In addition to known molecules, it is also possible to explore substructures and identify related analogues, including ones that are not yet annotated.
Currently, these searches are supported for ~200,000 unique molecular structures derived from over 1.5 million reference MS/MS spectra.
Where has this molecule been detected before across samples, organisms, body parts, and environments?
With StructureMASST, you can explore this directly by entering a molecule name and running a search in your browser.
🔗 structure-masst.gnps2.org
📄 www.nature.com/articles/s41...
The interface is designed so that no mass spectrometry expertise is required, making it easy to examine how molecules, substructures, and related analogues are distributed across plants, animals, specific biofluids and tissues, and environments.
I am convinced that tools like this will help reveal patterns across biological systems that no single lab could investigate on its own. I hope others find it as useful and interesting to explore as I do.
#metabolomics #massspectrometry #opendata #cheminformatics
The tool searches #metabolomics #MSMS datasets across the largest public metabolomics repositories – MetaboLights, Metabolomics Workbench, NORMAN/DSFP, and GNPS/MassIVE – and is based on the harmonized Pan-ReDU resource.
I would like to thank all co-authors – especially @pieterdorrestein.bsky.social and @mingxunwang.bsky.social – the maintainers of these repositories and everyone contributing raw data and metadata to the public domain. Such integrative analyses are only possible because of these collective efforts.
