Volume 4 Supplement 1

7th German Conference on Chemoinformatics: 25 CIC-Workshop

Open Access

From chemical shift data through prediction to assignment and NMR LIMS - multiple functionalities of nmrshiftdb2

  • Stefan Kuhn1Email author,
  • Nils E Schlörer2,
  • Heinz Kolshorn3 and
  • Raphael Stoll4
Journal of Cheminformatics20124(Suppl 1):P52

DOI: 10.1186/1758-2946-4-S1-P52

Published: 1 May 2012

nmrshiftdb2 and its predecessor NMRShiftDB [1, 2] have been available as a community-based NMR database since 2002. During that time a continuously growing set of currently more than 40000 structures with 48600 spectra could be established. These data are freely available (http://nmrshiftdb.org) and cannot only be searched but can also be downloaded and used for scientific investigations. Supplementary to the database, supplementary software was developed including an NMR lab administration system.

Recently, there were some changes in the team and we had a rebranding to nmrshiftdb2. Now, we would be very interested to enter discussion about the project and its future perspectives by receiving feedback from former, current and potential users of different areas. We will discuss the state of this project, e.g. software functions, data collection, and use for research.

An important new feature is the laboratory information management system (LIMS) which has been developed with the intention to better integrate the database functionality into an academic NMR laboratory environment. Nmrshiftdb2 now allows NMR laboratories at the same time to administer and account for their users, instruments and measurements and use the known database functions from the same surface.

Authors’ Affiliations

(1)
(2)
Department of Chemistry, University of Cologne
(3)
Institut für Organische Chemie, Johannes-Gutenberg-Universität
(4)
Biomolecular NMR, Ruhr-Universität Bochum

References

  1. Steinbeck C, Kuhn S: NMRShiftDBConstructing a Free Chemical Information System with Open-Source Components. Phytochemistry. 2004, 65: 2711-2717. 10.1016/j.phytochem.2004.08.027.View ArticleGoogle Scholar
  2. Steinbeck C, Krause S, Kuhn S: NMRShiftDB – compound identification and structure elucidation support through a free community-built web database. J Chem Inf Comput Sci. 2003, 43: 1733-1739. 10.1021/ci0341363.View ArticleGoogle Scholar

Copyright

© Kuhn et al; licensee BioMed Central Ltd. 2012

This article is published under license to BioMed Central Ltd. This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/2.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.