Mass spectrometry-based metabolomics: a guide for annotation,quantification and best reporting practices
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Date
2021-07
Publication Type
Journal Article
ETH Bibliography
yes
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Abstract
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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published
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Journal / series
Volume
18 (7)
Pages / Article No.
747 - 756
Publisher
Nature
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Methods
Software
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Date created
Subject
Organisational unit
03713 - Sauer, Uwe / Sauer, Uwe
08839 - Zamboni, Nicola (Tit.-Prof.)