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The evolution of digital chemistry at Southampton

The evolution of digital chemistry at Southampton
The evolution of digital chemistry at Southampton
In this paper we take a historical view of e-Science and e-Research developments within the Chemical Sciences at the University of Southampton, showing the development of several stages of the evolving data ecosystem as Chemistry moves into the digital age of the 21st Century. We cover our research on aspects of the representation of chemical information in the context of the world wide web (WWW) and its semantic enhancement (the Semantic Web) and illustrate this with the example of the representation of quantities and units within the Semantic Web. We explore the changing nature of laboratories as computing power becomes increasing powerful and pervasive and specifically look at the function and role of electronic or digital notebooks. Having focussed on the creation of chemical data and information in context, we finish the paper by following the use and reuse of this data as facilitated by the features provided by digital repositories and their importance in facilitating the exchange of chemical information touching on the issues of open and or intelligent access to the data.
chemical information, digital, semantic web, context, Modelling, repositories
1868-1743
Bird, Colin
5880b548-6b24-4ae5-8b56-acced401f3e4
Coles, Simon J.
3116f58b-c30c-48cf-bdd5-397d1c1fecf8
Frey, Jeremy G.
ba60c559-c4af-44f1-87e6-ce69819bf23f
Bird, Colin
5880b548-6b24-4ae5-8b56-acced401f3e4
Coles, Simon J.
3116f58b-c30c-48cf-bdd5-397d1c1fecf8
Frey, Jeremy G.
ba60c559-c4af-44f1-87e6-ce69819bf23f

Bird, Colin, Coles, Simon J. and Frey, Jeremy G. (2015) The evolution of digital chemistry at Southampton. Molecular Informatics. (doi:10.1002/minf.201500008).

Record type: Article

Abstract

In this paper we take a historical view of e-Science and e-Research developments within the Chemical Sciences at the University of Southampton, showing the development of several stages of the evolving data ecosystem as Chemistry moves into the digital age of the 21st Century. We cover our research on aspects of the representation of chemical information in the context of the world wide web (WWW) and its semantic enhancement (the Semantic Web) and illustrate this with the example of the representation of quantities and units within the Semantic Web. We explore the changing nature of laboratories as computing power becomes increasing powerful and pervasive and specifically look at the function and role of electronic or digital notebooks. Having focussed on the creation of chemical data and information in context, we finish the paper by following the use and reuse of this data as facilitated by the features provided by digital repositories and their importance in facilitating the exchange of chemical information touching on the issues of open and or intelligent access to the data.

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Published date: 20 July 2015
Keywords: chemical information, digital, semantic web, context, Modelling, repositories
Organisations: Computational Systems Chemistry

Identifiers

Local EPrints ID: 381105
URI: https://eprints.soton.ac.uk/id/eprint/381105
ISSN: 1868-1743
PURE UUID: ac14e246-ad9b-481e-8005-9bd0526341bf
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: 22 Sep 2015 16:29
Last modified: 06 Jun 2018 13:18

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Contributors

Author: Colin Bird
Author: Simon J. Coles ORCID iD
Author: Jeremy G. Frey ORCID iD

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