A new paradigm for known metabolite identification in metabonomics/metabolomics: metabolite identification efficiency

Computational and Structural Biotechnology Journal
Jeremy R Everett

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 including: 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.

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Citations

Apr 19, 2016·Computational and Structural Biotechnology Journal·Anthony C DonaJeremy R Everett
Mar 26, 2016·International Journal of Medical Microbiology : IJMM·Kirill S SmirnovPhilippe Schmitt-Kopplin
May 2, 2015·Pharmacogenomics·Jeremy R Everett
Sep 1, 2016·Current Opinion in Biotechnology·John L MarkleyDavid S Wishart
Dec 2, 2017·PLoS Computational Biology·Rico RueediSven Bergmann
Jun 6, 2017·Magnetic Resonance Insights·Ana CapatiTedros Bezabeh
Nov 12, 2019·Frontiers in Plant Science·Rares LucaciuThomas Rattei
Mar 12, 2020·Drug Metabolism and Disposition : the Biological Fate of Chemicals·Sunil VeeravalliElizabeth A Shephard
Sep 12, 2017·Metabolomics : Official Journal of the Metabolomic Society·Rachel SpicerChristoph Steinbeck
Oct 6, 2018·Clinical Kidney Journal·Robert Davies
Mar 5, 2019·Metabolomics : Official Journal of the Metabolomic Society·William C Joesten, Michael A Kennedy
Mar 5, 2019·Metabolomics : Official Journal of the Metabolomic Society·Catherine DebordeRoland Molinié
Apr 25, 2018·Frontiers in Molecular Biosciences·Dorsa VarshaviJeremy R Everett
Apr 18, 2020·Metabolomics : Official Journal of the Metabolomic Society·Dorna VarshaviJeremy R Everett
Jul 11, 2018·Scientific Data·Rachel A SpicerChristoph Steinbeck
Nov 26, 2021·Metabolomics : Official Journal of the Metabolomic Society·Dorna VarshaviJeremy R Everett

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Methods Mentioned

BETA
nuclear magnetic resonance
NMR
chemical shift

Software Mentioned

MetaboHunter
STOCSY
MNova
MIE
Excel

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