Mass spectrometry-based metabolomics: a guide for annotation, quantification and best reporting practices
Метаболомика на основе масс-спектрометрии: руководство по аннотированию, количественному анализу и передовым практикам представления результатов
2021-07-01
SCID: 54.1/km4ac29v
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best reporting practicesion suppressionmass spectrometry-based metabolomicsmetabolite annotationmetabolite quantification
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Abstract (AI)
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. This Perspective, from a large group of metabolomics experts, provides best practices and simplified reporting guidelines for practitioners of liquid chromatography– and gas chromatography–mass spectrometry-based metabolomics.
Key Findings
1
Accurate metabolite measurement in complex mixtures is hindered by ion suppression, fragmentation, and isomeric compounds.
2
Mass spectrometry-based metabolomics can detect and quantify thousands of metabolite features simultaneously, but chemical complexity and broad dynamic range complicate reliable identification and quantification.
3
The Perspective provides expert guidelines for sample preparation, replication, randomization, quantification, recovery, recombination, ion-suppression assessment, and peak misidentification.
4
The guidelines address both compound annotation and quantitative reporting for practitioners using liquid chromatography– and gas chromatography–mass spectrometry-based workflows.
5
The proposed best practices and simplified reporting guidelines aim to improve the quality, transparency, and reliability of liquid- and gas-chromatography–mass-spectrometry metabolomics data.
Research Object
liquid chromatography– and gas chromatography–mass spectrometry-based metabolomics data and workflows
Research Subject
best practices for metabolite annotation, quantification, and reliable reporting in complex mixtures
Publication Details
Publication Date
2021-07-01
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