;UoM_X2_dec_if_id_ts4x_tbi ;Alternative pulse sequence for X decoupled pure shift 1D experiment with interferogram acquisition ;Recommended only for small JHX values and a small heteronuclear chemical shift range ; ;Developed by: ;NMR Methodology Group ;University of Manchester ; ;Pure shift 1D experiment ; with BB heteronuclear and homonuclear decoupling ; with interferogram acquisition ; ;Data can be reconstructed using a macro available at http://nmr.chemistry.manchester.ac.uk ; ;References: C. Mycroft, M. Nilsson, G. A. Morris,L. Castanar, Simultaneous broadbroad suppression of homonuclear and heteronuclear couplings in 1H NMR spectroscopy ; ;Band-selection: (1) L. Castanar, P. Nolis, A. Virgili, T. Parella, Chem. Eur. J., 19, 17283-17286, (2013) ; (2) J. Ying, J. Roche, A. Bax, J. Magn. Reson., 241, 97-102, (2014) ; (3) R. W. Adams, L. Byrne, P. Kiraly, M. Foroozabdeh, L. Paudel, M. Nilsson, J. Clayden, G. A. Morris, Chem. Commun., 50, 2512, (2014) ;Interferogram: (1) K. Zangger, H. Sterk, J. Magn. Reson., 124, 486-489, (1997) ; (2) J. A. Aguilar, S. Faulkner, M. Nilsson, G. A. Morris, 49, 3901-3903, (2010) ; ;PSYCHE: (1) Foroozandeh, M.; Adams, R. W.; Meharry, N. J.; Jeannerat, D.; Nilsson, M.; Morris, G. A. Angew. Chem. Int. Ed. 2014, 53, 6990. ; ;THE USE OF WAVEMAKER IS RECOMMENDED ; ;Pure shift active spin refocusing options ; ZGOPTION= -DBS (Band-Selective) ; ZGOPTION= -DZS (Zangger-Sterk) ; ZGOPTION= -DdSALTIRE (PSYCHE) [used by default] ; ;Avance NEO Version ;Topspin.4x ; ;$CLASS=HighRes ;$DIM=2D ;$TYPE= ;$SUBTYPE= ;$COMMENT= #include #include #include define delay tauA define delay tauB ;%%%%%%%%%% WaveMaker Calculations %%%%%%%%%% ; BAND-SELECTIVE PULSE #ifdef BS ;sp12:wvm:H_rsnob:f1 rsnob(cnst12 Hz, cnst11 ppm; PA=0.5; NPOINTS=1000) ss=1.0 us; "spoff12=0" "d11=30m+1s/(cnst11)-1s/(cnst11)" "d11=30m+1s/(cnst12)-1s/(cnst12)" "d11=30m" # endif ; ZANGGER-STERK PULSE #ifdef ZS ;sp12:wvm:H_rsnob:f1 rsnob(cnst12 Hz, cnst11 ppm; PA=0.5; NPOINTS=1000) ss=1.0 us; "spoff12=0" "d11=30m+1s/(cnst11)-1s/(cnst11)" "d11=30m+1s/(cnst12)-1s/(cnst12)" "d11=30m" # endif ;SALTIRE PULSE # ifdef dSALTIRE ;Double Saltire pulse calculations "cnst50=(cnst20/360)*sqrt((2*cnst21)/(p40/2000000))" "p30=1000000.0/(cnst50*4)" "cnst31= (p30/p1) * (p30/p1)" "spw40=plw1/cnst31" "spoff40=0" # endif ;DELAYS "d0=0" "in0=inf1/2" "tauA=in0/2-p16-d16-50u" "tauB=dw*2*cnst4" "d11=30m" "d16=1m" "d17=200u" ;PULSES "p2=p1*2" "p4=p3*2" "p16=1m" "p17=1m" "p10=p40" ;ACQUISITION "acqt0=0" baseopt_echo 1 ze 2 d11 50u BLKGRAMP 50u LOCKH_OFF d1 pl1:f1 pl2:f2 50u LOCKH_ON 50u UNBLKGRAMP 3 p1 ph1 d0 tauA 50u p16:gp1 d16 (center (p2 ph2):f1 (p4 ph4):f2 ) p16:gp1 d16 50u tauA tauB 50u d17 pl0:f1 p17:gp2 d16 # ifdef BS 10u (p12:sp12 ph3):f1 10u # endif # ifdef ZS 10u gron0 (p12:sp12 ph3):f1 10u groff # endif # ifdef dSALTIRE 10u (center (p40:sp40 ph3):f1 (p10:gp10) ) 10u # endif d17 p17:gp2 d16 50u BLKGRAMP d0 go=2 ph31 d11 mc #0 to 2 F1QF(id0) exit 50u LOCKH_OFF ph1= 0 0 0 0 1 1 1 1 ph2= 0 0 0 0 0 0 0 0 2 2 2 2 2 2 2 2 ph3= 0 1 2 3 ph4= 0 ph31=0 2 0 2 1 3 1 3 ;POWER LEVEL ;pl0 : f1 channel - zero power (0W) ;pl1 : f1 channel - power level for hard pulse (default) ;pl2 : f2 channel - power level for hard pulse (default) ;sp12 : f1 channel - power level for selective H 180 refocussing pulse (BS and ZS approach) ;sp40 : f1 channel - power level for double-saltire pulse (PSYCHE approach) ;PULSES ;p1 : f1 channel - 90 degree high power pulse ;p2 : f1 channel - 180 degree high power pulse ;p3 : f2 channel - 90 degree high power pulse ;p4 : f2 channel - 180 degree high power pulse ;p10 : f1 channel - duration of weak gradient during double-saltire element (PSYCHE approach) ;p12 : f1 channel - duration of 180 H selective refocussing pulse (BS and ZS approach) ;p16 : f1 channel - duration of CTP gradients of hard H 180 pulse [1 ms] ;p17 : f1 channel - duration of CTP gradients of selective H 180 pulse [1 ms] ;p40 : f1 channel - duration of double-saltire element (PSYCHE approach) ;DELAYS ;d0 : incremented delay ;d1 : relaxation delay; > 2 T1 ;d16 : recovery delay for CTP gradients of hard 180 pulse [1 ms] ;d17 : recovery delay [200 us] ;tauA: delay according to chunk duration ;tauB: digital filter correction delay ;SHAPED PULSES ;spnam12: f1 channel - file name for the 1H 180 selective refocussing pulse (BS and ZS approach) [RSNOB] ;spnam40: f1 channel - file name for the double-saltire pulse element (PSYCHE approach) [SALTIRE] ;GRADIENTS ;gpz0: spatial encoding gradient during 1H 180 selective refocussing pulse (ZS approach) [0.1-2%] ;gpz1: CTP gradient for hard 180 pulse [79%] ;gpz2: CTP gradient for selective 180 pulse [47%] ;gpz10: weak gradient during double-saltire pulse element (PSYCHE approach) [1-3%] ;gpnam1: SINE.100 ;gpnam2: SINE.100 ;gpnam10: RECT.1 ;CONSTANTS ;cnst4: number of drop points [4] ;cnst11: f1 channel - chemical shift for BS selective pulse. If ZS: set as o1p (in ppm) ;cnst12: f1 channel - bandwidth for selective refocussing pulse (in Hz) ;cnst20: f1 channel - desired flip angle for double-saltire pulse element [10-25 degrees] ;cnst21: f1 channel - bandwidth of each saltire pulse [10000 Hz} ;OTHER ;TD1 : number of t1 increments [16-64] ;in0 : 1/(2 * SW) = DW ;nd0 : 2 ;IN_F: chunk duration [us] ;MC2 : QF ;ns : 2 * n ;ds : 2 ;BS - set cnst11 to peak of interest ;ZS and PSYCHE: set O1 on in the centre of the spectral window