Applying the Semantic Web to Computational Chemistry
Dr. Neil S. Ostlund and Dr. Miroslaw Sopek
Chemical Semantics, Inc.
August 7, 2013
C2: 361 (Reading Room)
Abstract: The Semantic Web (Web of Data, Web of Meaning, Web 3.0) is a coming version of the World Wide Web that enables computers to find structured data on the web not just documents. This structuring of data uses standards that have been set by the World Wide Web Consortium (W3C) such as the Resource Description Framework (RDF), the Web Ontology Language (OWL) and the SPARQL Protocol And RDF Query language (SPARQL). The Semantic Web stores data in an RDF-graph form (Linked Data) related to what might be called a Giant Global Graph (GGG). RDF data has a (subject, predicate, object) triple form such as (methane, hasBondLength, 1.09). Such data is described by a vocabulary, set by the associated ontology, such that a search engine can find requisite data and possibly use inference to create new data (metadata).
Chemical Semantics is a new start-up devoted to bringing the Semantic Web to computational chemistry, to begin with, and other chemical results later. We are creating a prototype test bed that will allow computational chemists to publish the results of their computations (for example, structure, energies and wave functions of Ab Initio calculations) on servers (triple stores) holding RDF data. Subsequently, scientists will be able to search for their own and others results, using a SPARQL engine. We will report on the status of this effort.