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Anal Chem. 2015 Jun 2;87(11):5698-706. doi: 10.1021/acs.analchem.5b00867. Epub 2015 May 14.

(13)C NMR Metabolomics: INADEQUATE Network Analysis.

Author information

1
§Wolfram Research South America, Lima, 17 Peru.

Abstract

The many advantages of (13)C NMR are often overshadowed by its intrinsically low sensitivity. Given that carbon makes up the backbone of most biologically relevant molecules, (13)C NMR offers a straightforward measurement of these compounds. Two-dimensional (13)C-(13)C correlation experiments like INADEQUATE (incredible natural abundance double quantum transfer experiment) are ideal for the structural elucidation of natural products and have great but untapped potential for metabolomics analysis. We demonstrate a new and semiautomated approach called INETA (INADEQUATE network analysis) for the untargeted analysis of INADEQUATE data sets using an in silico INADEQUATE database. We demonstrate this approach using isotopically labeled Caenorhabditis elegans mixtures.

PMID:
25932900
PMCID:
PMC4537055
DOI:
10.1021/acs.analchem.5b00867
[Indexed for MEDLINE]
Free PMC Article

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