Structure-centric searching enables global mapping of the public metabolome
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.
Authors
- Lindsey A. Burnett (ORCID: https://orcid.org/0000-0002-6430-4498)
- Yasin El Abiead (ORCID: https://orcid.org/0000-0003-4392-7706)
- Daniel Petras (ORCID: https://orcid.org/0000-0002-6561-3022)
- Eoin Fahy (ORCID: https://orcid.org/0000-0003-3196-522X)
- M. C. Wang
- Jeong In Seo (ORCID: https://orcid.org/0000-0003-0365-925X)
- Juan Antonio Vizcaíno (ORCID: https://orcid.org/0000-0002-3905-4335)
- Harsha Gouda (ORCID: https://orcid.org/0000-0003-4511-5875)
- Julius Agongo
- Helena Mannochio-Russo (ORCID: https://orcid.org/0000-0002-4961-2353)
- Nikiforos Alygizakis (ORCID: https://orcid.org/0000-0002-5727-4999)
- Shipei Xing (ORCID: https://orcid.org/0000-0001-6227-6959)
- Özgür Yürekten (ORCID: https://orcid.org/0000-0001-8473-1713)
- Kine Eide Kvitne (ORCID: https://orcid.org/0000-0001-8118-7660)
- Pieter C. Dorrestein (ORCID: https://orcid.org/0000-0002-3003-1030)
- Vincent Charron‐Lamoureux (ORCID: https://orcid.org/0000-0001-9440-7036)
- Simone Zuffa (ORCID: https://orcid.org/0000-0001-7237-3402)
- Victoria Deleray (ORCID: https://orcid.org/0009-0002-3201-2578)
- Andres Mauricio Caraballo Rodriguez
- Haoqi Nina Zhao
- Abzer K Pakkir Shah
- Thomas Payne
- Ipsita Mohany
- Jasmine Zemlin
- Jarmo-Charles Kalinski
- Shankar Subramaniam
- Wilhan Donizete Gonçalves Nunes (ORCID: https://orcid.org/0000-0002-0609-6678)
- Michael Strobel
- Abubaker Patan
- Jeremy Carver
- Cristina Bez
Institutions
- University of California, Riverside (US)
- European Bioinformatics Institute (GB)
- Pennsylvania State University (US)
- San Diego Supercomputer Center (US)
- Rhodes University (ZA)
- University of California San Diego (US)
- Environmental Institute (SK)
- University of Montana (US)
- University of Tübingen (DE)
- International Centre for Genetic Engineering and Biotechnology (IT)
- BOKU University (AT)
Publication Details
- Journal
- Nature Biotechnology
- Published
- 2026-04-15
- DOI
- https://doi.org/10.1038/s41587-026-03082-8
- Primary Topic
- Metabolomics and Mass Spectrometry Studies
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- Österreichischen Akademie der Wissenschaften
- National Institute of Diabetes and Digestive and Kidney Diseases