🚨 New Paper 📜 Alert 🚨 Many congratulations 👏 🎉 to Akhona Myoli for publishing her PhD research chapter! The study describes how new metabolomics profiles and computational metabolomics tools uncov...

Thanks to all participants of the Utrecht Bioinformatics Center Symposium today! 😎 It was my pleasure to highlight in my keynote how (the power of) collaboration enabled the creation of innovative me...

Many thanks to Daniel Globisch & Ingela Lanekoff for inviting me to Uppsala University to connect with the Nordic Metabolomics Society #community and deliver a #keynote on scalable and explainable omi...

Many thanks Sven Heiles for the kind invitation to come to #Dortmund Leibniz-Institut für Analytische Wissenschaften – ISAS – e.V. to discuss metabolomics and multiomics strategies to better understan...

🚨 New Preprint Alarm 🚨 Many congratulations 👏 🎉 to Willy Contreras-Avilés, PhD(c), MPS, MBS & Laura Rosina Torres Ortega for completing this joint PhD thesis chapter that leverages their complementar...

In my #nontarget2026 #Ascona keynote that kicked off the two computational sessions this morning, I highlighted several advances that are relevant for nontarget screening! 😎 Huge thanks 🙏 to the team...

Doing untargeted #metabolomics? Familiar with #MS2LDA 1.0 unsupervised #substructure discovery, but you hadn't got the chance to check the version's 2.0 updates? Or completely new to the concept and h...

Great effort by Jonas Dietrich who exploited the new functionalities of #MS2LDA 2.0 and designed a strategy to derive 50 curated spectral patterns from a large set of #pesticide-related reference mass...

Grazie mille per caldo benvenuto a Napoli! 😎 It has been a great first experience in the south of Italy where nature, history, and cuisine come together - and of course many #naturalproducts 🙂 The ...

What a great talk by Neha Garg during #NPC21 on her work to unravel the interactions between pathogenic and beneficial bacteria and the host! 👏 From a personal point of view, it was also rewarding to ...

Thankful for a great week in #CPH meeting new stars and familiar faces in the field 😀 We introduced #matchms, #MS2Query, #ChemicalExplorer, #MS2LDA, and #FERMO, with great thanks to the following pe...

Full house this morning for the #MS2LDA #MetSoc2025 Metabolomics Society workshop, introducing the new way of unsupervised substructure discovery and annotation of the mass spectral patterns 😎 Great ...

🚨 Preprint alert 🚨 --> Large-scale unsupervised mass spectral discovery with improved annotation and customized searching by MS2LDA 2.0 Very proud of Laura Rosina Torres Ortega, Jonas Dietrich, a...

Untargeted mass spectrometry measures many spectra of unknown molecules. Tandem mass spectrometry (MS/MS) generates fragmentation patterns representing common substructures termed Mass2Motifs. However, MS/MS-based substructure identification is limited by computational efficiency and interpretability. Here, we introduce a complete overhaul of MS2LDA, overcoming limitations of its predecessor. We report an up to 14x speed improvement for unsupervised Mass2Motif discovery, allowing it to process larger datasets. Furthermore, the new automated Mass2Motif Annotation Guidance (MAG) aids in structurally identifying Mass2Motifs. Using three curated MotifDB-MotifSets for benchmarking, MAG achieved median substructure overlap scores of 0.75, 0.93, and 0.95. On experimental data, we validated MS2LDA 2.0 by identifying substructures of pesticides spiked into a biological matrix and demonstrated its discovery potential by annotating previously uncharacterized fungal natural products. Together with the new visualization app and MassQL-searchable MotifDB, we anticipate that MS2LDA 2.0 will boost the identification of novel chemistry and hidden patterns in mass spectrometry.