Sanchon-Lopez, Beatriz and Everett, Jeremy ORCID: https://orcid.org/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 / School / Research Centre / Research Group:	Faculty of Engineering & Science Faculty of Engineering & Science > School of Science (SCI)
Last Modified:	19 Nov 2024 14:21
URI:	http://gala.gre.ac.uk/id/eprint/15695

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