MAgenNTA Match
Mass Accurate general Non-Targeted Analysis: an all-in-one exposomics software covering metabolomics and xenobiotics analysis, PFAS, (implementing FluoroMatch), lipidomics (implementing LipidMatch) and polymers analysis (implementing PolyMatch)
The field of exposomics and sub-omics disciplines have rapidly expanded in the last decade, beginning to deliver in applications including biomarker discovery, understanding the causes and disease mechanisms, understanding human exposure, and highlighting chemicals of concern in the environment and humans. The power of non-targeted analysis is that it is comprehensive: millions of molecules can be screened, and new molecules never before discovered can be determined. For this we have released MAgenNTA Match.
MAgenNTA Match covers the entire non-targeted mass spectrometry workflow, including peak picking and processing, blank filtering, homologous series detection, formula prediction, MS/MS based annotation (spectral library search, rule-based search using native libraries developed over the last decade, fragment screening, in-silico search, etc.), and RT trends analysis.
The software contains a dashboard which provides all evidence for all annotations in one place (annotated MS/MS spectra, mirror plots, EICs, annotated MS1 spectra, theoretical versus actual isotopic pattern, RT vs M/Z plots, Kaufmann plots, Kendrick mass defect plots, feature tables, etc.). Users can export premade reports for different levels of confidence using community accepted guidelines (e.g., Schymanski). Users can also use a user-friendly reviewer panel to review annotations and quickly assign confidence, confirmation, and discover new chemicals which can be included in exported reports. Statistics and other features are also included in the dashboard.
The take-home
MAgenNTA Match enables comprehensive identification, covering metabolite, xenobiotic, PFAS, lipid and polymer annotation. MAgenNTA covers the entire non-targeted analysis workflow including file conversion, peak picking, blank filtering, annotation, and statistics for LC-HRMS/MS based non-targeted analysis. Four benchmarked peak pickers (MZmine 2, MZmine 3, Asari and HRMSKit) are implemented and a modular workflow works with any upstream peak processing and annotation. For annotation MAgenNTA Match 6.1 implements rule-based and spectral matching algorithms for high-confidence screening using fragmentation patterns from real chemicals standards and experimental spectra: Over 2.9 million open MS/MS spectra and over 1 million rule-based diagnostic fragmentation libraries which have been developed with over a decade of contributions are distributed in compressed SQLite databases. Non-targeted analysis for class based screening and completely unknown chemical discovery are also implemented. Schymanski, FluoroMatch, and Charbonnet scores, backed by a retention-time-aware homologous-series model, aid in assigning chemical confidence. Analyze data, review evidence, assign confidence and flag features, reintegrate and export (Excel or Agilent ChemVista) from a browser interface, while an agent-ready evidence database lets AI assistants explore your results right alongside you.
Read the full release notes: What's New in MAgenNTA Match 6.1 (PDF)
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We Want to Hear from You!
Please provide feedback, new feature requests, and let us know about cool results and impactful projects utilizing MAgenNTA Match. We host an interactive dashboard on our datasets webpage where we would gladly host your interactive data from MAgenNTA Match for the community to access and for live crowd source annotation.
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