MARS: A Multipurpose Software for Untargeted LC-MS-Based Metabolomics and Exposomics

Anal Chem. 2024 Jan 30;96(4):1468-1477. doi: 10.1021/acs.analchem.3c03620. Epub 2024 Jan 18.

Abstract

Untargeted metabolomics is a growing field, in which recent advances in high-resolution mass spectrometry coupled with liquid chromatography (LC-MS) have facilitated untargeted approaches as a result of improvements in sensitivity, mass accuracy, and resolving power. However, a very large amount of data are generated. Consequently, using computational tools is now mandatory for the in-depth analysis of untargeted metabolomics data. This article describes MetAbolomics ReSearch (MARS), an all-in-one vendor-agnostic graphical user interface-based software applying LC-MS analysis to untargeted metabolomics. All of the analytical steps are described (from instrument data conversion and processing to statistical analysis, annotation/identification, quantification, and preliminary biological interpretation), and tools developed to improve annotation accuracy (e.g., multiple adducts and in-source fragmentation detection, trends across samples, and the MS/MS validator) are highlighted. In addition, MARS allows in-house building of reference databases, to bypass the limits of freely available MS/MS spectra collections. Focusing on the flexibility of the software and its user-friendliness, which are two important features in multipurpose software, MARS could provide new perspectives in untargeted metabolomics data analysis.

MeSH terms

  • Chromatography, Liquid
  • Liquid Chromatography-Mass Spectrometry*
  • Metabolomics / methods
  • Software
  • Tandem Mass Spectrometry*