biostudies-literaturePascazio LCambridge TrustFitzwilliam College, University of CambridgeAlexander von Humboldt-StiftungNational Research Foundation SingaporeAlan Turing InstituteEngineering and Physical Sciences Research Council6569-6586https://www.ebi.ac.uk/biostudies/studies/S-EPMC10647085biostudies-literatureUnknown63(21)Web ontologies are important tools in modern scientific research because they provide a standardized way to represent and manage web-scale amounts of complex data. In chemistry, a semantic database for chemical species is indispensable for its ability to interrelate and infer relationships, enabling a more precise analysis and prediction of chemical behavior. This paper presents OntoSpecies, a web ontology designed to represent chemical species and their properties. The ontology serves as a core component of The World Avatar knowledge graph chemistry domain and includes a wide range of identifiers, chemical and physical properties, chemical classifications and applications, and spectral information associated with each species. The ontology includes provenance and attribution metadata, ensJournal of chemical information and modelingChemical Species Ontology for Data Integration and Knowledge Discovery.PMC10647085EP/W037211/1Naseri AKraft MAkroyd JRihm SPascazio LMosbach SfalseChemical Species Ontology for Data Integration and Knowledge Discovery.Web ontologies are important tools in modern scientific research because they provide a standardized way to represent and manage web-scale amounts of complex data. In chemistry, a semantic database for chemical species is indispensable for its ability to interrelate and infer relationships, enabling a more precise analysis and prediction of chemical behavior. This paper presents OntoSpecies, a web ontology designed to represent chemical species and their properties. The ontology serves as a core component of The World Avatar knowledge graph chemistry domain and includes a wide range of identifiers, chemical and physical properties, chemical classifications and applications, and spectral information associated with each species. The ontology includes provenance and attribution metadata, ens2023-01-01T00:00:00Z2023 Nov2026-06-01T08:38:44.65Z2025-04-06T15:29:14.711ZS-EPMC106470853788364910.1021/acs.jcim.3c00820