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NMR_process.sh
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#!/bin/csh
bruk2pipe -in ./ser \
-bad 0.0 -ext -aswap -AMX -decim 1920 -dspfvs 20 -grpdly 67.9841918945312 \
-xN 1536 -yN 6560 -zN 1 -aN 1 \
-xT 768 -yT 80 -zT 80 -aT 200 \
-xMODE DQD -yMODE Complex -zMODE Real -aMODE Real \
-xSW 10416.667 -ySW 1600.000 -zSW 8000.000 -aSW 10000.000 \
-xOBS 800.204 -yOBS 81.093 -zOBS 201.218 -aOBS 800.204 \
-xCAR 4.677 -yCAR 118.485 -zCAR 42.640 -aCAR 4.677 \
-xLAB HN -yLAB 15N -zLAB 13C -aLAB 1H \
-ndim 4 -nusDim 4 -aq2D Complex \
| nmrPipe -fn POLY -time \
| nmrPipe -fn SP -off 0.5 -end 0.98 -pow 2 -c 0.5 \
| nmrPipe -fn ZF -zf 1 -auto \
| nmrPipe -fn FT \
| nmrPipe -fn POLY -auto -ord 2 -x1 11ppm -xn 6ppm \
| nmrPipe -fn EXT -x1 9.5ppm -xn 6.5ppm -sw -round 2 \
| nmrPipe -fn PS -p0 22 -p1 0 -di \
| nusExpand.tcl -in stdin -out stdout -aqORD 0 \
-sample nuslist -sampleCount 820 \
-off 0 -1 0 \
| pipe2xyz -out ft1/test%03d.ft1 -a
date
xyz2pipe -in ft1/test%03d.ft1 -x \
| nmrPipe -fn SMILE -nDim 4 -nThread 32 -maxMem 480 \
-sample nuslist -sampleCount 820 -report 2 \
-xT 80 -yT 80 -zT 200 -thresh 0.80 \
-off 0 -1 0 -xzf 2 -yzf 2 -zzf 1 \
| pipe2xyz -out ft1.smile/test%03d.ft1 -x
date
xyz2pipe -in ft1.smile/test%03d.ft1 -x \
#| nmrPipe -fn SP -off 0.5 -end 0.98 -pow 1 -c 0.5 \
| nmrPipe -fn ZF -zf 1 -auto \
| nmrPipe -fn FT \
| nmrPipe -fn PS -p0 0 -p1 0 -di \
| nmrPipe -fn TP \
#| nmrPipe -fn SP -off 0.5 -end 0.98 -pow 1 -c 0.5 \
| nmrPipe -fn ZF -zf 1 -auto \
| nmrPipe -fn FT \
| nmrPipe -fn PS -p0 0 -p1 0 -di \
| nmrPipe -fn TP \
| nmrPipe -fn ZTP \
#| nmrPipe -fn SP -off 0.5 -end 0.98 -pow 1 -c 0.5 \
| nmrPipe -fn ZF -zf 1 -auto \
| nmrPipe -fn FT \
| nmrPipe -fn PS -p0 0 -p1 0 -di \
#| nmrPipe -fn ATP \
#| nmrPipe -fn POLY -auto -ord 2 \
#| nmrPipe -fn EXT -x1 9.1ppm -xn 7.2ppm -sw -round 2 \
#| nmrPipe -fn ATP \
| pipe2xyz -out ft.tmp/test%03d.ft4 -x
xyz2pipe -in ft.tmp/test%03d.ft4 -a \
| nmrPipe -fn POLY -auto -ord 2 \
| nmrPipe -fn EXT -x1 9.1ppm -xn 7.2ppm -sw -round 2 \
| pipe2xyz -out ft/test%03d.ft4 -a
proj4D.tcl -in ft/test%03d.ft4