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The semantic smart laboratory: a system for supporting the chemical eScientist

The semantic smart laboratory: a system for supporting the chemical eScientist
The semantic smart laboratory: a system for supporting the chemical eScientist
One goal of eScience is to enable the end-to-end publication of experiments and results. In the Combechem project we have developed an innovative human-centred system which captures the process of a chemistry experiment from plan to execution. The system comprises an electronic lab book replacement, which has been successfully trialled in a synthetic organic chemistry laboratory, and a flexible back-end storage system. Working closely with the users, we found that a light touch and a high degree of flexibility was required in the user interface. In this paper, we concentrate on the representation and storage of human-scale experiment metadata, introducing an ontology to describe the record of an experiment, and a storage system for the data from our lab book software. Just as the interfaces need to be flexible to cope with whatever a chemist wishes to record, so the back end solutions need to be similarly flexible to store any metadata that may be created. The storage system is based on Semantic Web technologies, such as RDF, and Web Services. It gives a much higher degree of flexibility to the type of metadata it can store, compared to the use of rigid relational databases.
smart labratory, semantic web, smart tea
1477-0520
3284-3293
Hughes, Gareth
281f0201-fc7e-40f3-8c11-5fb3b2cfccca
Mills, Hugo
6f5d757d-489c-43a5-9886-18600c038375
de Roure, David
02879140-3508-4db9-a7f4-d114421375da
Frey, Jeremy
ba60c559-c4af-44f1-87e6-ce69819bf23f
Moreau, Luc
033c63dd-3fe9-4040-849f-dfccbe0406f8
schraefel, m.c.
ac304659-1692-47f6-b892-15113b8c929f
Smith, Graham
f490019c-fdee-473a-bf9b-62be5505a206
Zaluska, Ed
43f6a989-9542-497e-bc9d-fe20f03cad35
Hughes, Gareth
281f0201-fc7e-40f3-8c11-5fb3b2cfccca
Mills, Hugo
6f5d757d-489c-43a5-9886-18600c038375
de Roure, David
02879140-3508-4db9-a7f4-d114421375da
Frey, Jeremy
ba60c559-c4af-44f1-87e6-ce69819bf23f
Moreau, Luc
033c63dd-3fe9-4040-849f-dfccbe0406f8
schraefel, m.c.
ac304659-1692-47f6-b892-15113b8c929f
Smith, Graham
f490019c-fdee-473a-bf9b-62be5505a206
Zaluska, Ed
43f6a989-9542-497e-bc9d-fe20f03cad35

Hughes, Gareth, Mills, Hugo, de Roure, David, Frey, Jeremy, Moreau, Luc, schraefel, m.c., Smith, Graham and Zaluska, Ed (2004) The semantic smart laboratory: a system for supporting the chemical eScientist. Organic and Biomolecular Chemistry, 2 (22), 3284-3293.

Record type: Article

Abstract

One goal of eScience is to enable the end-to-end publication of experiments and results. In the Combechem project we have developed an innovative human-centred system which captures the process of a chemistry experiment from plan to execution. The system comprises an electronic lab book replacement, which has been successfully trialled in a synthetic organic chemistry laboratory, and a flexible back-end storage system. Working closely with the users, we found that a light touch and a high degree of flexibility was required in the user interface. In this paper, we concentrate on the representation and storage of human-scale experiment metadata, introducing an ontology to describe the record of an experiment, and a storage system for the data from our lab book software. Just as the interfaces need to be flexible to cope with whatever a chemist wishes to record, so the back end solutions need to be similarly flexible to store any metadata that may be created. The storage system is based on Semantic Web technologies, such as RDF, and Web Services. It gives a much higher degree of flexibility to the type of metadata it can store, compared to the use of rigid relational databases.

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More information

Published date: 2004
Keywords: smart labratory, semantic web, smart tea
Organisations: Web & Internet Science, Agents, Interactions & Complexity, Computational Systems Chemistry

Identifiers

Local EPrints ID: 260099
URI: https://eprints.soton.ac.uk/id/eprint/260099
ISSN: 1477-0520
PURE UUID: e4431172-8160-464a-85e9-787f987f8cfe
ORCID for David de Roure: ORCID iD orcid.org/0000-0001-9074-3016
ORCID for Jeremy Frey: ORCID iD orcid.org/0000-0003-0842-4302
ORCID for Luc Moreau: ORCID iD orcid.org/0000-0002-3494-120X

Catalogue record

Date deposited: 11 Nov 2004
Last modified: 06 Jun 2018 13:20

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Contributors

Author: Gareth Hughes
Author: Hugo Mills
Author: David de Roure ORCID iD
Author: Jeremy Frey ORCID iD
Author: Luc Moreau ORCID iD
Author: m.c. schraefel
Author: Graham Smith
Author: Ed Zaluska

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