New #matchms release (0.31)🚀

With functionalities that were on our TODO list for a looooong time: Flash Entropy and BLINK scores! The new "FlashSimilarity" allows computing modified cosine, spectral entropy etc., about 100x faster (or more if you use Linux).

#Python #opensource #massspec

GitHub - rformassspectrometry/SpectriPy: Interfacing R's Spectra package with the Python world. Interfacing R's Spectra package with the Python world. - rformassspectrometry/SpectriPy

Combining #rstats and #Python for #MassSpectrometry data analysis is the way to go!

github.com/rformassspec...

supports (for now) #matchms and #spectrum_utils #Python libraries

@jorainer.bsky.social and @philouail.bsky.social gave a great overview of the ecosystem around #RforMassSpectrometry and #XCMS!

#MetSoc25
I am super glad they now also provide options to combine with #Python and #matchms (thanks🙏)

Slide from presentation of Steffen Neumann

Great keynote by @sneumann.bsky.social at #MetSoc25, strongly advocating for #opensource , data-sharing, and making things interoperable.

Glad to also spot #matchms in this universe :)

Many thanks to @me-datapoint.bsky.social and Julian Pollmann for organising the first ever #matchms (developers) #workshop in Düsseldorf! Let's build a #matchms #community to enable #Python-based local & customizable untargeted #metabolomics explorations 😎

#CompMetabolomics #MassSpec #community

@me-datapoint.bsky.social on molecular Fingerprints during the #matchms workshop @zdd-hsd.bsky.social

@jjjvanderhooft.bsky.social sharing his vision on #matchms during our developer workshop @zdd-hsd.bsky.social.

#opensource #Python #massspec

#matchms workshop in full swing!
Great fun to work with this fantastic group of people on improving, expanding, applying matchms for handling #massspec data in #Python.

Looking forward to attending the first ever #matchms workshop in Düsseldorf with many of my team members! 😎 #CompMetabolomics #MassSpec

If this works out, I can use this kernel to support #MatchMS Hungarian Cosine in #SimMS, and *that* would be cool. Some graph molecular comparison algorithms also rely on LSA, so lot's of #metabolomics people could benefit from this.

github.com/pangeai/simms

In the #BMD2024 #CompMetabolomics section, Rosina Torres Ortega gave a well-received talk on #MS2LDA substructure discovery! She presented our ongoing work to scale up, provide structural guides for annotation, and integrate the tool within the #matchms framework. Work with Jonas Dietrich! #ProudPI

Reproducible MS/MS library cleaning pipeline in matchms - Journal of Cheminformatics Mass spectral libraries have proven to be essential for mass spectrum annotation, both for library matching and training new machine learning algorithms. A key step in training machine learning models...

🚨 New Publication by our team 🚨Niek de Jonge, Florian Huber and collaborators Helge Hecht, Michael Strobel & Mingxun Wang introduced major filtering functionalities in #matchms: doi.org/10.1186/s133... #CompMetabolomics #massspectrometry #metabolomics

Preprint alert! 🎉 Check our latest #matchms based mass spectral library cleaning workflow here --> chemrxiv.org/engage/chemr... great effort by Niek de Jonge together with Helge Hecht and co-supervisor Florian Huber! 😎 #CompMetabolomics #massspectrometry #metabolomics