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Chemical information matters: an e-Research perspective on information and data sharing in the chemical sciences

Chemical information matters: an e-Research perspective on information and data sharing in the chemical sciences
Chemical information matters: an e-Research perspective on information and data sharing in the chemical sciences
Recently, a number of organisations have called for open access to scientific information and especially to the data obtained from publicly funded research, among which the Royal Society report and the European Commission press release are particularly notable. It has long been accepted that building research on the foundations laid by other scientists is both effective and efficient. Regrettably, some disciplines, chemistry being one, have been slow to recognise the value of sharing and have thus been reluctant to curate their data and information in preparation for exchanging it. The very significant increases in both the volume and the complexity of the datasets produced has encouraged the expansion of e-Research, and stimulated the development of methodologies for managing, organising, and analysing "big data". We review the evolution of cheminformatics, the amalgam of chemistry, computer science, and information technology, and assess the wider e-Science and e-Research perspective. Chemical information does matter, as do matters of communicating data and collaborating with data. For chemistry, unique identifiers, structure representations, and property descriptors are essential to the activities of sharing and exchange. Open science entails the sharing of more than mere facts: for example, the publication of negative outcomes can facilitate better understanding of which synthetic routes to choose, an aspiration of the Dial-a-Molecule Grand Challenge. The protagonists of open notebook science go even further and exchange their thoughts and plans. We consider the concepts of preservation, curation, provenance, discovery, and access in the context of the research lifecycle, and then focus on the role of metadata, particularly the ontologies on which the emerging chemical Semantic Web will depend. Among our conclusions, we present our choice of the "grand challenges" for the preservation and sharing of chemical information.
0306-0012
6754-6775
Bird, Colin
5880b548-6b24-4ae5-8b56-acced401f3e4
Frey, Jeremy G.
ba60c559-c4af-44f1-87e6-ce69819bf23f
Bird, Colin
5880b548-6b24-4ae5-8b56-acced401f3e4
Frey, Jeremy G.
ba60c559-c4af-44f1-87e6-ce69819bf23f

Bird, Colin and Frey, Jeremy G. (2013) Chemical information matters: an e-Research perspective on information and data sharing in the chemical sciences. Chemical Society Reviews, 42 (16), 6754-6775. (doi:10.1039/C3CS60050E). (PMID:23686012)

Record type: Article

Abstract

Recently, a number of organisations have called for open access to scientific information and especially to the data obtained from publicly funded research, among which the Royal Society report and the European Commission press release are particularly notable. It has long been accepted that building research on the foundations laid by other scientists is both effective and efficient. Regrettably, some disciplines, chemistry being one, have been slow to recognise the value of sharing and have thus been reluctant to curate their data and information in preparation for exchanging it. The very significant increases in both the volume and the complexity of the datasets produced has encouraged the expansion of e-Research, and stimulated the development of methodologies for managing, organising, and analysing "big data". We review the evolution of cheminformatics, the amalgam of chemistry, computer science, and information technology, and assess the wider e-Science and e-Research perspective. Chemical information does matter, as do matters of communicating data and collaborating with data. For chemistry, unique identifiers, structure representations, and property descriptors are essential to the activities of sharing and exchange. Open science entails the sharing of more than mere facts: for example, the publication of negative outcomes can facilitate better understanding of which synthetic routes to choose, an aspiration of the Dial-a-Molecule Grand Challenge. The protagonists of open notebook science go even further and exchange their thoughts and plans. We consider the concepts of preservation, curation, provenance, discovery, and access in the context of the research lifecycle, and then focus on the role of metadata, particularly the ontologies on which the emerging chemical Semantic Web will depend. Among our conclusions, we present our choice of the "grand challenges" for the preservation and sharing of chemical information.

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More information

e-pub ahead of print date: 20 May 2013
Published date: 21 August 2013
Organisations: Computational Systems Chemistry

Identifiers

Local EPrints ID: 354658
URI: https://eprints.soton.ac.uk/id/eprint/354658
ISSN: 0306-0012
PURE UUID: 159eb8cd-c78d-4265-ac54-9b1db3bb66ac
ORCID for Jeremy G. Frey: ORCID iD orcid.org/0000-0003-0842-4302

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Date deposited: 17 Jul 2013 15:16
Last modified: 06 Jun 2018 13:18

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