Ensuring Fact-Based Metabolite Identification in Liquid Chromatography-Mass Spectrometry-Based Metabolomics

Theodoridis, Georgios, Gika, Helen, Raftery, Daniel, Goodacre, Royston ORCID: 0000-0003-2230-645X, Plumb, Robert S and Wilson, Ian D ORCID: 0000-0002-8558-7394 (2023) Ensuring Fact-Based Metabolite Identification in Liquid Chromatography-Mass Spectrometry-Based Metabolomics. ANALYTICAL CHEMISTRY, 95 (8). pp. 3909-3916.

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Abstract

Metabolite identification represents a major bottleneck in contemporary metabolomics research and a step where critical errors may occur and pass unnoticed. This is especially the case for studies employing liquid chromatography-mass spectrometry technology, where there is increased concern on the validity of the proposed identities. In the present perspective article, we describe the issue and categorize the errors into two types: identities that show poor biological plausibility and identities that do not comply with chromatographic data and thus to physicochemical properties (usually hydrophobicity/hydrophilicity) of the proposed molecule. We discuss the problem, present characteristic examples, and propose measures to improve the situation.

Item Type:	Article
Uncontrolled Keywords:	Chromatography, Liquid, Mass Spectrometry, Metabolomics, Hydrophobic and Hydrophilic Interactions
Divisions:	Faculty of Health and Life Sciences Faculty of Health and Life Sciences > Institute of Systems, Molecular and Integrative Biology
Depositing User:	Symplectic Admin
Date Deposited:	06 Mar 2023 10:22
Last Modified:	15 Mar 2023 16:10
DOI:	10.1021/acs.analchem.2c05192
Open Access URL:	https://pubs.acs.org/doi/10.1021/acs.analchem.2c05...
Related URLs:	Author Publisher
URI:	https://livrepository.liverpool.ac.uk/id/eprint/3168747