Structure-centric searching enables global mapping of the public metabolome.
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- Record sourced from PubMed, PMID 41986697.
- Also identified by DOI 10.1038/s41587-026-03082-8.
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Abstract
Searching and learning from aggregated public metabolomics data spanning thousands of studies remained largely inaccessible. Here we present StructureMASST, a web-based application enabling scalable, structure-centric searches across public metabolomics repositories using molecule names or chemical representations. It queries a precomputed knowledgebase of 2.19 billion spectral matches and 420 million metadata links, supports modification-tolerant and mass-shift searches, and maps chemical structures across taxonomy, biological context and environmental conditions to accelerate discovery.