Standards-based curation of a decade-old digital repository dataset of molecular information.

Title: Standards-based curation of a decade-old digital repository dataset of molecular information.
Authors: Rzepa, HS
Harvey, MJ
Mason, NJ
McLean, A
Item Type: Journal Article
Abstract: Background: The desirable curation of 158,122 molecular geometries derived from the NCI set of reference mol‑ ecules 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 meth‑ ods, 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.
Issue Date: 27-Aug-2015
Date of Acceptance: 2-Aug-2015
ISSN: 1758-2946
Publisher: BioMed Central
Journal / Book Title: Journal of Cheminformatics
Volume: 7
Copyright Statement: © 2015 Harvey et al. This article is distributed under the terms of the Creative Commons Attribution 4.0 International License (, which permits unrestricted use, distribution, and reproduction in any medium, provided you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The Creative Commons Public Domain Dedication waiver ( publicdomain/zero/1.0/) applies to the data made available in this article, unless otherwise stated.
Keywords: Science & Technology
Physical Sciences
Chemistry, Multidisciplinary
Computer Science, Information Systems
Computer Science, Interdisciplinary Applications
Computer Science
Digital repositories
Metadata standards
Publication Status: Published
Article Number: 43
Appears in Collections:Chemistry
Information and Communication Technology (ICT)
Central Services
Faculty of Natural Sciences

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