The goal of this project was to build an ontology to represent chemical concepts that are currently important to the description of PubChem data. Correct semantic annotation of this data improves its accuracy, findability and reusability. The ontology was created by extracting critically evaluated term definitions from published IUPAC recommendations with a focus on accurate translation of the scope and richness of the associated metadata. A list of terms was identified by PubChem through analysis of a large text corpus from the area of health and safety. In order to organize the terms to be extracted from published recommendations in Pure and Applied Chemistry (PAC), and link them to appropriate definitions, a MySQL database was set up. Recommended definitions of terms were identified by searching PAC recommendations by division. Ontology entries were classified using the structure of the term definitions as determined by IUPAC guidelines for creating recommendations published in PAC. The poster will discuss i) show how existing IUPAC recommended term definitions can be converted to an ontology, ii) understand how IUPAC recommendation guidelines can be leveraged as descriptors for ontological terms, and iii) show how the terms could be used in PubChem to annotate safety information.

Leveraging IUPAC recommendations for the ontological description of PubChem Data

256th National Meeting (2018)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.