Standards-based curation of a decade-old
digital repository dataset of molecular
information.
digital repository dataset of molecular
information.
Author(s)
Rzepa, HS
Harvey, MJ
Mason, NJ
McLean, A
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.
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.
Date Issued
2015-08-27
Date Acceptance
2015-08-02
Citation
Journal of Cheminformatics, 2015, 7
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
(http://creativecommons.org/licenses/by/4.0/), 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 (http://creativecommons.org/
publicdomain/zero/1.0/) applies to the data made available in this article, unless otherwise stated.
(http://creativecommons.org/licenses/by/4.0/), 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 (http://creativecommons.org/
publicdomain/zero/1.0/) applies to the data made available in this article, unless otherwise stated.
License URL
Subjects
Science & Technology
Physical Sciences
Technology
Chemistry, Multidisciplinary
Computer Science, Information Systems
Computer Science, Interdisciplinary Applications
Chemistry
Computer Science
Digital repositories
Curation
Metadata standards
CHEMISTRY
WEB
Publication Status
Published
Article Number
43