URL:
<http://gna.org/support/?2390>
Summary: support for nlinLS/NMRPipe peak list
Project: relax
Submitted by: None
Submitted on: Wednesday 07/22/2009 at 15:41 CEST
Category: None
Priority: 5 - Normal
Severity: 3 - Normal
Status: None
Privacy: Public
Assigned to: None
Originator Email:
Open/Closed: Open
Discussion Lock: Any
Operating System: None
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Details:
It would be useful if support for nlinLS/NMRPipe peak lists could be added to
relax. The nlinLS package is used for lineshape analysis of peaks. see:
1. http://spin.niddk.nih.gov/NMRPipe/ref/prog/index.html, and
2. the 'relax.tar.Z' example provided on the NMRPipe download page
Input to nlinLS = a series of HSQC data (e.g. T1 or T2 series data), and a
base spectrum peak list (with optional assignments).
Output = a single peak list with normalized peak intensities from the data
series.
The nlinLS formatted peak list is different from what relax uses for
NMRView/Sparky/Xeasy. For example, in the sample scripts relax_fit.py, 10
individual files (peak lists) are read in and associated with specific
relaxation times. In the case of a nlinLS peak list, a single peak list with
normalized intensities would be read in, and the relaxation times would need
to be specified for each normalized intensity column, as compared to
individual files for NMRView/Sparky/Xeasy. A range of column indexes will
need to be specified to extract the normalized peak intensities.
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File Attachments:
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Date: Wednesday 07/22/2009 at 15:41 CEST Name: nlin.tab Size: 20kB By:
None
<http://gna.org/support/download.php?file_id=6242>
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[sr #2390] support for nlinLS/NMRPipe peak list