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J Proteome Res. 2016 Sep 2;15(9):3405-19. doi: 10.1021/acs.jproteome.6b00631. Epub 2016 Aug 19.

New Methodology for Known Metabolite Identification in Metabonomics/Metabolomics: Topological Metabolite Identification Carbon Efficiency (tMICE).

Author information

1
Medway Metabonomics Research Group, University of Greenwich , Chatham Maritime, Kent ME4 4TB, United Kingdom.

Abstract

A new, simple-to-implement and quantitative approach to assessing the confidence in NMR-based identification of known metabolites is introduced. The approach is based on a topological analysis of metabolite identification information available from NMR spectroscopy studies and is a development of the metabolite identification carbon efficiency (MICE) method. New topological metabolite identification indices are introduced, analyzed, and proposed for general use, including topological metabolite identification carbon efficiency (tMICE). Because known metabolite identification is one of the key bottlenecks in either NMR-spectroscopy- or mass spectrometry-based metabonomics/metabolomics studies, and given the fact that there is no current consensus on how to assess metabolite identification confidence, it is hoped that these new approaches and the topological indices will find utility.

KEYWORDS:

NMR spectroscopy; metabolic profiling; metabolite topology; metabolomics; metabonomics; topological metabolite identification carbon efficiency (tMICE); topological metabolite identification nitrogen and carbon efficiency (tMINCE)

PMID:
27490438
DOI:
10.1021/acs.jproteome.6b00631
[Indexed for MEDLINE]
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