The Crystallographic Information File (CIF) format is a specification rich with data and metadata about a crystal structure.  It has become an important part of the CCDC's curation of crystal structure information within in the CSD and a benchmark by which authors can and must submit their data to the CSD.<br/><br/>The CIF format is built upon a broad collection of data dictionaries overseen by the ICUR Committee for the Maintenance of the CIF Standard (COMCIFS).  The open development/extension of the CIF specification co-ordinated by COMCIFS has allowed the crystallography community to trust CIF as an important mechanism to share crystallography data in a standard way.<br/><br/>This presentation will focus on the translation of the data dictionaries to ontological terms such that the data in CIF files can be represented semantically.  As a result each piece of data and metadata can be represented as a Resource Description Framework (RDF) triple - statements that link a subject (s) using a predicate (p) to an object (o).  CIF files from the CSD educational dataset were converted to JSON-LD files (a representation of RDF) and imported into a graph database.  SPARQL queries were written to extract crystallographic features from the triple store data to evaluate the potential of the semantic representation of the CIF to elucidate additional information about crystal structures.

Semantic representation of CIF files: Mining crystal structures in the CSD

2019 Fall National Meeting

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