title: SPECTRa: the deposition and validation of primary chemistry research data in digital repositories.
abstract: 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.
authors.affiliation: Unilever Centre for Molecular Informatics, Department of Chemistry, Cambridge University, Lensfield Road, Cambridge, U.K.
authors.forename: Jim
authors.initials: J
authors.lastname: Downing
authors.forename: Peter
authors.initials: P
authors.lastname: Murray-Rust
authors.forename: Alan P
authors.initials: AP
authors.lastname: Tonge
authors.forename: Peter
authors.initials: P
authors.lastname: Morgan
authors.forename: Henry S
authors.initials: HS
authors.lastname: Rzepa
authors.forename: Fiona
authors.initials: F
authors.lastname: Cotterill
authors.forename: Nick
authors.initials: N
authors.lastname: Day
authors.forename: Matt J
authors.initials: MJ
authors.lastname: Harvey
mesh_terms: D020650:Combinatorial Chemistry Techniques; D018360:Crystallography, X-Ray; D008958:Models, Molecular; D012984:Software