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New methodology for known metabolite identification in metabonomics / metabolomics: topological metabolite identification carbon efficiency (tMICE)

New methodology for known metabolite identification in metabonomics / metabolomics: topological metabolite identification carbon efficiency (tMICE)

Sanchon-Lopez, Beatriz and Everett, Jeremy ORCID: 0000-0003-1550-4482 (2016) New methodology for known metabolite identification in metabonomics / metabolomics: topological metabolite identification carbon efficiency (tMICE). Journal of Proteome Research, 15 (9). pp. 3405-3419. ISSN 1535-3893 (Print), 1535-3907 (Online) (doi:10.1021/acs.jproteome.6b00631)

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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, analysed and proposed for general use, including topological metabolite identification carbon efficiency (tMICE). Since 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.

Item Type: Article
Additional Information: ACS AuthorChoice - This is an open access article published under an ACS AuthorChoice License, which permits copying and redistribution of the article or any adaptations for non-commercial purposes.
Uncontrolled Keywords: metabonomics; metabolic profiling; NMR spectroscopy; metabolite topology; topological metabolite identification carbon efficiency (tMICE); topological metabolite identification nitrogen and carbon efficiency (tMINCE)
Subjects: Q Science > QD Chemistry
Faculty / Department / Research Group: Faculty of Engineering & Science
Faculty of Engineering & Science > Department of Pharmaceutical, Chemical & Environmental Sciences
Last Modified: 20 Sep 2017 12:10
Selected for GREAT 2016: None
Selected for GREAT 2017: GREAT c
Selected for GREAT 2018: None
URI: http://gala.gre.ac.uk/id/eprint/15695

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