Subject: Re: Export peak list to nmrPipe format
From: wcswimmer712
Date: Mar 16, 2017

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Hi Woonghee,

Can the file above be read into nmrPipe (e.g. an .ft2 file)? I typically export my peak lists in this format (using the %g) for easy plotting purposes.

However, I was thinking more along the lines of exporting a sparky peak list into a file like the format below. This is the output of nmrPipes peak detection for two peaks (residue #125 and #171) in an HSQC spectrum. The resultant file (test.tab) can then be loaded by nmrPipe when viewing the .ft2 spectrum.

Im not sure if this will be possible, but I just thought I would ask. The pick picking functionality in nmrPipe is quick, but the simple assignment of residue numbers for ease of analysis (particularly multiple temperatures/ligand concentrations) is tedious and, at the moment, cannot be fully automated.

Thank you for any information,
Reid
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REMARK ROI 2D Peak Detection System, File: ./test.ft2
REMARK Detection Levels: -571458 and 571458
REMARK Detection: X(+/-1) Y(+/-1)
REMARK Interpolation: X(+/-1) Y(+/-1)
REMARK Noise: 16549.2, Chi2-Threshold: 1.000000e-04, Local Adjustment: None
REMARK Position Tolerances: X(2.0) Y(2.0)
REMARK Sinc Detect ON, Height Adjustments: X(1.800) Y(1.200)
REMARK Sinc Detect Linewidths: X(0.0Hz) Y(15.0Hz)
REMARK Total Peaks: 2, Good Peaks: 2, Questionable Peaks: 0
REMARK Clusters: 2, Max Cluster Size: 1
REMARK Parent Spectral Axis Limits:

DATA X_AXIS 15N 1 1800 129.000ppm 107.012ppm
DATA Y_AXIS HN 1 634 9.198ppm 6.998ppm

VARS INDEX X_AXIS Y_AXIS DX DY X_PPM Y_PPM X_HZ Y_HZ XW YW XW_HZ YW_HZ X1 X3 Y1 Y3 HEIGHT DHEIGHT VOL PCHI2 TYPE ASS CLUSTID MEMCNT
FORMAT %5d %9.3f %9.3f %6.3f %6.3f %8.3f %8.3f %9.3f %9.3f %7.3f %7.3f %8.3f %8.3f %4d %4d %4d %4d %+e %+e %+e %.5f %d %s %4d %4d

1 1713.409 199.647 0.069 0.102 108.071 8.508 5470.857 4250.043 5.284 6.678 3.269 11.594 1709 1717 195 205 4.793146e+06 1.259915e+04 2.248436e+08 0.00000 1 125 1 1
2 1746.651 251.099 0.096 0.102 107.664 8.329 5450.290 4160.716 5.792 7.227 3.584 12.546 1743 1751 246 256 3.707313e+06 1.244861e+04 1.877220e+08 0.00000 1 171 2 1