MetEx, a Metabolomics Explorer Application for Natural Product Discovery.

TitleMetEx, a Metabolomics Explorer Application for Natural Product Discovery.
Publication TypeJournal Article
Year of Publication2021
AuthorsCovington, BC, Seyedsayamdost, MR
JournalACS Chem Biol
Volume16
Issue12
Pagination2825-2833
Date Published2021 Dec 17
ISSN1554-8937
KeywordsAlgorithms, Biological Products, Burkholderia gladioli, Chromatography, High Pressure Liquid, Computational Biology, Metabolomics, Principal Component Analysis, Software, Tandem Mass Spectrometry
Abstract

<p>Advances in next-generation DNA sequencing technologies, bioinformatics, and mass spectrometry-based metabolite detection have ushered in a new era of natural product discovery. Microbial secondary metabolomes are complex, especially when otherwise silent biosynthetic genes are activated, and there is therefore a need for data analysis software to explore and map the resulting multidimensional datasets. To that end, we herein report the Metabolomics Explorer (MetEx), a publicly available web application for the analysis of parallel liquid chromatography-coupled mass spectrometry (LC-MS)-based metabolomics data. MetEx is a highly interactive application that facilitates visualization and analysis of complex metabolomics datasets, consisting of retention time, , and MS intensity features, as a function of hundreds of conditions or elicitors. The software enables prioritization of leads from three-dimensional maps, extraction of two-dimensional slices from various higher order plots, organization of datasets by elicitor chemotypes, customizable library-based dereplication, and automatically scored lead selection. We describe the application of MetEx to the first UPLC-MS-guided high-throughput elicitor screen in which was challenged with 750 elicitors, and the resulting profiles were interrogated by UPLC-Qtof-MS and subsequently analyzed with the app. We demonstrate the utility of MetEx by reporting elicitors for several cryptic metabolite groups and by uncovering new natural products that remain to be characterized. MetEx is available at https://mo.princeton.edu/MetEx/.</p>

DOI10.1021/acschembio.1c00737
Alternate JournalACS Chem Biol
PubMed ID34859662
PubMed Central IDPMC9090437
Grant ListR01 GM140034 / GM / NIGMS NIH HHS / United States