Choice of mass spectrometry platform – MZmine supports most mass spectrometry (MS) platforms, including gas chromatography (GC)-MS, LC-MS, and MALDI-MS imaging.Flexibility – users can construct new data processing pipelines instead of choosing a few laid-out paths.The results can be integrated with other software with strong ties to the Global Natural Products Social Molecular Networking (GNPS) web platform and SIRIUS FAIR principles – each analysis is reproducible and fully described by the user parameters and input data.Schmid shared with EPR the key features of the software: These patterns (features) are then aligned across the whole sample set, and compounds are identified by either reference databases or other computational means.
Loaded into MZmine, mass spectra are processed to find reoccurring patterns generated by molecule ions. Typical MZmine workflow for mass spectrometry data This creates a need for flexible and scalable software tools for data processing, according to Robin Schmid from Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences (IOCB Prague) and UC San Diego (CA, USA), project lead architect and one of the first authors of the paper. Liquid chromatography-high-resolution mass spectrometry (LC-HRMS) of complex samples rapidly generates gigabytes of data in a single study - of which only a fraction can be annotated, leaving a vast unknown chemical space to explore. The latest advances in the MZmine 3 have been published in Nature Biotechnology.
Integrative workflows combining IMS data from LC-MS and MS imaging enable large-scale metabolomics and lipidomics research by spectral preprocessing, feature detection and various options for compound identification for thousands of samples in parallel. This combination maps the distribution of metabolites, drugs and contaminants in tissue sections while providing the analytical power and identification capabilities of chromatography methods. It is the first tool with an entire data processing pipeline that integrates liquid chromatography (LC)-ion mobility spectrometry (IMS)-MS and matrix-assisted laser desorption/ionization (MALDI)-IMS-MS imaging data.”
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