title: Standards-based curation of a decade-old digital repository dataset of molecular information.
abstract: BACKGROUND
  The desirable curation of 158,122 molecular geometries derived from the NCI set of reference molecules together with associated properties computed using the MOPAC semi-empirical quantum mechanical method and originally deposited in 2005 into the Cambridge DSpace repository as a data collection is reported.
  
  
  RESULTS
  The procedures involved in the curation included annotation of the original data using new MOPAC methods, updating the syntax of the CML documents used to express the data to ensure schema conformance and adding new metadata describing the entries together with a XML schema transformation to map the metadata schema to that used by the DataCite organisation. We have adopted a granularity model in which a DataCite persistent identifier (DOI) is created for each individual molecule to enable data discovery and data metrics at this level using DataCite tools.
  
  
  CONCLUSIONS
  We recommend that the future research data management (RDM) of the scientific and chemical data components associated with journal articles (the "supporting information") should be conducted in a manner that facilitates automatic periodic curation. Graphical abstractStandards and metadata-based curation of a decade-old digital repository dataset of molecular information.
authors: High Performance Computing Service, Imperial College London, London, SW7 2AZ UK.
authors: Matthew J
authors: MJ
authors: Harvey
authors: Department of Chemistry, Imperial College London, South Kensington Campus, London, SW7 2AZ UK.
authors: Nicholas J
authors: NJ
authors: Mason
authors: High Performance Computing Service, Imperial College London, London, SW7 2AZ UK.
authors: Andrew
authors: A
authors: McLean
authors: Department of Chemistry, Centre for Molecular Informatics, Lensfield Road, Cambridge, CB2 1EW UK.
authors: Peter
authors: P
authors: Murray-Rust
authors: Department of Chemistry, Imperial College London, South Kensington Campus, London, SW7 2AZ UK.
authors: Henry S
authors: 0000-0002-8635-8390
authors: HS
authors: Rzepa
authors: Stewart Computational Chemistry, 15210 Paddington Circle, Colorado Springs, CO 80921 USA.
authors: James J P
authors: JJ
authors: Stewart
keywords: Curation; Digital repositories; Metadata standards