title: Standards-based metadata procedures for retrieving data for display or mining utilizing persistent (data-DOI) identifiers.
abstract: BACKGROUND
  We describe three different procedures based on metadata standards for enabling automated retrieval of scientific data from digital repositories utilising the persistent identifier of the dataset with optional specification of the attributes of the data document such as filename or media type.
  
  
  RESULTS
  The procedures are demonstrated using the JSmol molecular visualizer as a component of a web page and Avogadro as a stand-alone modelling program. We compare our methods for automated retrieval of data from a standards-compliant data repository with those currently in operation for a selection of existing molecular databases and repositories.
  
  
  CONCLUSIONS
  Our methods illustrate the importance of adopting a standards-based approach of using metadata declarations to increase access to and discoverability of repository-based data. Graphical abstract.
authors.affiliation: High Performance Computing Service, Imperial College London, London, UK.
authors.forename: Matthew J
authors.identifier: 0000-0003-1797-3186
authors.initials: MJ
authors.lastname: Harvey
authors.affiliation: Department of Chemistry, Imperial College London, South Kensington Campus, London, SW7 2AZ UK.
authors.forename: Nicholas J
authors.identifier: 0000-0001-9475-0328
authors.initials: NJ
authors.lastname: Mason
authors.affiliation: High Performance Computing Service, Imperial College London, London, UK.
authors.forename: Andrew
authors.identifier: 0000-0002-1653-7430
authors.initials: A
authors.lastname: McLean
authors.affiliation: Department of Chemistry, Imperial College London, South Kensington Campus, London, SW7 2AZ UK.
authors.forename: Henry S
authors.identifier: 0000-0002-8635-8390
authors.initials: HS
authors.lastname: Rzepa
keywords: DOI; Data retrieval; Digital repository; Metadata standards