With the myriad of current chemical structure formats it is clear that there are many types of data that scientists find important to represent the structures of chemical entities.  Taking inspiration from the work on the development of InChI, the use of layers for capturing different types of structural data is explored by encoding such data in Javascript Object Notation for Linked-Data (JSON-LD), the W3C format for storing Resource Description Format (RDF) data in JSON.<br/><br/>This presentation will discuss the basic format for JSON-LD files and how different structural features, e.g. atoms, bonds, positions, etc. can be represented.  To evaluate the data layers needed using such an approach, current common structure formats are compared.  A structure for the JSON-LD format is proposed whereby layers of additional (optional) data about a structure are added as objects in the JSON-LD file.  Finally, the potential of this idea to be used as the basis for semantic reasoning is discussed.

Open semantic chemical structures: Ideas on the use of JSON-LD for representation of chemical entities

254th National Meeting (2017)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.