nmrshiftdb2 is a web database for organic structures and their nuclear magnetic resonance (nmr) spectra. It allows for spectrum prediction as well as for searching spectra, structures and other properties. Last not least, it features peer-reviewed submission of datasets by its users. The nmrshiftdb2 software is open source, the data is published under an open content license. Currently, only one-dimensional NMR shift data (13C, 1H, 15N, 31P etc.) can be stored, but the architecture of the software allows for future extension to other nuclei, e.g., correlated 1H/13C data, etc. The implemented search algorithms can scan the database for example for the following items: substance name, formula, structure, substructures, chemical shifts, and a Hit List of best matches is generated. Furthermore, a shift prediction algorithm based on the molecular HOSE code and the measured shift data has been included. For proton spectra a prediction based on 3D molecular properties is available.
It is the policy of nmrshiftdb2 to have its content freely available. This means that spectra in nmrshiftdb2 can be accessed and used without restrictions. Access to single items is possible via the software and we also make available the bunch data (without the personal data). Note that, according to our opinion, NMR spectra do not represent "literary and artistic works" as mentioned in Art. 2 (1) of the Berne Convention, the author of a spectrum is, so to say, nature, and that therefore there is no copyright in NMR data. nmrshiftdb2 as a database is a protected work in the sense of article 5 of the WIPO Copyright Convention, authored by its contributors and reviewers. It is available under the nmrshiftdb2 Data License.
The nmrshiftdb2 data are available as:
Table 1. Data downloads
Questions about nmrshiftdb2 should be directed to the administrator.
nmrshiftdb2 is accessible via the Web interface at www.nmrshiftdb.org.
nmrshiftdb2 is an open-source, open-access application, and users are strongly encouraged to get involved, not only by submitting spectra, but also by reporting bugs and making suggestions for improvements and new functionalities.