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The semantic grid and chemistry: experiences with CombeChem

The semantic grid and chemistry: experiences with CombeChem
The semantic grid and chemistry: experiences with CombeChem
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.
combechem, semantic web, RDF, ontology, chemistry
84-101
Taylor, Kieron
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Essex, J.W.
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Frey, Jeremy G.
ba60c559-c4af-44f1-87e6-ce69819bf23f
Mills, H.R.
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Hughes, G.
d6e5663c-3c56-49f7-b1c5-0cecd97322a3
Zaluska, E.J.
43f6a989-9542-497e-bc9d-fe20f03cad35
Taylor, Kieron
2bdcbf3b-e806-4e07-9999-021045309472
Essex, J.W.
1f409cfe-6ba4-42e2-a0ab-a931826314b5
Frey, Jeremy G.
ba60c559-c4af-44f1-87e6-ce69819bf23f
Mills, H.R.
0de65122-5942-405d-93fe-047746d8539c
Hughes, G.
d6e5663c-3c56-49f7-b1c5-0cecd97322a3
Zaluska, E.J.
43f6a989-9542-497e-bc9d-fe20f03cad35

Taylor, Kieron, Essex, J.W., Frey, Jeremy G., Mills, H.R., Hughes, G. and Zaluska, E.J. (2006) The semantic grid and chemistry: experiences with CombeChem. Web Semantics, 4 (2), 84-101. (doi:10.1016/j.websem.2006.03.003).

Record type: Article

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.

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More information

Published date: 2006
Keywords: combechem, semantic web, RDF, ontology, chemistry
Organisations: Web & Internet Science

Identifiers

Local EPrints ID: 262505
URI: http://eprints.soton.ac.uk/id/eprint/262505
PURE UUID: 942500ec-d349-4431-a33e-3fcc9115b68b
ORCID for J.W. Essex: ORCID iD orcid.org/0000-0003-2639-2746
ORCID for Jeremy G. Frey: ORCID iD orcid.org/0000-0003-0842-4302

Catalogue record

Date deposited: 04 May 2006
Last modified: 03 Dec 2019 02:07

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