Standard information systems for the chemical and materials sciences are almost entirely predicated on the notion of chemical structure and composition as the unique criterion of identity, which also encodes properties.However, the properties of many extended materials, such as polymers (including coordination polymers) are not comprehensible on the basis of their chemical structure and composition alone � rather they are often determined by the provenance and processing history of a material. The melting points of polymers, for example, can be significantly changed through a simple post-processing step such as compounding � this changes property-determining intermolecular interactions rather than fundamental chemistry and as such is not encoded by simple structure representations.This, in turn, means that chemical and process descriptions need to be interoperable and associable with chemical objects. Ontologies map particularly well onto the problem of developing integrated chemical and process representation of entities and can be used to develop complete provenance traces of materials.In this talk, we will discuss our approach to developing such representations and how they can be leveraged for multiple purposes in materials information systems.

Ontology-driven information system for chemical and materials science

247th National Meeting (2014)

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