Software for 2D Peak Deconvolution/Fitting

i like this post (click again to cancel)

i dont like this post (click again to cancel)

remove favorite mark from this question (click again to restore mark)

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:

oldest newest most voted

i like this answer (click again to cancel)

i dont like this answer (click again to cancel)

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/

link

answered Sep 14 '12 at 09:34

delaglio
136●1

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.

link

answered Sep 14 '12 at 08:52

renee
56

Here (once you log in) you will be able to sign up for the periodic email updates about this question.

Your answer

Please start posting your answer anonymously - your answer will be saved within the current session and published after you log in or create a new account. Please try to give a good answer, for discussions, please use comments and please do remember to vote (login to vote)

toggle preview

Tags:

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

Asked: Sep 11 '12 at 12:28

Seen: 5,932 times

Last updated: Sep 14 '12 at 09:34

Related questions