SPECTRa: The deposition and validation of primary chemistry research data in digital repositories

被引：38

作者：

Downing, Jim ^{[1
]}

Murray-Rust, Peter ^{[1
]}

Tonge, Alan P. ^{[1
]}

Morgan, Peter ^{[2
]}

Rzepa, Henry S. ^{[3
]}

Cotterill, Fiona ^{[4
]}

Day, Nick ^{[1
]}

Harvey, Matt J. ^{[5
]}

机构：

[1] Univ Cambridge, Dept Chem, Unilever Ctr Mol Informat, Cambridge CB2 1EW, England

[2] Univ Cambridge, Cambridge Univ Lib, Cambridge CB3 9DR, England

[3] Univ London Imperial Coll Sci Technol & Med, Dept Chem, London SW7 2AY, England

[4] Univ London Imperial Coll Sci Technol & Med, Imperial Coll Lib, London SW7 2AZ, England

[5] Univ London Imperial Coll Sci Technol & Med, High Performance Comp Unit, ICT, London SW7 2AZ, England

来源：

JOURNAL OF CHEMICAL INFORMATION AND MODELING | 2008年 / 48卷 / 08期

关键词：

D O I：

10.1021/ci7004737

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

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.

引用

页码：1571 / 1581

页数：11

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