title: Computational Chemistry Data Management Platform Based on the Semantic Web.
abstract: This paper presents a formal data publishing platform for computational chemistry using semantic web technologies. This platform encapsulates computational chemistry data from a variety of packages in an Extensible Markup Language (XML) file called CSX (Common Standard for eXchange). On the basis of a Gainesville Core (GC) ontology for computational chemistry, a CSX XML file is converted into the JavaScript Object Notation for Linked Data (JSON-LD) format using an XML Stylesheet Language Transformation (XSLT) file. Ultimately the JSON-LD file is converted to subject-predicate-object triples in a Turtle (TTL) file and published on the web portal. By leveraging semantic web technologies, we are able to place computational chemistry data onto web portals as a component of a Giant Global Graph (GGG) such that computer agents, as well as individual chemists, can access the data.
authors.affiliation: Chemical Semantics Inc. , 2772 NW 43rd Street, Suite B1, Gainesville, Florida 32606, United States.
authors.forename: Bing
authors.initials: B
authors.lastname: Wang
authors.affiliation: Chemical Semantics Inc. , 2772 NW 43rd Street, Suite B1, Gainesville, Florida 32606, United States.
authors.forename: Paul A
authors.initials: PA
authors.lastname: Dobosh
authors.affiliation: Department of Chemistry, University of North Florida , Jacksonville, Florida 32224, United States.
authors.forename: Stuart
authors.identifier: http://orcid.org/0000-0002-0703-7776
authors.initials: S
authors.lastname: Chalk
authors.affiliation: Chemical Semantics Inc. , 2772 NW 43rd Street, Suite B1, Gainesville, Florida 32606, United States.
authors.forename: Mirek
authors.initials: M
authors.lastname: Sopek
authors.affiliation: Chemical Semantics Inc. , 2772 NW 43rd Street, Suite B1, Gainesville, Florida 32606, United States.
authors.forename: Neil S
authors.identifier: http://orcid.org/0000-0001-7705-4873
authors.initials: NS
authors.lastname: Ostlund