Towards an Ontology for Data-driven Discovery of New Materials

Abstract

Materials scientists and nano-technologists are struggling with the challenge of managing the large volumes of multivariate, multidimensional and mixed-media data sets being generated from the experimental, characterisation, testing and post-processing steps associated with their search for new materials. In addition, they need to access large publicly available databases containing: crystallographic structure data; thermodynamic data; phase stability data and ionic conduction data. Materials scientists are demanding data integration tools to enable them to search across these disparate databases and to correlate their experimental data with the public databases, in order to identify new fertile areas for searching. Systematic data integration and analysis tools are required to generate targeted experimental programs that reduce duplication of costly compound preparation, testing and characterisation. This paper presents MatOnto – an extensible ontology, based on the DOLCE upper ontology, that aims to represent structured knowledge about materials, their structure and properties and the processing steps involved in their composition and engineering. The primary aim of MatOnto is to provide a common, extensible model for the exchange, re-use and integration of materials science data and experimentation