Fig. 1

Overall workflow for BinDiscover database queries. a BinBase records observations from 156,174 metabolomic samples run on a GC–TOF mass spectrometer from 2005 to 2021. Corresponding biological metadata were curated and the resulting annotation table formed the basis of the exploratory webtool BinDiscover. b BinDiscover associates metabolite intensities across species, organs, and diseases. Established ontologies are used to order biological metadata for queries. For metabolites, we used the ClassyFire ontology to enable compound class-level queries. c Biological metadata are associated with all samples and are represented and can be queried via different ontology levels, such as “digestive system” or “bacteria”. Species, organ and disease ontologies are highlighted by colors