Announcements
Lookout for mzmine workshop announcements on the mzio LinkedIn. After the great feedback by participants that joined Corinna and my mzmine EU Workshop Tour 2023 and our small mzmine Asia tour 2024, we are looking to provide more opportunities to meet and mzmine together. Join and learn more about: Mass Spectrometry Basics, Data Processing, Compound Annotation, Automated Spectral Library Generation, Molecular Networking, mzmine & microbeMASST.
About
I am a food chemist and PhD in analytical chemistry working in Computational Mass Spectrometry. After coming back to Europe from a postdoc in Pieter Dorrestein’s group at UC San Diego, I joined Tomáš Pluskal’s group that focuses on Plant Specialized Metabolism at IOCB Prague, before founding my own company mzio GmbH in Bremen, Germany. Now I am the Chief Scientific Officer at mzio leading the scientific and community outreach program for the mzmine software.
My research interests lie at the intersection of mass spectrometry (MS), metabolomics, and data science. I have always been fascinated by the analytical power of modern mass spectrometry, especially for non-target analysis and the discovery and elucidation of small molecules (<2000 Da) in complex samples. My food and analytical chemistry background gave me the technical skills and hands-on experience with high-end molecular and elemental mass spectrometry instruments that supported my scientific projects. In my research, I combine this practical knowledge with my passion for data science and programming to create new analytical methods, along with computational MS algorithms and open-source software.
Since 2019, I have led the mzmine open-source project as its chief architect. mzmine reached its status as one of the most cited mass spectrometry and metabolomics tools by its ease of use, processing speeds, and interactive user interfaces. Further, we expanded its capabilities by developing a workflow for integrative analysis of multimodal mass spectrometry data, combining LC-IMS-MS and IMS-MS imaging in the same tool. Read more in the corresponding Nature Biotechnology publication.
Spotlight
Please cite the following papers depending on how you use mzmine.
Latest mzmine paper:
Schmid R, Heuckeroth S, Korf A et al. Nat Biotechnol. 2023;41: 447–449. https://www.nature.com/articles/s41587-023-01690-2
Latest mzmine protocol:
Heuckeroth S, Damiani T, Smirnov A, Mokshyna O, Brungs C, Korf A, Smith JD, Stincone P, Dreolin N, Nothias LF, Hyötyläinen T, Orešič M, Karst U, Dorrestein PC, Petras D, Du X, van der Hooft JJJ, Schmid R, Pluskal T. Nat Protoc. 2024 Sep;19(9):2597-2641. doi: 10.1038/s41596-024-00996-y. https://www.nature.com/articles/s41596-024-00996-y
SIMSEF On-tissue dataset-dependent MALDI-TIMS-MS2 acquisition:
Heuckeroth S, Behrens A, Wolf C et al. 2023; Nature Communications, 14(1), 7495 https://doi.org/10.1038/s41467-023-43298-9
Spectral library generation:
Brungs C, Schmid R, Heuckeroth S et al. 2025; chemRxiv https://chemrxiv.org/engage/chemrxiv/article-details/67e12c85fa469535b95db52c
Feature-based Molecular Networking:
Nothias L-F, Petras D, Schmid R et al. Nat Methods. 2020;17: 905–908. https://www.nature.com/articles/s41592-020-0933-6
Ion Identity Molecular Networking:
Schmid R, Petras D, Nothias L-F et al. Nat Commun. 2021;12: 3832. https://www.nature.com/articles/s41467-021-23953-9
Check out our new preprint A Taxonomically-informed Mass Spectrometry Search Tool for Microbial Metabolomics Data. Ever wanted to know if your significant MS2 was previously detected in other microbes? Maybe it is a common contamination? Check out our web tool on https://masst.gnps2.org/microbemasst and open-source on GitHub. Refer to the documentation on GNPS.