Integration of oreChem with the eCrystals repository for crystal structures
Integration of oreChem with the eCrystals repository for crystal structures
This paper describes the integration of the oreChem Core Ontology (CO), a top-level ontology for the description of the planning and enactment of scientific methods, with the eCrystals repository for crystal structures. Records in the eCrystals repository constitute all fundamental and derived data that is obtained as the result of the execution of a crystal structure determination workflow. However, without a machine-readable description of the methodology, the provenance of data in the eCrystals repository cannot be determined. To facilitate the discovery and reuse of data in the correct context, we have described the eCrystals workflow using the CO.
Borkum, Mark
543e729a-8426-4254-9c34-0eb747e617b6
Coles, Simon J.
3116f58b-c30c-48cf-bdd5-397d1c1fecf8
Frey, Jeremy G.
ba60c559-c4af-44f1-87e6-ce69819bf23f
December 2009
Borkum, Mark
543e729a-8426-4254-9c34-0eb747e617b6
Coles, Simon J.
3116f58b-c30c-48cf-bdd5-397d1c1fecf8
Frey, Jeremy G.
ba60c559-c4af-44f1-87e6-ce69819bf23f
Borkum, Mark, Coles, Simon J. and Frey, Jeremy G.
(2009)
Integration of oreChem with the eCrystals repository for crystal structures.
9th UK e-Science All Hands Meeting, Oxford, United Kingdom.
07 - 09 Dec 2009.
3 pp
.
Record type:
Conference or Workshop Item
(Paper)
Abstract
This paper describes the integration of the oreChem Core Ontology (CO), a top-level ontology for the description of the planning and enactment of scientific methods, with the eCrystals repository for crystal structures. Records in the eCrystals repository constitute all fundamental and derived data that is obtained as the result of the execution of a crystal structure determination workflow. However, without a machine-readable description of the methodology, the provenance of data in the eCrystals repository cannot be determined. To facilitate the discovery and reuse of data in the correct context, we have described the eCrystals workflow using the CO.
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WedT2BorkumIntegration.pdf
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Published date: December 2009
Venue - Dates:
9th UK e-Science All Hands Meeting, Oxford, United Kingdom, 2009-12-07 - 2009-12-09
Organisations:
Electronics & Computer Science, Computational Systems Chemistry
Identifiers
Local EPrints ID: 360460
URI: http://eprints.soton.ac.uk/id/eprint/360460
PURE UUID: fdc595b7-b42d-4197-98c7-187f69e5558e
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Date deposited: 06 Jan 2014 12:47
Last modified: 15 Mar 2024 03:01
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Author:
Mark Borkum
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