Pierre-Marie Allard · @grndstt
149 followers · 142 posts · Server fosstodon.orgENPKG integrates or is built on many computational metabolomics tools, such as #LOTUS, #SIRIUS, #GNPS, #matchms, #spec2vec, #GNPSDashboard, or #MassQL! A big thank you to the people behind them 🙏
➡ More info in the preprint: https://doi.org/10.26434/chemrxiv-2023-sljbt
#lotus #sirius #GNPS #matchms #spec2vec #gnpsdashboard #massql
Johannes Rainer · @jorainer
155 followers · 85 posts · Server fosstodon.org@DataScienceNot2 never to late to change/try things ☺️ maybe some helpful links for the future:
https://jorainer.github.io/metabolomics2018/xcms-preprocessing.html
https://jorainer.github.io/SpectraTutorials/
https://jorainer.github.io/MetaboAnnotationTutorials/
And if you love #Python https://github.com/RforMassSpectrometry/Spectripy to integrate with #matchms from @me_datapoint