Academic Journal
MARS: A Multipurpose Software for Untargeted LC–MS-Based Metabolomics and Exposomics
| العنوان: | MARS: A Multipurpose Software for Untargeted LC–MS-Based Metabolomics and Exposomics |
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| المؤلفون: | Laura Goracci, Paolo Tiberi, Stefano Di Bona, Stefano Bonciarelli, Giovanna Ilaria Passeri, Marta Piroddi, Simone Moretti, Claudia Volpi, Ismael Zamora, Gabriele Cruciani |
| سنة النشر: | 2024 |
| مصطلحات موضوعية: | Biochemistry, Genetics, Biotechnology, Plant Biology, Space Science, Environmental Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, two important features, trends across samples, source fragmentation detection, facilitated untargeted approaches, using computational tools, instrument data conversion, exposomics untargeted metabolomics, ms spectra collections, freely available ms, untargeted metabolomics data, improve annotation accuracy, untargeted metabolomics, tools developed, mass accuracy, based metabolomics, ms validator, ms analysis, statistical analysis, resolving power, reference databases, recent advances |
| الوصف: | 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. |
| نوع الوثيقة: | article in journal/newspaper |
| اللغة: | unknown |
| Relation: | https://figshare.com/articles/journal_contribution/MARS_A_Multipurpose_Software_for_Untargeted_LC_MS-Based_Metabolomics_and_Exposomics/25021070 |
| DOI: | 10.1021/acs.analchem.3c03620.s001 |
| الاتاحة: | https://doi.org/10.1021/acs.analchem.3c03620.s001 https://figshare.com/articles/journal_contribution/MARS_A_Multipurpose_Software_for_Untargeted_LC_MS-Based_Metabolomics_and_Exposomics/25021070 |
| Rights: | CC BY-NC 4.0 |
| رقم الانضمام: | edsbas.57C02C82 |
| قاعدة البيانات: | BASE |
| DOI: | 10.1021/acs.analchem.3c03620.s001 |
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