期刊
METABOLITES
卷 9, 期 3, 页码 -出版社
MDPI
DOI: 10.3390/metabo9030057
关键词
global metabolomics; LC-MS; spectra processing; pathway analysis; enrichment analysis
资金
- Genome Canada
- Genome Quebec
- Natural Sciences and Engineering Research Council of Canada (NSERC)
- Canada Research Chairs (CRC) Program
Global metabolomics based on high-resolution liquid chromatography mass spectrometry (LC-MS) has been increasingly employed in recent large-scale multi-omics studies. Processing and interpretation of these complex metabolomics datasets have become a key challenge in current computational metabolomics. Here, we introduce MetaboAnalystR 2.0 for comprehensive LC-MS data processing, statistical analysis, and functional interpretation. Compared to the previous version, this new release seamlessly integrates XCMS and CAMERA to support raw spectral processing and peak annotation, and also features high-performance implementations of mummichog and GSEA approaches for predictions of pathway activities. The application and utility of the MetaboAnalystR 2.0 workflow were demonstrated using a synthetic benchmark dataset and a clinical dataset. In summary, MetaboAnalystR 2.0 offers a unified and flexible workflow that enables end-to-end analysis of LC-MS metabolomics data within the open-source R environment.
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