Mass spectrometry-based metabolomics: a guide for annotation, quantification and best reporting practices

Mass spectrometry-based metabolomics approaches can enable detection and quantification of many thousands of metabolite features simultaneously. However, compound identification and reliable quantification are greatly complicated owing to the chemical complexity and dynamic range of the metabolome....

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Published in:Nature methods Vol. 18; no. 7; pp. 747 - 756
Main Authors: Alseekh, Saleh, Aharoni, Asaph, Brotman, Yariv, Contrepois, Kévin, D'Auria, John, Ewald, Jan, C Ewald, Jennifer, Fraser, Paul D, Giavalisco, Patrick, Hall, Robert D, Heinemann, Matthias, Link, Hannes, Luo, Jie, Neumann, Steffen, Nielsen, Jens, Perez de Souza, Leonardo, Saito, Kazuki, Sauer, Uwe, Schroeder, Frank C, Schuster, Stefan, Siuzdak, Gary, Skirycz, Aleksandra, Sumner, Lloyd W, Snyder, Michael P, Tang, Huiru, Tohge, Takayuki, Wang, Yulan, Wen, Weiwei, Wu, Si, Xu, Guowang, Zamboni, Nicola, Fernie, Alisdair R
Format: Journal Article
Language:English
Published: United States Nature Publishing Group 01.07.2021
Subjects:
Animals
Annotations
Best practice
Chromatography
Chromatography, Liquid
Complexity
Gas chromatography
Gas Chromatography-Mass Spectrometry
Guidelines
Humans
Ion recombination
Ions
Isomers
Liquid chromatography
Mass spectrometry
Mass Spectrometry - methods
Mass Spectrometry - standards
Mass spectroscopy
Metabolites
Metabolomics
Metabolomics - methods
Metabolomics - standards
Random Allocation
Recombination
Sample preparation
Scientific imaging
Specimen Handling
Spectroscopy
Workflow
ISSN:1548-7091, 1548-7105, 1548-7105
Online Access:Get full text
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Summary:Mass spectrometry-based metabolomics approaches can enable detection and quantification of many thousands of metabolite features simultaneously. However, compound identification and reliable quantification are greatly complicated owing to the chemical complexity and dynamic range of the metabolome. Simultaneous quantification of many metabolites within complex mixtures can additionally be complicated by ion suppression, fragmentation and the presence of isomers. Here we present guidelines covering sample preparation, replication and randomization, quantification, recovery and recombination, ion suppression and peak misidentification, as a means to enable high-quality reporting of liquid chromatography- and gas chromatography-mass spectrometry-based metabolomics-derived data.
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ISSN:1548-7091
1548-7105
1548-7105
DOI:10.1038/s41592-021-01197-1