URL: <http://gna.org/support/?3043> Summary: Support for NMRPipe seriesTab format *.ser Project: relax Submitted by: tlinnet Submitted on: Tue 18 Jun 2013 11:16:58 AM GMT Category: None Priority: 5 - Normal Severity: 4 - Important Status: None Privacy: Public Assigned to: None Originator Email: Open/Closed: Open Discussion Lock: Any Operating System: Microsoft Windows _______________________________________________________ Details: seriesTab can extract Max Values or Sum of regions in an NMRPipe-format Spectral Series, using an NMRPipe-format Peak Table as Input. A call to the function could be: seriesTab -in peaks.dat -out peaks_0.ser -list files.list -sum -dx 1 -dy 1 peaks.dat contains the peak list with information of spectral position VARS INDEX X_AXIS Y_AXIS X_PPM Y_PPM VOL ASS FORMAT %5d %9.3f %9.3f %8.3f %8.3f %+e %s 1 246.658 18.268 9.932 128.374 +7.000000e+05 W62NE1-W62HE1 2 321.698 30.994 9.419 127.066 +7.000000e+05 L10N-L10HN 3 320.089 55.737 9.430 124.523 +7.000000e+05 V6N-V6HN ... files.list contains test.ft2 For folders [0,1,2..,22] with extracted CPMG interleaved spectra, containing test.ft2 A call to function could be: #! /bin/csh -f set x = 0; while ( $x <= 22 ) cd $x seriesTab -in ../peaks.dat -out ../peaks_${x}.ser -list ../files.list -sum -dx 1 -dy 1 cd .. @ x = $x + 1 end The output is: REMARK SeriesTab Input: ../peaks.dat Output: ../peaks_0.ser REMARK Mode: Summation Dimensions: 2 REMARK Input Region: X +/- 1 X-ZF: 3 REMARK Analysis Region: X +/- 1 REMARK Input Region: Y +/- 1 Y-ZF: 3 REMARK Analysis Region: Y +/- 1 VARS INDEX X_AXIS Y_AXIS X_PPM Y_PPM VOL ASS Z_A0 FORMAT %5d %9.3f %9.3f %8.3f %8.3f %+e %s %7.4f NULLVALUE -666 NULLSTRING * 1 246.658 18.268 9.932 128.374 +1.851056e+06 W62NE1-W62HE1 1.0000 2 321.698 30.994 9.419 127.066 +3.224387e+05 L10N-L10HN 1.0000 3 320.089 55.737 9.430 124.523 +1.479366e+06 V6N-V6HN 1.0000 ---------------------------- An input reader is wished, which is auto detected like a SPARKY list. The format is quite similar to this. This is an export from CcpNmr Analysis Assignment w1 w2 Height Volume W62NE1-W62HE1 128.374 9.932 0.00E+00 0.00E+00 -- L10N-L10HN 127.066 9.419 0.00E+00 0.00E+00 -- V6N-V6HN 124.523 9.430 0.00E+00 0.00E+00 -- Test files are provided. _______________________________________________________ File Attachments: ------------------------------------------------------- Date: Tue 18 Jun 2013 11:16:58 AM GMT Name: peaks.dat Size: 297B By: tlinnet <http://gna.org/support/download.php?file_id=18108> ------------------------------------------------------- Date: Tue 18 Jun 2013 11:16:58 AM GMT Name: peaks_0.ser Size: 603B By: tlinnet <http://gna.org/support/download.php?file_id=18109> ------------------------------------------------------- Date: Tue 18 Jun 2013 11:16:58 AM GMT Name: files.list Size: 9B By: tlinnet <http://gna.org/support/download.php?file_id=18110> _______________________________________________________ Reply to this item at: <http://gna.org/support/?3043> _______________________________________________ Message sent via/by Gna! http://gna.org/