TOCCATA: A Customized Carbon Total Correlation Spectroscopy NMR Metabolomics Database

Abstract

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.