• Deposited (published) dataset (≤ 1Gbyte per set)
  • Using CML where possible
  • Dataset assigned a handle (≡ DOI)
  • + metadata (DC, RDF), generated from
  • automated scripts
  • + injection via portal
• DSpace repository has >20,000 entries over six years
  • Student tool for course/project work
  • Can be harvested/re-injected into other repositories ...
• Chempound: where RDF allows SPARQL semantic queries of data.
• Figshare: API for injecting data on molecules giving added semantic value
  • Concept of a DOI for collections of data handles.

Downing et al; "SPECTRa: The Deposition and Validation of Primary Chemistry Research Data in Digital Repositories", doi: 10.1021/ci7004737