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TOCCATA: A Customized Carbon Total Correlation Spectroscopy NMR Metabolomics Database

2012; American Chemical Society; Volume: 84; Issue: 21 Linguagem: Inglês

10.1021/ac302197e

1520-6882

Kerem Bingol, Fengli Zhang, Lei Bruschweiler‐Li, Rafael Brüschweiler,

Isotope Analysis in Ecology

A customized metabolomics NMR database, TOCCATA, is introduced, which uses (13)C 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 (13)C-(13)C 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 (13)C-labeled.