MetaboAnalystR 3.0: Toward an Optimized Workflow for Global Metabolomics

Metabolites

Zhiqiang Pang¹  Jasmine Chong¹  Jianguo Xia¹  Shuzhao Li² 

[1] Institute of Parasitology, McGill University, 21111 Lakeshore Road, Ste Anne de Bellevue, Quebec, H9X 3V9, Canada;The Jackson Laboratory for Genomic Medicine, 10 Discovery Drive, Farmington, CT 06032, Canada;

关键词: global metabolomics;    peak detection;    batch effects;    pathway activity prediction;   

DOI  :  10.3390/metabo10050186

来源: DOAJ

【 摘 要 】

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.

【 授权许可】

Unknown