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Web server suite for complex mixture analysis by covariance NMR
Author(s) -
Zhang Fengli,
Robinette Steven L.,
BruschweilerLi Lei,
Brüschweiler Rafael
Publication year - 2009
Publication title -
magnetic resonance in chemistry
Language(s) - Uncategorized
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.2486
Subject(s) - covariance , nuclear magnetic resonance spectroscopy , chemistry , suite , web server , computer science , biological system , data mining , world wide web , statistics , the internet , mathematics , stereochemistry , archaeology , biology , history
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.