Everett, Jeremy R. ORCID: 0000-0003-1550-4482 (2015) A new paradigm for known metabolite identification in metabonomics/metabolomics: Metabolite identification efficiency. Computational and Structural Biotechnology Journal, 13. pp. 131-144. ISSN 2001-0370 (doi:https://doi.org/10.1016/j.csbj.2015.01.002)

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Abstract

A new paradigm is proposed for assessing confidence in the identification of known metabolites in metabonomics studies using NMR spectroscopy approaches. This new paradigm is based upon the analysis of the amount of metabolite identification information retrieved from NMR spectra relative to the molecular size of the metabolite. Several new indices are proposed: metabolite identification efficiency (MIE) and metabolite identification carbon efficiency (MICE), both of which can be easily calculated. These indices, together with some guidelines, can be used to provide a better indication of known metabolite identification confidence in metabonomics studies than existing methods. Since known metabolite identification in untargeted metabonomics studies is one of the key bottlenecks facing the science currently, it is hoped that these concepts based on molecular spectroscopic informatics, will find utility in the field.

Item Type:	Article
Additional Information:	[1] This is an Open Access publication, published under a Creative Commons license (http://creativecommons.org/licenses/by/4.0/). [2] This is a PDF file of an unedited manuscript that has been accepted for publication. As a service to our customers we are providing this early version of the manuscript. The manuscript will undergo copyediting, typesetting, and review of the resulting proof before it is published in its final form. Please note that during the production process errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain.
Uncontrolled Keywords:	metabolite identification efficiency (MIE), metabolite identification carbon efficiency (MICE), metabonomics, metabolomics, NMR spectroscopy, molecular spectroscopic information,
Subjects:	Q Science > Q Science (General)
Faculty / School / Research Centre / Research Group:	Faculty of Engineering & Science
Related URLs:	Publisher
Last Modified:	24 Apr 2020 15:02
URI:	http://gala.gre.ac.uk/id/eprint/13032

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