The University of Southampton
University of Southampton Institutional Repository

Integration of oreChem with the eCrystals repository for crystal structures

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
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, 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

PDF
WedT2BorkumIntegration.pdf - Other
Download (188kB)

More information

Published date: December 2009
Venue - Dates: 9th UK e-Science All Hands Meeting, United Kingdom, 2009-12-07 - 2009-12-09
Organisations: Electronics & Computer Science, Computational Systems Chemistry

Identifiers

Local EPrints ID: 360460
URI: https://eprints.soton.ac.uk/id/eprint/360460
PURE UUID: fdc595b7-b42d-4197-98c7-187f69e5558e
ORCID for Simon J. Coles: ORCID iD orcid.org/0000-0001-8414-9272
ORCID for Jeremy G. Frey: ORCID iD orcid.org/0000-0003-0842-4302

Catalogue record

Date deposited: 06 Jan 2014 12:47
Last modified: 06 Jun 2018 13:18

Export record

Download statistics

Downloads from ePrints over the past year. Other digital versions may also be available to download e.g. from the publisher's website.

View more statistics

Atom RSS 1.0 RSS 2.0

Contact ePrints Soton: eprints@soton.ac.uk

ePrints Soton supports OAI 2.0 with a base URL of https://eprints.soton.ac.uk/cgi/oai2

This repository has been built using EPrints software, developed at the University of Southampton, but available to everyone to use.

We use cookies to ensure that we give you the best experience on our website. If you continue without changing your settings, we will assume that you are happy to receive cookies on the University of Southampton website.

×