title: Digital data repositories in chemistry and their integration with journals and electronic notebooks.
abstract: We discuss the concept of recasting the data-rich scientific journal article into two components, a narrative and separate data components, each of which is assigned a persistent digital object identifier. Doing so allows each of these components to exist in an environment optimized for purpose. We make use of a poorly-known feature of the handle system for assigning persistent identifiers that allows an individual data file from a larger file set to be retrieved according to its file name or its MIME type. The data objects allow facile visualization and retrieval for reuse of the data and facilitates other operations such as data mining. Examples from five recently published articles illustrate these concepts.
authors.affiliation: High Performance Computing Unit, ICT Division, Imperial College London , South Kensington Campus, London SW7 2AZ, United Kingdom.
authors.forename: Matthew J
authors.initials: MJ
authors.lastname: Harvey
authors.forename: Nicholas J
authors.initials: NJ
authors.lastname: Mason
authors.forename: Henry S
authors.initials: HS
authors.lastname: Rzepa
mesh_terms: D002621:Chemistry / Q000295:instrumentation / Q000379:methods; D057225:Data Mining; D001330:Electronic Data Processing; D006801:Humans; D016247:Information Storage and Retrieval; D010506:Periodicals as Topic; D011643:Publishing