The DSpace-based SPECTRa repository [24]. Each entry here is created from raw data files, and the metadata is added by post-processed recognition of regular patterns in the data, along with meta-data captured from the user or system at time of deposition. The resulting data-collection is identified with a unique handle, which can be resolved by the same resource as the digital object identifier (DOI) now ubiquitously used in journal articles such as the one you are current reading. A typical set of meta-data and raw data for the type of calculation reported in this article can be seen in Figure 3. The raw files themselves are associated with appropriate MIME types [25] to enable automated processing when downloaded. The entire collection is created automatically from the job submission portal used to create the data in the first place, ensuring it is as free of human error as possible. The unique molecule identifiers (the InChIKey) are captured as assigned to Dublin-core fields, and can also serve well as nodes in an RDF description [26], although Dspace itself cannot be used to invoke a semantic query based on such RDF declarations.
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