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Download Hi-Res ImageDownload to MS-PowerPointCite This:J. Chem. Inf. Model. 2008, 48, 8, 1571-1581
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SPECTRa: The Deposition and Validation of Primary Chemistry Research Data in Digital Repositories

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Unilever Centre for Molecular Informatics, Department of Chemistry, Cambridge University, Lensfield Road, Cambridge CB2 1EW, U.K., Cambridge University Library, Cambridge University, West Road, Cambridge CB3 9DR, U.K., Department of Chemistry, Imperial College London, Exhibition Road, London SW7 2AY, U.K., and Imperial College Library and High Performance Computing Unit, ICT, Imperial College London, Exhibition Road, London SW7 2AZ, U.K.
* Corresponding author e-mail: [email protected]
†Department of Chemistry, Cambridge University.
‡Cambridge University Library, Cambridge University.
§Department of Chemistry, Imperial College London.
∥Imperial College Library, Imperial College London.
⊥High Performance Computing Unit, ICT, Imperial College London.
Cite this: J. Chem. Inf. Model. 2008, 48, 8, 1571–1581
Publication Date (Web):July 29, 2008
https://doi.org/10.1021/ci7004737
Copyright © 2008 American Chemical Society
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Abstract

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The SPECTRa (Submission, Preservation and Exposure of Chemistry Teaching and Research Data) project has investigated the practices of chemists in archiving and disseminating primary chemical data from academic research laboratories. To redress the loss of the large amount of data never archived or disseminated, we have developed software for data publication into departmental and institutional Open Access digital repositories (DSpace). Data adhering to standard formats in selected disciplines (crystallography, NMR, computational chemistry) is transformed to XML (CML, Chemical Markup Language) which provides added validation. Context-specific chemical metadata and persistent Handle identifiers are added to enable long-term data reuse. It was found essential to provide an embargo mechanism, and policies for operating this and other processes are presented.

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