Web server suite for complex mixture analysis by covariance NMR
✍ Scribed by Fengli Zhang; Steven L. Robinette; Lei Bruschweiler-Li; Rafael Brüschweiler
- Publisher
- John Wiley and Sons
- Year
- 2009
- Tongue
- English
- Weight
- 221 KB
- Volume
- 47
- Category
- Article
- ISSN
- 0749-1581
- DOI
- 10.1002/mrc.2486
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✦ Synopsis
Abstract
Elucidation of the chemical composition of biological samples is a main focus of systems biology and metabolomics. Their comprehensive study requires reliable, efficient, and automatable methods to identify and quantify the underlying metabolites. Because nuclear magnetic resonance (NMR) spectroscopy is a rich source of molecular information, it has a unique potential for this task. Here we present a suite of public web servers (http://spinportal.magnet.fsu.edu), termed COLMAR, which facilitates complex mixture analysis by NMR. The COLMAR web portal presently consists of three servers: COLMAR covariance calculates the covariance NMR spectrum from an NMR input dataset, such as a TOCSY spectrum; COLMAR DemixC method decomposes the 2D covariance TOCSY spectrum into a reduced set of nonredundant 1D cross sections or traces, which belong to individual mixture components; and COLMAR query screens the traces against a NMR spectral database to identify individual compounds. Examples are presented that illustrate the utility of this web server suite for complex mixture analysis. Copyright © 2009 John Wiley & Sons, Ltd.