13_LABEL

#ifdef CRP
  "d10=((cnst10*2+1)*in10-(H1_90*1.273+N15_180+C13_90*4+d13*3))/2"
#else
  "d10=((cnst10*2+1)*in10-(H1_90*1.273+N15_180))/2"
#endif
; end CRP

#else
  "d10=((cnst10*2+1)*in10-(H1_90*1.273+N15_180))/2"
#endif
; end C13_LABEL

#endif
; end H1_EVOL

#ifdef EXPTCORR
  "d31=2*(TAU1+TAU3+2*TAUW+TAUW1+GRAD1+GRAD2+GRAD3)+TAUM+GRAD4"
#endif

#ifdef SEDUCE
#define SED_ON d13 \n d12 pl0:C \n d13 cpds3:C
#define SED_OFF d13 do:C \n d12 pl3:C \n d13
#else
#define SED_ON d13
#define SED_OFF d13
#endif

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

1 ze
2 d13
  d14 do:N
  d11 LOCKH_OFF
3 d14
  d14
  d14
4 d14
  d14
  d14
5 d14
  d14
  d14
6 d13
#ifdef EXPTCORR
#include <faexptcorr.incl>
#endif
  d1 pl1:H pl2:N
#ifdef C13_LABEL
  d12 pl3:C
#endif
  d13 LOCKH_ON
  d13 UNBLKGRAMP
  (N15_90 ph0):N
  d13
  GRAD4:gp4			;700u, 15G/cm, x
  d16
#ifdef H1_EVOL
  (H1_90 ph11):H
  d10
#ifdef C13_LABEL
#ifdef CRP
  (C13_90 ph0 d13 C13_180 ph1 d13 C13_90 ph0):C
  (d13 N15_180 ph12):N
#else
  (N15_180 ph12):N (C13_90 ph0 d13 C13_180 ph1 d13 C13_90 ph0):C
#endif
#else
  (N15_180 ph12):N
#endif
  d10
#else
  (H1_90 ph18):H
  d13
#endif
  (H1_90 ph13):H
  TAUM
  (H1_90 ph0):H
  d13
  GRAD1:gp1			;500us, 4G/cm
  d16
  TAU1
  (CEN_HN1 H1_180 ph0):H (N15_180 ph0):N
  TAU1
  d13
  GRAD1:gp1			;500us, 4G/cm
  d16
#ifdef MESSERLE
  (H1_90*55 ph0):H
  d13
#endif
  (H1_90 ph1):H
  d13
  GRAD2:gp2			;1.0m, 4G/cm
  d16 
#ifdef N15_EVOL
  (N15_90 ph15):N
  SED_ON
  d0 
  SED_OFF
#ifdef C13_LABEL
  (H1_180 ph12):H (C13_90 ph0 d13 C13_180 ph1 d13 C13_90 ph0):C
#else
  (H1_180 ph12):H
#endif
  SED_ON
  d0 
  SED_OFF
  (N15_90 ph16):N
#else
  (N15_90 ph15):N
  d13
  (H1_180 ph12):H
  d13
  (N15_90 ph16):N
#endif
  d13
  GRAD2:gp2			;1.0m, 4G/cm
  d16 
  (H1_90 ph2):H
  d13
  TAU3
  GRAD3:gp3			;700u, 40G/cm
  d16
  (H1_90*0.231 ph1):H
  TAUW
  (H1_90*0.692 ph1):H
  TAUW
  (H1_90*1.462 ph1):H
  TAUW1
  (N15_180 ph0):N
  TAUW1
  (H1_90*1.462 ph3):H
  TAUW
  (H1_90*0.692 ph3):H
  TAUW
  (H1_90*0.231 ph3):H
  d13
  GRAD3:gp3			;700u, 40G/cm
  d16 pl12:N
  TAU3
  d6 BLKGRAMP
  go=2 ph31 cpd2:N

#ifdef ONE_D
  d11 do:N wr #0
#else
  d11 do:N wr #0 if #0 zd
#endif
  d13 LOCKH_OFF
#ifdef N15_EVOL
  d14 ip15
  lo to 3 times 2
  d14 id0 
  d14 ip31
  d14 ip31
  lo to 4 times l4
  d14 rd0
#endif
#ifdef H1_EVOL
  d14 ip11
  d14 ip11
  lo to 5 times 2
  d14 id10
  d14 ip31
  d14 ip31
  lo to 6 times l6
#endif


exit
  
ph0=0
ph1=1
ph2=2
ph3=3
ph11=(8) 7
ph12=0 0 0 0 2 2 2 2
ph13=0 2
ph15=0 0 2 2
ph16=0 0 0 0 0 0 0 0 ; 2 2 2 2 2 2 2 2
ph18=0
ph31=0 2 2 0 0 2 2 0 ; 2 0 0 2 2 0 0 2