Brase, J

Dohmeyer-Fischer, S

Fels, Gregor

Grbavac, Igor

Koepler, Oliver

Sens, Irina

Journal of Cheminformatics

English

PubMed

Igor Grbavac

Oliver Koepler

S Dohmeyer-Fischer

Gregor Fels

Irina Sens

J Brase

Springer - Publisher Connector

POSTER PRESENTATION Open Access
Embedded infrastructure for primary data
in chemistry
Igor Grbavac1*, Oliver Koepler1, S Dohmeyer-Fischer2, Gregor Fels2, Irina Sens1, J Brase1
From 5th German Conference on Cheminformatics: 23. CIC-Workshop
Goslar, Germany. 8-10 November 2009
Researchers around the world produce vast amounts of
experimental data each day. Primary (experimental)
data are the key elements of research projects and
scientific publications. During the scientific workflow
from the experiment to the final scientific publication
primary data is analysed, interpreted and condensed to
a final quintessence. But until now the handling of pri-
mary data in chemistry contains no commonly
approved standards concerning reusability and long-
time accessibility. Predominantly there are no quality
control, no assured long-time archival storage, no
proofs and no exploitation of primary data and conse-
quently there is no assurance of data given. The
concept study “Konzeptstudie Vernetzte Primärdaten-
Infrastruktur für den Wissenschaftler-Arbeitsplatz” of
the TIB, the workgroup of Prof. Fels and the FIZ CHE-
MIE aims to identify the key factors for an embedded
infrastructure of primary data in the field of chemistry.
In this infrastructure, chemical primary data shall be
saved persistently in a central database, linked and
be citable by the use of DOI (digital object identifier),
be accessible and searchable. Figure 1.
We have carried out a questionnaire among research-
ers to analyse the scientific workflow and the chemical
life-cycle of primary data in chemistry and to identify
the requirements for processes and structures in an
embedded scientific infrastructure for researchers. We
have furthermore defined both a general and extended
metadata scheme for the storage, citation and searching
primary datasets. General metadata include elements
necessary for citations while chemical metadata cover
specific needs of describing and searching within the
data itself.
Author details
1German National Library of Science and Technology, Welfengarten 1B,
30167 Hannover, Germany. 2Universität Paderborn, Department Chemistry,
Warburgerstrasse 100, 33098 Paderborn, Germany.
Published: 4 May 2010
doi:10.1186/1758-2946-2-S1-P8
Cite this article as: Grbavac et al.: Embedded infrastructure for primary
data in chemistry. Journal of Cheminformatics 2010 2(Suppl 1):P8.
1German National Library of Science and Technology, Welfengarten 1B,
30167 Hannover, Germany
Figure 1
Grbavac et al. Journal of Cheminformatics 2010, 2(Suppl 1):P8
http://www.jcheminf.com/content/2/S1/P8
© 2010 Grbavac et al; licensee BioMed Central Ltd.


Embedded infrastructure for primary data in chemistry

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Embedded infrastructure for primary data in chemistry

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