MetaboAnalystR 2.0: From Raw Spectra to Biological Insights

Metabolites

卷:9

Mai Yamamoto¹  Jasmine Chong¹  Jianguo Xia¹ 

[1] Institute of Parasitology, McGill University, Montreal, QC H3A 0G4, Canada;

关键词: global metabolomics;    LC-MS;    spectra processing;    pathway analysis;    enrichment analysis;   

DOI  :  10.3390/metabo9030057

来源: DOAJ

【 摘 要 】

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.

【 授权许可】

Unknown