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Mass Spectrometry: Complex Analysis

Mass Spectrometry: Complex Analysis

Mass spectrometry is an important technique for the identification of pure compounds. However, it has some limitations for the analysis of complex mixtures, often due to excessive fragmentation making the spectrum too complicated to decipher. Mass spectrometry can be combined with suitable separation methods in sequence, forming hyphenated methods, which are useful in the analysis of complex mixtures.
GC–MS is a powerful hyphenated method commonly used in forensics and environmental...

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Updated: Jul 5, 2025

Large Scale Non-targeted Metabolomic Profiling of Serum by Ultra Performance Liquid Chromatography-Mass Spectrometry UPLC-MS

Large Scale Non-targeted Metabolomic Profiling of Serum by Ultra Performance Liquid Chromatography-Mass Spectrometry UPLC-MS

Published on: March 14, 2013

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

Laura Goracci¹, Paolo Tiberi², Stefano Di Bona³

¹Department of Chemistry, Biology and Biotechnology, Universita degli Studi di Perugia, via Elce di Sotto 8, Perugia 06123, Italy.

Analytical Chemistry

|January 18, 2024

Summary

This summary is machine-generated.

MetAbolomics ReSearch (MARS) is a new, user-friendly software for analyzing complex untargeted metabolomics data generated by liquid chromatography-mass spectrometry (LC-MS). It offers comprehensive tools for data processing, annotation, and interpretation, enhancing biological insights.

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A Strategy for Sensitive, Large Scale Quantitative Metabolomics

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Last Updated: Jul 5, 2025

Large Scale Non-targeted Metabolomic Profiling of Serum by Ultra Performance Liquid Chromatography-Mass Spectrometry UPLC-MS

Large Scale Non-targeted Metabolomic Profiling of Serum by Ultra Performance Liquid Chromatography-Mass Spectrometry UPLC-MS

Published on: March 14, 2013

Untargeted Metabolomics from Biological Sources Using Ultraperformance Liquid Chromatography-High Resolution Mass Spectrometry UPLC-HRMS

Untargeted Metabolomics from Biological Sources Using Ultraperformance Liquid Chromatography-High Resolution Mass Spectrometry UPLC-HRMS

Published on: May 20, 2013

A Strategy for Sensitive, Large Scale Quantitative Metabolomics

A Strategy for Sensitive, Large Scale Quantitative Metabolomics

Published on: May 27, 2014

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.