Computational Chemistry Data Management Platform Based on the Semantic Web

Document Type

Article

Publication Date

1-12-2017

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.

Publication Title

Journal of Physical Chemistry A

Volume

121

Issue

1

First Page

298

Last Page

307

Digital Object Identifier (DOI)

10.1021/acs.jpca.6b10489

PubMed ID

27936706

ISSN

10895639

E-ISSN

15205215

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