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The Semantic Grid and Chemistry: Experiences with CombeChem

22 Pages Posted: 10 Jul 2018 First Look: Accepted

See all articles by K. Taylor

K. Taylor

University of Southampton - Department of Electronics and Computer Science

J. W. Essex

University of Southampton - School of Chemistry

J. G. Frey

University of Southampton - School of Chemistry

H. R. Mills

University of Southampton - School of Electronics and Computer Science (ECS)

G. Hughes

University of Southampton - School of Electronics and Computer Science (ECS)

E. J. Zaluska

University of Southampton - School of Electronics and Computer Science (ECS)

Abstract

The Combechem e-Science project has demonstrated the advantages of using Semantic Web technology, in particular RDF and the associated triplestores, to describe and link diverse and complex chemical information, covering the whole process of the generation of chemical knowledge from inception in the synthetic chemistry laboratory, through analysis of the materials made which generates physical measurements, computations based on this data to develop interpretations, and the subsequent dissemination of the knowledge gained. The RDF descriptions employed allow for a uniform description of chemical data in a wide variety of forms including multimedia, and of the chemical processes both in the laboratory and in model building. The project successfully adopted a strategy of capturing semantic annotations at source and establishing schema and ontologies based closely on current operational practice in order to facilitate implementation and adoption. We illustrate this in the contexts of the synthetic organic chemistry laboratory with chemists at the bench, computational chemistry for modelling data, and the linking of chemical publications to the underlying results and data to provide the appropriate provenance. The resulting Semantic Data Grid comprises tens of millions of RDF triples across multiple stores representing complex chains of derived data with associated provenance.

Suggested Citation

Taylor, K. and Essex, J. W. and Frey, J. G. and Mills, H. R. and Hughes, G. and Zaluska, E. J., The Semantic Grid and Chemistry: Experiences with CombeChem (2006). Journal of Web Semantics First Look. Available at SSRN: https://ssrn.com/abstract=3199329 or http://dx.doi.org/10.2139/ssrn.3199329

K. Taylor (Contact Author)

University of Southampton - Department of Electronics and Computer Science ( email )

Southampton
United Kingdom

J. W. Essex

University of Southampton - School of Chemistry ( email )

University Road
Southampton, SO17 1BJ
United Kingdom

J. G. Frey

University of Southampton - School of Chemistry ( email )

University Road
Southampton, SO17 1BJ
United Kingdom

H. R. Mills

University of Southampton - School of Electronics and Computer Science (ECS) ( email )

University Road
Southampton
United Kingdom

G. Hughes

University of Southampton - School of Electronics and Computer Science (ECS)

University Road
Southampton
United Kingdom

E. J. Zaluska

University of Southampton - School of Electronics and Computer Science (ECS) ( email )

University Road
Southampton
United Kingdom

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