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

S Alseekh, A Aharoni, Y Brotman, K Contrepois… - Nature …, 2021 - nature.com
Mass spectrometry-based metabolomics approaches can enable detection and
quantification of many thousands of metabolite features simultaneously. However …

Guidelines and considerations for the use of system suitability and quality control samples in mass spectrometry assays applied in untargeted clinical metabolomic …

D Broadhurst, R Goodacre, SN Reinke, J Kuligowski… - Metabolomics, 2018 - Springer
Background Quality assurance (QA) and quality control (QC) are two quality management
processes that are integral to the success of metabolomics including their application for the …

MetaboAnalyst 5.0: narrowing the gap between raw spectra and functional insights

Z Pang, J Chong, G Zhou… - Nucleic acids …, 2021 - academic.oup.com
Since its first release over a decade ago, the MetaboAnalyst web-based platform has
become widely used for comprehensive metabolomics data analysis and interpretation …

Reproducible molecular networking of untargeted mass spectrometry data using GNPS

AT Aron, EC Gentry, KL McPhail, LF Nothias… - Nature protocols, 2020 - nature.com
Abstract Global Natural Product Social Molecular Networking (GNPS) is an interactive online
small molecule–focused tandem mass spectrometry (MS2) data curation and analysis …

MetaboAnalystR 3.0: toward an optimized workflow for global metabolomics

Z Pang, J Chong, S Li, J **a - Metabolites, 2020 - mdpi.com
Liquid chromatography coupled to high-resolution mass spectrometry platforms are
increasingly employed to comprehensively measure metabolome changes in systems …

Metabolomics: a primer

X Liu, JW Locasale - Trends in biochemical sciences, 2017 - cell.com
Metabolomics generates a profile of small molecules that are derived from cellular
metabolism and can directly reflect the outcome of complex networks of biochemical …

Molecular networking as a drug discovery, drug metabolism, and precision medicine strategy

RA Quinn, LF Nothias, O Vining, M Meehan… - Trends in …, 2017 - cell.com
Molecular networking is a tandem mass spectrometry (MS/MS) data organizational
approach that has been recently introduced in the drug discovery, metabolomics, and …

Nutrimetabolomics: an integrative action for metabolomic analyses in human nutritional studies

MM Ulaszewska, CH Weinert… - Molecular nutrition & …, 2019 - Wiley Online Library
The life sciences are currently being transformed by an unprecedented wave of
developments in molecular analysis, which include important advances in instrumental …

Integrated microbiota and metabolite profiles link Crohn's disease to sulfur metabolism

A Metwaly, A Dunkel, N Waldschmitt, ACD Raj… - Nature …, 2020 - nature.com
Gut microbial and metabolite alterations have been linked to the pathogenesis of
inflammatory bowel diseases. Here we perform a multi-omics microbiome and metabolite …

Promises and pitfalls of untargeted metabolomics

I Gertsman, BA Barshop - Journal of inherited metabolic disease, 2018 - Springer
Metabolomics is one of the newer omics fields, and has enabled researchers to complement
genomic and protein level analysis of disease with both semi-quantitative and quantitative …