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MetaboAnalystR 3.0: Toward an Optimized Workflow for Global Metabolomics

Open access
Pang, Zhiqiang, Chong, Jasmine, Li, Shuzhao, Xia, Jianguo·2020·Metabolites

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 20~100× 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.

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Metadata

Authors
Pang, Z., Chong, J., Li, S., & Xia, J.
Venue
Metabolites
Publisher
MDPI AG
Published
2020-05-07
Volume
10
Issue
5
Pages
186
ISSN
2218-1989 (ISSN-L)
OpenAlex
W3022658502
Cited by
558
References
42
FWCI
24.96
Type
journal article
Language
en
Open access
gold

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CoChat. (2026). Citation check: MetaboAnalystR 3.0: Toward an Optimized Workflow for Global Metabolomics. https://app.cochat.ai/papers/10.3390/metabo10050186
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Pang, Z., Chong, J., Li, S., & Xia, J. (2020). MetaboAnalystR 3.0: Toward an Optimized Workflow for Global Metabolomics. Metabolites. https://doi.org/10.3390/metabo10050186

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