Path: utzoo!utgpu!news-server.csri.toronto.edu!rpi!usc!sdd.hp.com!spool.mu.edu!snorkelwacker.mit.edu!bloom-beacon!eru!hagbard!sunic!mcsun!cernvax!chx400!chx400!bernina!igc.ethz.ch!torda
From: torda@igc.ethz.ch (Andrew Torda )
Newsgroups: comp.ai.neural-nets
Subject: Re: Recognising Peaks in NMR Data
Keywords: NMR
Message-ID: <1991Apr6.124741@igc.ethz.ch>
Date: 6 Apr 91 10:47:41 GMT
References: <4253@aipna.ed.ac.uk>
Sender: news@bernina.ethz.ch (USENET News System)
Reply-To: torda@igc.ethz.ch (Andrew Torda )
Organization: InformatikgestutzteChemie, ETH, Zurich
Lines: 35
Nntp-Posting-Host: hermitage

In article <4253@aipna.ed.ac.uk>, dwc@aipna.ed.ac.uk (Dave W. Corne) writes:

[...]
> research group can use AI methods to find peaks in NMR data, 
> and has asked me in particular about neural net methods -- 
> 
>  He's thinking of using NNs to learn the differences between real
> peaks and noise; the problem is this: 
[... nmr description here ...]	
>     If anyone out there has any thoughts, comments, ideas and/or 
>  references that would help my brother out, we would be very pleased 

1. A reference to this being done rather successfully

"Identification of 2D 1H NMR peaks using neural networks"
Kjaer, M. and Poulsen, F.M.
Carlsberg Lab, Dept of Chemistry, Gamle Carlsberg Vej 10,
DK-2500 Valby, Copenhagen, Denmark, fax +45 31211366
Proceedings of
Computational aspects of the study of biological macromolecuoles
by NMR,
A NATO Advanced Research Workshop, Il Ciocco, Italy, June 3-8, 1990.

Last I heard, the proceedings were not finished, but they should be
soon.

2. Having been at this conference, I thought these guys had done
such a neat job, I went and wrote a simple n. net. for 1D spectra
as a demo program for first year students.
The method seems to work well.
The code is not documented well, and is in C++ using the InterViews
library for a graphical front end.

--
Andrew Torda, ETH, Zurich