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This article is part of the supplement: 7th German Conference on Chemoinformatics: 25 CIC-Workshop

Open Access Poster presentation

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

Stefan Kuhn1*, Nils E Schlörer2, Heinz Kolshorn3 and Raphael Stoll4

Author Affiliations

1 Aureliusstr. 45, 52067 Aachen, Germany

2 Department of Chemistry, University of Cologne, 50939 Köln, Germany

3 Institut für Organische Chemie, Johannes-Gutenberg-Universität, 55128 Mainz, Germany

4 Biomolecular NMR, Ruhr-Universität Bochum, Bochum, Germany

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Journal of Cheminformatics 2012, 4(Suppl 1):P52  doi:10.1186/1758-2946-4-S1-P52


The electronic version of this article is the complete one and can be found online at: http://www.jcheminf.com/content/4/S1/P52


Published:1 May 2012

© 2012 Kuhn et al; licensee 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.

Poster presentation

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 webcite) 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.

References

  1. Steinbeck C, Kuhn S: NMRShiftDBConstructing a Free Chemical Information System with Open-Source Components.

    Phytochemistry 2004, 65:2711-2717. PubMed Abstract | Publisher Full Text OpenURL

  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. PubMed Abstract | Publisher Full Text OpenURL