Our Prague #compMS Workshop hosted 100 researchers +online. It was a great success thanks to all presenters, participants, sponsors, and venue IOCB Prague. mzmine #SIRIUS_MS #matchms Wikidata The LOTUS Initiative GNPS - UC San Diego #massspec #metabolomics 1/n ...

#IDSM (the small-molecule database developed by ELIXIR Czech Republic) now also allows you to search for small molecules by their mass spectrum via #SPARQL. doi.org/10.1093/bioinf…

📢#Call for applications is open! 🤩Apply for the National ORD Prize 2024!🏆 👉ord.akademien-schweiz.ch/en/preis/ #openresearchdata #ord #prize #Switzerland

New publication "Sharing data, caring for collections. Open data on collection agents affiliated with the Museum für Naturkunde Berlin", a case study @mfnberlin to open up #collection data + link different entities using #Wikidata #LOD RIO Journal Pensoft doi.org/10.3897/rio.10…

Our preprint describes an MSn library, a high-throughput acquisition method, and a #CompMS pipeline powered by mzmine. Led by Corinna Brungs et al. we built the first #FAIR multi-stage fragmentation spectral tree library for >16,000 compounds. 1/n doi.org/10.26434/chemr…

I’m happy to share a preprint about our efficient MSn library building workflow. We developed a high-throughput method and mzmine pipeline to extract 1M spectra of >16,000 compounds; all accomplished in 12 days. Contact us to customize the MSnLib. doi.org/10.26434/chemr…

Happy to see plantMASST out (biorxiv.org/content/10.110…). It is a community-curated database of nearly 20,000 LC-MS/MS data files from ~2,800 plant species, making them searchable. This allows one to directly connect plant's metabolites to their taxonomic distribution [1/4]

#SIRIUSUpdate: We are thrilled to announce the release of #SIRIUS6 introducing new features to enhance your mass spectrometry analysis of small molecules. ⬇ github.com/sirius-ms/siri… #MSNovelist #API #UntargetedAnalysis #StructureElucidation #SmallMolecules #Release #ASMS2024

How didn't I know about the Wikipedia chemical structure explorer? It could be incredibly useful. wikipedia.cheminfo.org

Sebastian Böcker and Kai Dührkop travelled to Japan to present SIRIUS 6 in a workshop and a keynote talk at #Metabolomics2024. Make sure to get in touch with them to learn more about #SIRIUS6. ⬇ Download SIRIUS 6: github.com/sirius-ms/siri… #SIRIUS_MS #MetSoc2024 #SIRIUSEvents

Contributors from the Earth Metabolome Initiative World Biodiversity Forum #WBF2024 #Davos Universität Freiburg SIB

Excited to announce that our new paper on using sets of atomic invariants to enhance ML models for molecular property, binding affinity and reaction yield prediction is out now! Many thanks to Daniel Probst @[email protected] and Pierre Vandergheynst for the supervision and support! nature.com/articles/s4225…

Our article where we enhanced boilerplate GNNs with a set representation layer to push the SOTA (incl. large language models and specialised GNNs) has been released in Nature Machine Intelligence. Huge thanks to Maria Boulougouri and Pierre Vandergheynst nature.com/articles/s4225…

Untargeted metabolomics analyses to identify a new sweet compound released during post-fermentation maceration of wine. #FoodChem #MassSpec sciencedirect.com/science/articl…

Delighted to present our web interface for PubChemLite: pubchemlite.lcsb.uni.lu Beautifully designed by Valentin Groues from our BioCore Luxembourg Centre for Systems Biomedicine & featuring the #chemicalstripes of @DagnyAurich and predicted CCS from CCSbase UW XuLab + #PubChem we hope you will all enjoy!

I have an open position for a PhD student in molecular microbiology! The project is about the role of transcription factors during P. aeruginosa infections 🦠🧬. More details: imsb.ethz.ch/research/troui… Please share!

I'm hiring another postdoc for my starting lab at VIB-KU Leuven Center for Microbiology to study microbial carbon fixation! We'll be deriving how enzymes in marine microbes inadvertently form stable molecules that are sequestered long term in the ocean. jobs.vib.be/j/93444/postdo…

This could be a good time to remind those that may have not seen it before, that the reactome database at EMBL-EBI also has a library of open access icons reactome.org/icon-lib

Wikidata is a free and open knowledge base that can be read and edited by humans and machines. It acts as central storage for the structured data of Wikimedia projects like Wikipedia. Keep learning about this powerhouses behind Wikimedia projects ➡️ w.wiki/4TCt

I have an open Postdoc position in Molecular Systems Biology at ETH Zürich! The project is about the conservation of transcription factors functions between strains of Pseudomonas aeruginosa 🧬🦠 More details and application at: jobs.ethz.ch/job/view/JOPG_… Please share!