Ensuring fact-based metabolite identification in liquid chromatography-mass spectrometry-based metabolomics.
Author(s)
Type
Journal Article
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.
Date Issued
2023-02-28
Date Acceptance
2023-02-05
Citation
Analytical Chemistry, 2023, 95 (8), pp.3909-3916
ISSN
0003-2700
Publisher
American Chemical Society
Start Page
3909
End Page
3916
Journal / Book Title
Analytical Chemistry
Volume
95
Issue
8
Copyright Statement
Copyright © 2023 The Authors. Published by American Chemical Society. This work is published under a CC BY licence.
License URL
Identifier
https://www.ncbi.nlm.nih.gov/pubmed/36791228
Subjects
Chromatography, Liquid
Hydrophobic and Hydrophilic Interactions
Mass Spectrometry
Metabolomics
Publication Status
Published
Coverage Spatial
United States
Date Publish Online
2023-02-15