Software for 2D Peak Deconvolution/Fitting

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Hello all,

I have 1H-15N HSQC spectra that contain pairs of partially overlapped crosspeaks for which I need to extract the volumes as accurately as possible. Can anybody recommend a good program for this? Anything would be appreciated - standalone software or a module for software like MATLAB, etc.

Thanks in advance.

asked Sep 11 '12 at 12:28

ChemMJW
99

2 Answers:

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you might want to look at the program FuDa (http://pound.med.utoronto.ca/~flemming/fuda/) developed by Flemming Hansen in the Kay-lab in Toronto. In case of extensive overlap every program will have difficulties with extracting accurate volumes, but for partial overlapping signals it works pretty well.

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answered Sep 14 '12 at 08:52

renee
56

Try the NMRPipe utility autoFit.tcl, which works with 2D, pseudo-3D, and 3D data. It uses an NMRDraw peak table and an NMRPipe-format spectrum as input, and produces a refined peak table, a simulated spectrum, and residual.

http://spin.niddk.nih.gov/NMRPipe/install/

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answered Sep 14 '12 at 09:34

delaglio
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2D ×15
peak ×5
deconvolution ×2
fitting ×1

Asked: Sep 11 '12 at 12:28

Seen: 5,860 times

Last updated: Sep 14 '12 at 09:34

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