# 1 "/opt/xwinnmr/exp/stan/nmr/lists/pp/hcchtocsy.fp" ;hcchtocsy.fa ;3D HCCH TOCSY with PFG ;Kay et al., J. Magn. Reson. B 101, 333-337 (1993) ;Bruker Avance/Xwin-nmr version ;Written up by F. Abildgaard, NMRFAM (abild@nmrfam.wisc.edu) ; ; $Id: hcchtocsy.fa,v 1.2 2002/02/08 03:16:52 abild Exp abild $ ; ; Disclaimer: This pulse program is provided "as is" for your ; information. Support for the use of this pulse program is only ; 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: 4.7 ppm ;o2p: 118 ppm ;o3p: 43 ppm ; ;p1 90 H1 at pl1 ;p2 90 N15 at pl3 ;p3 90 C13 at pl2 ;p5 180 CO SEDUCE1 shape at power sp5, offset CO-43 ppm ;p10 1 ms 1H purge pulse at pl10 ;p31 90 C at pl14 for isotropic mixing ;13C Waltz-16 or GARP PCPD at pl12 (cpdprg3) ;H1 evolution: ; SW(H)=1/(2*in0) ; l4 complex points "l4=td1/2" ;C13 evolution: ; in10, SW(C)=1/(2*in10) ; l6 complex points "l6=td2/2" ; Initial delay is in10: gives (90,-180) phase distortion in F1. ;ns=8, 16, ..., ds=8, 16,... ; ;Recommendations for gradients, triple-axis (single-axis): ;gpz1: 12% ;gpz2: 22% ;gpz3: 14% ;gpx4: 27% adjust for magic-angle (0%) ;gpz4: 15% (35%) ;gpx5: 27% adjust for magic-angle (0%) ;gpz5: 15% (35%) ;gpx6: 12% (0%) ;gpz6: 0% (12%) ;gpy7: 12% (0%) ;gpz7: 0% (12%) ;gpnam1: sine.50 ;gpnam2: sine.100 ;gpnam3: sine.32 ;gpnam4: sine.100 ;gpnam5: sine.100 ;gpnam6: sine.50 ;gpnam7: sine.32 ; ;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 EXPTCORR ; uncomment if you want "expt" to report ; the correct exp. time (works with XWIN-NMR 2.x) ;Select an isotropic mixing scheme ;#define DIPSI2 ;taum = 115.112*p31*l9 ;#define DIPSI2RC ;taum = 172.668*p31*l9 ;#define FLOPSY8 ;not available yet ; ;Define channel assignments: ; ; ;You shouldn't have to worry about anything beyond this point :-) ; ;sanity checks ; define delay TAUA define delay TAUA1 define delay TAUA7 define delay TAUB define delay TAUB3 define delay TAUC define delay TAUC6 define delay TAUM ;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 CO_180 define pulse GRAD1 define pulse GRAD2 define pulse GRAD3 define pulse GRAD4 define pulse GRAD5 define pulse GRAD6 define pulse GRAD7 "d11=100m" "d12=10u" "d13=5u" "d14=60u" "d16=300u" "H1_90=p1" "H1_180=H1_90*2" "N15_90=p2" "N15_180=N15_90*2" "C13_90=p3" "C13_180=C13_90*2" "CO_180=p5" ; "GRAD1=500u" "GRAD2=2m" "GRAD3=300u" "GRAD4=7m" "GRAD5=4.4m" "GRAD6=500u" "GRAD7=300u" ; "TAUA=1.6m" "TAUB=475u" "TAUC=1.1m" "TAUA1=TAUA-GRAD1" "TAUA7=TAUA-GRAD7" "TAUB3=TAUB-GRAD3-CO_180/2" "TAUC6=TAUC-GRAD6" "d0=d13" "d10=(in10/2)+d13" "d23=C13_90*4+d13*4" "d24=H1_90+N15_90+d13" ;"CEN_HC1=H1_90-C13_90" "TAUM=217.336*p31*l9" # 1 "/opt/xwinnmr/exp/stan/nmr/lists/pp/Avance.incl" 1 ;Avance2.incl ; for 1 ; ;avance-version (03/02/17) ;$Id: Avance2.incl,v 1.7.2.3 2003/02/25 14:48:48 ber Exp $ # 168 "/opt/xwinnmr/exp/stan/nmr/lists/pp/hcchtocsy.fp" 2 # 1 "/opt/xwinnmr/exp/stan/nmr/lists/pp/Grad.incl" 1 ;Grad2.incl - include file for Gradient Spectroscopy ; for 1 ; ;avance-version (02/05/31) define list EA= ;$Id: Grad2.incl,v 1.7 2002/06/12 09:04:22 ber Exp $ # 169 "/opt/xwinnmr/exp/stan/nmr/lists/pp/hcchtocsy.fp" 2 1 ze TAUM ;TAUM is used so that ASED can show the mix. time 2 d13 d14 do:f2 d11 setnmr3^0 3 d14 d14 d14 4 d14 d14 5 d14 d14 d14 6 d13 d1 pl1:f1 pl2:f2 pl3:f3 d13 setnmr3|0 d13 setnmr0|34|32|33 ;------------------ INEPT to f2 and ; comment out for 2D w/o H1 evolution ------------------- (H1_90 ph11):f1 d13 GRAD1:gp1 ; 500u, 8G/cm TAUA1 d0 (C13_90 ph0 d13 C13_180 ph1 d13 C13_90 ph0):f2 d0 (H1_180 ph0):f1 d13 GRAD1:gp1 ; 500u, 8G/cm TAUA1 d23 (H1_90 ph1):f1 d13 GRAD2:gp2 ; 2.0m, 15G/cm d16 ;------------------ Refocus f2 and ; comment out for 2D w/o C13 evolution ------------------- (C13_90 ph12):f2 d10 (N15_180 ph0):f3 d13 GRAD3:gp3 ; 300u, 10G/cm TAUB3 pl0:f2 (CO_180:sp5 ph0):f2 d13 GRAD3:gp3 ; 300u, 10G/cm TAUB3 pl2:f2 (H1_180 ph0):f1 d10 (C13_180 ph0):f2 d13 GRAD3:gp3 ; 300u, 10G/cm TAUB3 pl0:f2 d24 (CO_180:sp5 ph0):f2 d13 d24 GRAD3:gp3 ; 300u, 10G/cm TAUB3 pl2:f2 (C13_90 ph1):f2 ;-------------------- f2 isotropic mixing --------------------- d13 d12 pl14:f2 9 d13 # 1 "/opt/xwinnmr/exp/stan/nmr/lists/pp/dipsi3C.incl" 1 (p31*2.722 ph2 3u):f2 (p31*4.389 ph0 3u):f2 (p31*2.778 ph2 3u):f2 (p31*3.056 ph0 3u):f2 (p31*0.333 ph2 3u):f2 (p31*2.556 ph0 3u):f2 (p31*4.000 ph2 3u):f2 (p31*2.722 ph0 3u):f2 (p31*4.111 ph2 3u):f2 (p31*3.778 ph0 3u):f2 (p31*3.889 ph2 3u):f2 (p31*2.889 ph0 3u):f2 (p31*3.000 ph2 3u):f2 (p31*0.333 ph0 3u):f2 (p31*2.500 ph2 3u):f2 (p31*4.056 ph0 3u):f2 (p31*2.833 ph2 3u):f2 (p31*4.389 ph0 3u):f2 (p31*2.722 ph0 3u):f2 (p31*4.389 ph2 3u):f2 (p31*2.778 ph0 3u):f2 (p31*3.056 ph2 3u):f2 (p31*0.333 ph0 3u):f2 (p31*2.556 ph2 3u):f2 (p31*4.000 ph0 3u):f2 (p31*2.722 ph2 3u):f2 (p31*4.111 ph0 3u):f2 (p31*3.778 ph2 3u):f2 (p31*3.889 ph0 3u):f2 (p31*2.889 ph2 3u):f2 (p31*3.000 ph0 3u):f2 (p31*0.333 ph2 3u):f2 (p31*2.500 ph0 3u):f2 (p31*4.056 ph2 3u):f2 (p31*2.833 ph0 3u):f2 (p31*4.389 ph2 3u):f2 (p31*2.722 ph0 3u):f2 (p31*4.389 ph2 3u):f2 (p31*2.778 ph0 3u):f2 (p31*3.056 ph2 3u):f2 (p31*0.333 ph0 3u):f2 (p31*2.556 ph2 3u):f2 (p31*4.000 ph0 3u):f2 (p31*2.722 ph2 3u):f2 (p31*4.111 ph0 3u):f2 (p31*3.778 ph2 3u):f2 (p31*3.889 ph0 3u):f2 (p31*2.889 ph2 3u):f2 (p31*3.000 ph0 3u):f2 (p31*0.333 ph2 3u):f2 (p31*2.500 ph0 3u):f2 (p31*4.056 ph2 3u):f2 (p31*2.833 ph0 3u):f2 (p31*4.389 ph2 3u):f2 (p31*2.722 ph2 3u):f2 (p31*4.389 ph0 3u):f2 (p31*2.778 ph2 3u):f2 (p31*3.056 ph0 3u):f2 (p31*0.333 ph2 3u):f2 (p31*2.556 ph0 3u):f2 (p31*4.000 ph2 3u):f2 (p31*2.722 ph0 3u):f2 (p31*4.111 ph2 3u):f2 (p31*3.778 ph0 3u):f2 (p31*3.889 ph2 3u):f2 (p31*2.889 ph0 3u):f2 (p31*3.000 ph2 3u):f2 (p31*0.333 ph0 3u):f2 (p31*2.500 ph2 3u):f2 (p31*4.056 ph0 3u):f2 (p31*2.833 ph2 3u):f2 (p31*4.389 ph0 3u):f2 # 243 "/opt/xwinnmr/exp/stan/nmr/lists/pp/hcchtocsy.fp" 2 lo to 9 times l9 d13 ;------------- Purge water with SLx,SLy and gradients -------- d12 pl10:f1 (p10*2 ph0 d13 p10*1.4 ph1):f1 d13 GRAD4:gp4 ; 7.0m, 30G/cm d16 pl1:f1 (H1_90 ph0):f1 d13 GRAD5:gp5 ; 4.4m, 30G/cm d16 pl2:f2 (C13_90 ph1):f2 d13 GRAD6:gp6 ; 500u, 8G/cm TAUC6 (center (C13_180 ph0):f2 (H1_180 ph0):f1) d13 GRAD6:gp6 ; 500u, 8G/cm TAUC6 (C13_90 ph0):f2 (H1_90 ph0):f1 d13 GRAD7:gp7 ; 300u, 8G/cm TAUA7 (center (H1_180 ph0):f1 (C13_180 ph0):f2) d13 pl12:f2 GRAD7:gp7 ; 300u, 8G/cm TAUA7 setnmr0^34^32^33 ;----- Suppress water and f2 decoupling sideband modulation --- (H1_90 ph0):f1 ;(C13_90 ph0 d13 C13_90 ph13):f2 ; d13 setnmr0^34^32^33 ; d12 pl12:f2 go=2 ph31 cpds2:f2 d11 do:f2 wr #0 if #0 zd d13 setnmr3^0 d14 ip11 lo to 3 times 2 d14 id0 d14 ip31 d14 ip31 lo to 4 times l4 d14 rd0 d14 ip12 lo to 5 times 2 d14 id10 d14 ip31 d14 ip31 lo to 6 times l6 exit ph0=0 ph1=1 ph2=2 ph3=3 ph11=0 2 ph12=0 0 2 2 ph13=0 0 0 0 2 2 2 2 ph31=0 2 2 0