Report on Chemistry Teaching/Research Data and Institutional Repositories

The JISC-funded SPECTRa project has released Project SPECTRa (Submission, Preservation and Exposure of Chemistry Teaching and Research Data): JISC Final Report, March 2007.

Here’s an excerpt from the Executive Summary:

Project SPECTRa’s principal aim was to facilitate the high-volume ingest and subsequent reuse of experimental data via institutional repositories, using the DSpace platform, by developing Open Source software tools which could easily be incorporated within chemists’ workflows. It focussed on three distinct areas of chemistry research—synthetic organic chemistry, crystallography and computational chemistry.

SPECTRa was funded by JISC’s Digital Repositories Programme as a joint project between the libraries and chemistry departments of the University of Cambridge and Imperial College London, in collaboration with the eBank UK project. . . .

Surveys of chemists at Imperial and Cambridge investigated their current use of computers and the Internet and identified specific data needs. The survey’s main conclusions were:

  • Much data is not stored electronically (e.g. lab books, paper copies of spectra)
  • A complex list of data file formats (particularly proprietary binary formats) being used
  • A significant ignorance of digital repositories
  • A requirement for restricted access to deposited experimental data

Distributable software tool development using Open Source code was undertaken to facilitate deposition into a repository, guided by interviews with key researchers. The project has provided tools which allow for the preservation aspects of data reuse. All legacy chemical file formats are converted to the appropriate Chemical Markup Language scheme to enable automatic data validation, metadata creation and long-term preservation needs. . . .

The deposition process adopted the concept of an "embargo repository" allowing unpublished or commercially sensitive material, identified through metadata, to be retained in a closed access environment until the data owner approved its release. . . .

Among the project’s findings were the following:

  • it has integrated the need for long-term management of experimental chemistry data with the maturing technology and organisational capability of digital repositories;
  • scientific data repositories are more complex to build and maintain than are those designed primarily for text-based materials;
  • the specific needs of individual scientific disciplines are best met by discipline-specific tools, though this is a resource-intensive process;
  • institutional repository managers need to understand the working practices of researchers in order to develop repository services that meet their requirements;
  • IPR issues relating to the ownership and reuse of scientific data are complex, and would benefit from authoritative guidance based on UK and EU law.
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