Dataset Information

MetaboAnalystR 3.0: Toward an Optimized Workflow for Global Metabolomics.

ABSTRACT: Liquid chromatography coupled to high-resolution mass spectrometry platforms are increasingly employed to comprehensively measure metabolome changes in systems biology and complex diseases. Over the past decade, several powerful computational pipelines have been developed for spectral processing, annotation, and analysis. However, significant obstacles remain with regard to parameter settings, computational efficiencies, batch effects, and functional interpretations. Here, we introduce MetaboAnalystR 3.0, a significantly improved pipeline with three key new features: (1) efficient parameter optimization for peak picking; (2) automated batch effect correction; and 3) more accurate pathway activity prediction. Our benchmark studies showed that this workflow was 20~100X faster compared to other well-established workflows and produced more biologically meaningful results. In summary, MetaboAnalystR 3.0 offers an efficient pipeline to support high-throughput global metabolomics in the open-source R environment.

SUBMITTER: Pang Z

PROVIDER: S-EPMC7281575 | biostudies-literature | 2020 May

REPOSITORIES: biostudies-literature

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MetaboAnalystR 3.0: Toward an Optimized Workflow for Global Metabolomics.

Pang Zhiqiang Z Chong Jasmine J Li Shuzhao S Xia Jianguo J

Metabolites 20200507 5

Liquid chromatography coupled to high-resolution mass spectrometry platforms are increasingly employed to comprehensively measure metabolome changes in systems biology and complex diseases. Over the past decade, several powerful computational pipelines have been developed for spectral processing, annotation, and analysis. However, significant obstacles remain with regard to parameter settings, computational efficiencies, batch effects, and functional interpretations. Here, we introduce MetaboAna ...[more]

PMID: 32392884

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Dataset Information

MetaboAnalystR 3.0: Toward an Optimized Workflow for Global Metabolomics.

Publications

MetaboAnalystR 3.0: Toward an Optimized Workflow for Global Metabolomics.

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