Standards-based curation of a decade-old digital repository dataset of molecular information
| Autor: | James J. P. Stewart, Nicholas J. Mason, Matthew J. Harvey, Peter Murray-Rust, Andrew McLean, Henry Rzepa |
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| Rok vydání: | 2015 |
| Předmět: |
Technology
Computer science Chemistry Multidisciplinary DSPACE Library and Information Sciences 010402 general chemistry 01 natural sciences Annotation Metadata standards RDM Schema (psychology) Digital repositories Physical and Theoretical Chemistry Persistent identifier Information retrieval Science & Technology Computer Science Information Systems Data discovery Computer Graphics and Computer-Aided Design 0104 chemical sciences Computer Science Applications WEB Metadata Curation 010404 medicinal & biomolecular chemistry Chemistry Cheminformatics Physical Sciences Computer Science Computer Science Interdisciplinary Applications Research Article |
| Zdroj: | Journal of Cheminformatics |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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