Redesigning the Materials and Catalysts Database Construction Process Using Ontologies

Area of Science:

• Materials Science
• Catalysis
• Cheminformatics
• Computational Materials Science

Background:

• Materials and catalyst informatics are advancing materials discovery but face challenges in database creation and curation.
• Issues like lack of uniformity, data selectivity, and bias limit the quality and utility of current materials databases.
• Existing databases lack standardized frameworks, restricting their use beyond the creators' original intent.

Purpose of the Study:

• To investigate the use of ontologies for redesigning the creation and design of materials and catalyst databases.
• To develop and apply ontologies to improve the searchability of materials descriptors.
• To assess the impact of merging ontologies on database usability, particularly for computational and experimental data.

Main Methods:

• Construction of an ontology based on periodic table information and related data for materials descriptor searching.
• Development of ontologies for a perovskite computational database and an oxidative coupling of methane (OCM) catalyst experimental database.
• Investigation of the effects of merging these developed ontologies.

Main Results:

• Ontologies provide a framework for standardized data representation in materials and catalyst informatics.
• The developed ontologies facilitate more effective searching and retrieval of materials descriptors.
• Merging ontologies demonstrates potential for integrating diverse datasets, improving overall database utility.

Conclusions:

• Ontologies are crucial for overcoming limitations in current materials and catalyst databases.
• Standardized ontologies enhance data uniformity, reduce bias, and improve search capabilities.
• This work provides a foundation for more robust and interoperable materials and catalyst informatics systems.