2023-W8: Part 1 Using MetaboAnalyst 5.0 for high-throughput LC-MS and tandem MS spectral processing,

Presenters: ▪ Jeff Xia, McGill University Description: Liquid-chromatography coupled with tandem mass spectrometry (LC-MS/MS) has become the most popular approach for various global metabolomics studies across biomedical and environmental sciences. This workshop aims to introduce three new features of MetaboAnalyst (www.metaboanalyst.ca). We will start with our integrated LC-MS and MS/MS spectra processing pipeline that enables high-throughput, sensitive peak detection, MS/MS data deconvolution (for both data dependent and SWATH-independent acquisition), and comprehensive database-assisted annotation. The resulting annotated table will be used to illustrate our unbiased functional enrichment analysis module, which accepts compounds, LC-MS peaks or mixed input types via unified interface. Finally, we will showcase how to integrate metabolomics data with SNPs and microbiome data to understand host-microbiome interactions. The three new features have long been requested by the MetaboAnalyst user community. We have made significant efforts to develop highly efficient functions with few tuning parameters that are suitable for web-based platform as well as the MetaboAnalystR package for local installation. These features facilitate harmonized metabolomics data analysis, interpretation and systems biology. A detailed step-by-step vignette will be made available for workshop attendees to follow during and after the workshop. Workshop Objectives: ▪ Understand the key steps involved in LC-MS and tandem MS spectra processing and peak annotation ▪ Be aware of potential bias in current pathway analysis; to learn some common strategies in multi-omics integration Learning Outcomes: Using MetaboAnalyst 5.0 for streamlined LC-MS1 and MS2 processing, annotation, pathway analysis and integration with common omics data.