Redesigning the Materials and Catalysts Database Construction Process Using Ontologies

Materials and catalyst informatics are emerging fields that are a result of shifts in terms of how materials and catalysts are discovered in the fields of materials science and catalysis. However, these fields are not reaching their full potential due to issues related to database creation and curation. Issues such as lack of uniformity, data selectivity, and the presence of bias affect the quality and usefuless of materials databases, especially when attempting to search for materials descriptors. Without uniform rules and frameworks, databases are limited in use outside of the intent of the creators of the database. Ontologies are therefore investigated as a means of redesigning the way materials and catalysts databases are designed and created. In particular, an ontology consisting of information found within the periodic table as well as commonly used related data is constructed and applied toward the search for materials descriptors. Additional ontologies are also developed for two databases-a database consisting of computational data related to perovskites and a database consisting of experimental data related to oxidative coupling of methane (OCM) catalysts-in order to investigate the impact of merging ontologies.