Customized metabolomics database for the analysis of NMR ¹H-¹H TOCSY and ¹³C-¹H HSQC-TOCSY spectra of complex mixtures.

ABSTRACT: A customized metabolomics NMR database, termed (1)H((13)C)-TOCCATA, is introduced, which contains complete (1)H and (13)C chemical shift information on individual spin systems and isomeric states of common metabolites. Since this information directly corresponds to cross sections of 2D (1)H-(1)H TOCSY and 2D (13)C-(1)H HSQC-TOCSY spectra, it allows the straightforward and unambiguous identification of metabolites of complex metabolic mixtures at (13)C natural abundance from these types of experiments. The (1)H((13)C)-TOCCATA database, which is complementary to the previously introduced TOCCATA database for the analysis of uniformly (13)C-labeled compounds, currently contains 455 metabolites, and it can be used through a publicly accessible web portal. We demonstrate its performance by appl

SUBMITTER: Bingol K 

PROVIDER: S-EPMC4051244 | biostudies-literature | 2014 Jun

REPOSITORIES: biostudies-literature