##TITLE=Sample 1 pH 1.35 ##JCAMPDX= 6.0 $$ Bruker NMR JCAMP-DX V2.0 ##DATA TYPE= NMR FID ##DATA CLASS= NTUPLES ##ORIGIN= UXNMR, Bruker Analytische Messtechnik GmbH ##OWNER= root $$ TOPSPIN Version 1.3 $$ 2008-06-24 10:50:44.080 -0700 Kasie@GROUPPC04 $$ Compression mode = diff/dup ##.OBSERVE FREQUENCY= 599.92282201 ##.OBSERVE NUCLEUS= ^1H ##.DELAY= (99.2143, 99.2143) ##.ACQUISITION MODE= SIMULTANEOUS ##.ACQUISITION SCHEME= States-TPPI ##.AVERAGES= 240 ##.DIGITISER RES= 16 ##SPECTROMETER/DATA SYSTEM= spect ##.PULSE SEQUENCE= zgpr ##.SOLVENT NAME= D2O ##.SHIFT REFERENCE= INTERNAL, D2O, 1, 10.81895 ##AUDIT TRAIL= $$ (NUMBER, WHEN, WHO, WHERE, WHAT) $$ ##TITLE= Audit trail, TOPSPIN Version 1.3 $$ ##JCAMPDX= 5.01 $$ ##ORIGIN= Bruker BioSpin GmbH $$ ##OWNER= albert $$ $$ /opt/topspin/data/albert/nmr/Q-NMR-Apple-KHP-061108_LowpH/1/audita.txt $$ ##AUDIT TRAIL= $$ (NUMBER, WHEN, WHO, WHERE, VERSION, WHAT) ( 1,<2008-06-11 12:38:25.550 -0400>,,,, ) $$ ##END= $$ $$ $$ hash MD5 $$ $$ A4 83 F8 71 C3 FC 7C 49 B3 23 72 8A 04 DC E6 29 ##$RELAX= ##$BRUKER FILE EXP=format.temp $$ EDIT_PAR COMMAND FILE $$ $$ DI_MODE LONG $$ ED_ENTRY ACQU $$ ORDER FILE $$ $$ $$ HEADER "F2 - Acquisition Parameters" $$ T_NAME Date_ $$ TYPE R64 $$ CLASS ACQU $$ SUBRANGE 0.0 50000000 $$ REL "Date_=itodate(DATE)" $$ INV_REL "DATE=datetoi(Date_,DATE)" $$ FORMAT "%14.0f" $$ TEXT " " $$ END $$ T_NAME Time $$ TYPE R32 $$ CLASS ACQU $$ SUBRANGE 0.0 1000000 $$ REL "Time=itotime(DATE)" $$ INV_REL "DATE=timetoi(Time,DATE)" $$ FORMAT "%14.2f" $$ TEXT " " $$ END $$ NAME INSTRUM $$ TEXT " " $$ END $$ NAME PROBHD $$ FORMAT "%14.14s" $$ TEXT " " $$ END $$ NAME PULPROG $$ TEXT " " $$ END $$ NAME TD $$ TEXT " " $$ END $$ NAME SOLVENT $$ TEXT " " $$ END $$ NAME NS $$ TEXT " " $$ END $$ NAME DS $$ TEXT " " $$ END $$ T_NAME SWH $$ TYPE R32 $$ CLASS ACQU $$ SUBRANGE 0.0 1e8 $$ REL "SWH=SW*SFO1" $$ INV_REL "SW=SWH/SFO1" $$ UNIT "Hz" $$ FORMAT "%14.3f Hz" $$ TEXT " " $$ END $$ T_NAME FIDRES $$ TYPE R32 $$ CLASS ACQU $$ SUBRANGE 0.0 100000 $$ REL "FIDRES=SW*SFO1/TD" $$ INV_REL "TD = nextpow(SW*SFO1/FIDRES)" $$ UNIT "Hz" $$ FORMAT "%14.6f Hz" $$ TEXT " " $$ END $$ T_NAME AQ $$ TYPE R32 $$ CLASS ACQU $$ SUBRANGE 0.0 1000 $$ REL "AQ=aqcalc(SW,SFO1,TD,DIGTYP)" $$ INV_REL "TD=tdcalc(SW,SFO1,1.0e6*AQ,DIGTYP)" $$ UNIT "sec" $$ FORMAT "%14.7f sec" $$ TEXT " " $$ END $$ NAME RG $$ TEXT " " $$ END $$ T_NAME DW $$ TYPE R32 $$ CLASS ACQU $$ SUBRANGE 0.0 1000000 $$ REL "DW=1/(2*SW*SFO1)" $$ INV_REL "SW=1000000/(2*(0.005+DW)*SFO1)" $$ UNIT "usec" $$ FORMAT "%14.3lf usec" $$ TEXT " " $$ END $$ NAME DE $$ FORMAT "%14.2f usec" $$ TEXT " " $$ END $$ NAME TE $$ FORMAT "%14.1f K" $$ TEXT " " $$ END $$ T_NAME D1 $$ TYPE R32 $$ CLASS ACQU $$ SUBRANGE 0.0 1e38 $$ REL "D1=D[1]" $$ INV_REL "D[1]=D1" $$ UNIT "sec" $$ FORMAT "%14.8f sec" $$ TEXT " " $$ END $$ T_NAME d12 $$ TYPE R32 $$ SUBRANGE 0.0 1e8 $$ CLASS ACQU $$ REL "d12=20u" $$ INV_REL "D[0]=d12" $$ UNIT "sec" $$ TEXT " " $$ FORMAT "%14.8f sec" $$ NONEDIT $$ END $$ NAME TD0 $$ TEXT " " $$ END $$ HEADER "======== CHANNEL f1 ========" $$ NAME NUC1 $$ NONEDIT $$ TEXT " " $$ END $$ T_NAME P1 $$ TYPE R32 $$ CLASS ACQU $$ SUBRANGE 0.0 1.0e10 $$ REL "P1=P[1]" $$ INV_REL "P[1]=P1" $$ UNIT "usec" $$ FORMAT "%14.2f usec" $$ TEXT " " $$ END $$ T_NAME PL1 $$ TYPE R32 $$ CLASS ACQU $$ SUBRANGE -6.0 1e38 $$ REL "PL1=PL[1]" $$ INV_REL "PL[1]=PL1" $$ UNIT "dB" $$ FORMAT "%14.2f dB" $$ TEXT " " $$ END $$ T_NAME PL9 $$ TYPE R32 $$ CLASS ACQU $$ SUBRANGE -6.0 1e38 $$ REL "PL9=PL[9]" $$ INV_REL "PL[9]=PL9" $$ UNIT "dB" $$ FORMAT "%14.2f dB" $$ TEXT " " $$ END $$ NAME SFO1 $$ FORMAT "%14.7f MHz" $$ TEXT " " $$ END ##$RELAX= ##$BRUKER FILE EXP=scon $$ ##TITLE= Parameter file, TOPSPIN Version 1.3 $$ ##JCAMPDX= 5.0 $$ ##DATATYPE= Parameter Values $$ ##ORIGIN= Bruker BioSpin GmbH $$ ##OWNER= albert $$ $$ 2008-06-11 10:07:44.042 -0400 albert@nmrpc.chem.ucr.edu $$ $$ /opt/topspin/data/albert/nmr/Q-NMR-Apple-KHP-061108_LowpH/1/scon $$ ##$BLKPA= (0..15) 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 $$ ##$BLKTR= (0..15) 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 $$ ##$DE1= 2 $$ ##$DE2= 2 $$ ##$DEADC= 4 $$ ##$DEPA= 2 $$ ##$DERX= 3 $$ ##$PHASP4= (0..15) 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 $$ ##$PHASPR= (0..15) 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 $$ ##$SHAPPR= (0..15) 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 $$ ##END= ##$RELAX= ##$BRUKER FILE EXP=pulseprogram $$ # 1 "/opt/topspin/exp/stan/nmr/lists/pp/zgpr" $$ ;zgpr $$ ;avance-version (02/05/31) $$ ;1D sequence with f1 presaturation $$ ; $$ ;$CLASS=HighRes $$ ;$DIM=1D $$ ;$TYPE= $$ ;$SUBTYPE= $$ ;$COMMENT= $$ $$ $$ # 1 "/opt/topspin/exp/stan/nmr/lists/pp/Avance.incl" 1 $$ ;Avance2.incl $$ ; for 1 $$ ; $$ ;avance-version (06/02/20) $$ ; $$ ;$CLASS=HighRes Incl $$ ;$COMMENT= $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ $$ ;$Id: Avance2.incl,v 1.10.6.5 2006/03/10 18:08:31 ber Exp $ $$ # 12 "/opt/topspin/exp/stan/nmr/lists/pp/zgpr" 2 $$ $$ $$ $$ "d12=20u" $$ $$ $$ # 1 "mc_line 18 file /opt/topspin/exp/stan/nmr/lists/pp/zgpr expanding definition part of mc command before ze" $$ define delay MCWRK $$ define delay MCREST $$ "MCWRK = 0.500000*30m" $$ "MCREST = 30m - 30m" $$ # 18 "/opt/topspin/exp/stan/nmr/lists/pp/zgpr" $$ 1 ze $$ # 1 "mc_line 18 file /opt/topspin/exp/stan/nmr/lists/pp/zgpr expanding definition of mc command after ze" $$ # 19 "/opt/topspin/exp/stan/nmr/lists/pp/zgpr" $$ # 1 "mc_line 19 file /opt/topspin/exp/stan/nmr/lists/pp/zgpr expanding start label for mc command" $$ 2 MCWRK * 2 $$ LBLF0, MCREST $$ # 20 "/opt/topspin/exp/stan/nmr/lists/pp/zgpr" $$ d12 pl9:f1 $$ d1 cw:f1 ph29 $$ 4u do:f1 $$ d12 pl1:f1 $$ p1 ph1 $$ go=2 ph31 $$ # 1 "mc_line 26 file /opt/topspin/exp/stan/nmr/lists/pp/zgpr expanding mc command in line" $$ MCWRK wr #0 $$ MCWRK zd $$ lo to LBLF0 times td0 $$ $$ # 27 "/opt/topspin/exp/stan/nmr/lists/pp/zgpr" $$ exit $$ $$ $$ ph1=0 2 2 0 1 3 3 1 $$ ph29=0 $$ ph31=0 2 2 0 1 3 3 1 $$ $$ $$ ;pl1 : f1 channel - power level for pulse (default) $$ ;pl9 : f1 channel - power level for presaturation $$ ;p1 : f1 channel - 90 degree high power pulse $$ ;d1 : relaxation delay; 1-5 * T1 $$ ;d12: delay for power switching [20 usec] $$ ;NS: 1 * n, total number of scans: NS * TD0 $$ $$ $$ $$ ;$Id: zgpr,v 1.7.10.1 2005/11/10 13:19:00 ber Exp $ ##$RELAX= ##$BRUKER FILE EXP=uxnmr.par $$ ##TITLE= Parameter file, TOPSPIN Version 1.3 $$ ##JCAMPDX= 5.0 $$ ##DATATYPE= Parameter Values $$ ##ORIGIN= Bruker BioSpin GmbH $$ ##OWNER= nmrsu $$ $$ 2008-03-26 07:58:33.240 -0500 nmrsu@nmrpc.chem.ucr.edu $$ $$ /opt/topspin/conf/instr/spect/uxnmr.par $$ ##$ACB= 0 $$ ##$ACBTAT= (0..15) 0 88 72 88 50 0 0 0 0 0 0 0 0 0 0 0 $$ ##$ACBTBA= (0..15) 0 0 0 0 0 0 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##$USERP5= ##$WDW= 1 ##$XDIM= 8192 ##$YMAX_p= 0 ##$YMIN_p= 0 $$ End of Bruker specific parameters $$ --------------------------------- ##NTUPLES= NMR FID ##VAR_NAME= TIME, FID/REAL, FID/IMAG ##SYMBOL= X, R, I ##VAR_TYPE= INDEPENDENT, DEPENDENT, DEPENDENT ##VAR_FORM= AFFN, ASDF, ASDF ##VAR_DIM= 14397, 14397, 14397 ##UNITS= SECONDS, ARBITRARY UNITS, ARBITRARY UNITS ##FACTOR= 0.0001389, 1, 1 ##FIRST= 0, -88325, -2793312 ##LAST= 1.9996044, 0, 0 ##MIN= 0, -2793312, -2793312 ##MAX= 1.9996044, 1367744, 1367744 $$ Real data points ##PAGE= N=1 ##DATA TABLE= (X++(R..R)), XYDATA 0h8325j149861n75601M7902O44698R99963Q77382M92539J19047k79365o08909 10D79470o02920l71907k00341j4610K50675L22653J45813L0693L7861k9315j07766 21e9694n7507k0006o2567k1160P7782P2911M6907P4514J3093j08399q6165m726 33a35017o4028j17819r436Q4929Q4122J51032K21121R2895j01421j56173j68382 44a18177j86432o9513Q6430P7752K6963O8650M7428o1177n4759K1919r272m2684 56b12872K3620K1865p4780p5818j2649k6083j3713Q0629P3086j8748K8746J33448 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