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 oth

SUBMITTER: Pang Z 

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

REPOSITORIES: biostudies-literature