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

Area of Science:

• Metabolomics
• Analytical Chemistry
• Bioinformatics

Background:

• Untargeted metabolomics, utilizing advances in high-resolution liquid chromatography-mass spectrometry (LC-MS), generates vast datasets.
• Computational tools are essential for the in-depth analysis of this complex metabolomics data.

Purpose of the Study:

• To introduce MetAbolomics ReSearch (MARS), an all-in-one, vendor-agnostic graphical user interface (GUI)-based software for untargeted metabolomics data analysis.
• To detail the comprehensive analytical workflow within MARS, from data conversion to biological interpretation.
• To highlight MARS's features designed to improve annotation accuracy and flexibility.

Main Methods:

• Development and application of the MetAbolomics ReSearch (MARS) software.
• Utilizing liquid chromatography-mass spectrometry (LC-MS) for untargeted metabolomics.
• Implementing advanced computational tools for data processing, statistical analysis, and metabolite annotation/identification.

Main Results:

• MARS provides a user-friendly, GUI-based platform for the entire untargeted metabolomics workflow.
• The software incorporates tools for enhanced annotation accuracy, including multiple adduct detection and an MS/MS validator.
• MARS enables the creation of in-house reference databases, overcoming limitations of public spectral collections.

Conclusions:

• MARS offers a flexible and user-friendly solution for untargeted metabolomics data analysis.
• The software has the potential to provide new perspectives and streamline research in the field.
• MARS facilitates more accurate metabolite identification and biological interpretation from LC-MS data.