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TOCCATA: A Customized Carbon Total Correlation Spectroscopy NMR Metabolomics Database

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journal contribution
posted on 06.11.2012, 00:00 by Kerem Bingol, Fengli Zhang, Lei Bruschweiler-Li, Rafael Brüschweiler
A customized metabolomics NMR database, TOCCATA, is introduced, which uses 13C chemical shift information for the reliable identification of metabolites, their spin systems, and isomeric states. TOCCATA, whose information was derived from the BMRB and HMDB databases and the literature, currently contains 463 compounds and 801 spin systems, and it can be used through a publicly accessible web server. TOCCATA allows the identification of metabolites in the submillimolar concentration range from 13C–13C total correlation spectroscopy experiments of complex mixtures, which is demonstrated for an Escherichia coli cell lysate, a carbohydrate mixture, and an amino acid mixture, all of which were uniformly 13C-labeled.