MassBank

massbank.jpsite

Open source databases and tools for mass spectrometry reference spectra.

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Computational Biology

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2026-10-10

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1. ▲
   MoNA MassBank of North America mona.fiehnlab.ucdavis.edu

   site category #computational-biology link ↗

   Meta-database of metabolite mass spectra, metadata, and associated compounds.

   
2. ▲
   Metaspace metaspace2020.eu

   site category #biological-visualizations link ↗

   A platform for metabolite annotation of imaging mass spectrometry data.

   
3. ▲
   Open Babel openbabel.org

   site category #cheminformatics link ↗
4. ▲
   MLbase mlbase.org

   site category #bigdata link ↗

   distributed machine learning libraries for the BDAS stack.

5. ▲
   HMDB (Human Metabolome Database) hmdb.ca

   site category #computational-biology link ↗

   Comprehensive database of small molecule metabolites found in the human body.

6. ▲
   Casanovo Foundation github.com

   tool category #computational-biology link ↗

   Tandem mass-spectrometry proteomics foundation model that reuses a pretrained Casanovo spectrum encoder for spectrum quality, chimericity, and post-translational-modification prediction.

Computational Biology › Databases > Mass Spectra: “Open source databases and tools for mass spectrometry reference spectra.”