Metalorganic frameworks � a subset of coordination polymers - are currently a hot topic in chemical and materials research. They have some of the highest recorded surface areas and are finding applications in gas storage, catalysis and biosensing areas.Significant repositories of both physical MOF collections and data about MOFs (whether experimentally determined or computed) are currently being assembled by the research community and informatics systems for the retrieval of appropriate information associated with these compounds are required. However, informatics issues associated with MOFs remain to be resolved. For example, there are currently no internationally accepted naming conventions or topology descriptions despite a first recommendation by IUPAC, which was recently published.The formal and ontology-driven representation of MOFs, their structural features as well as their synthetic histories, will go some way towards overcoming  challenges in information retrieval associated with these compounds and may also facilitate greater MOF data interoperability and re-use.This talk will illustrate our approach to the development of such representations and will illustrate, how these representations can be leveraged in a number of application contexts.

Development of formal representations of the synthesis and processing histories of metal-organic frameworks (MOFs) using the ChemAxiom, ChEBI, CMO, and CHEMINF ontologies

247th National Meeting (2014)

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