nmrshiftdb2 is a NMR database (web database) for organic structures and their nuclear magnetic resonance (nmr) spectra. It allows for spectrum prediction (13C, 1H and other nuclei) 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. Please consult the documentation for more detailed information. nmrshiftdb2 is the continuation of the NMRShiftDB project with additional data and bugfixes and changes in the software.
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News about nmrshiftdb2
New release 2013-09-08 12:43 - nmrshiftdb2
A new nmrshiftdb2 is live on the servers. Main change is a rework of the submit process, with a hopefully much improved usability. See here for details.
Software update 2012-11-26 12:43 - nmrshiftdb2
A new release of the software has been deployed to the servers. Apart from some bugfixes, the most important change is the improved handling of stereochemistry in predictions. See here for details.
nmrshiftdb2 collaborates with ThomsonReuters 2012-06-25 12:43 - nmrshiftdb2
ThomsonReuters announced a new database resource at the American Library Association Conference, which links literature references with original data. It will be called Data Citation Index and will be part of Web of Knowledge. We are proud that nmrshiftdb2 will be part of this initiative alongside major data providers. We believe this is an important step to bring more visibility to our data, their suppliers and their papers. You can find the ThomsonReuters press release at here
New cooperations 2012-06-24 13:56 - nmrshiftdb2
We are proud to announce more usage of nmrshiftdb2 data and software. Firstly, Jean-Marc Nuzillard from Universite de Reims Champagne-Ardenne has integrated the nmrshiftdb2 prediction mechanism into his LSD (here) and CASA (here) software. LSD is a structure elucidation software and CASA verifies a suggested structure, both using 1D and 2D nmr data. We are proud to help with this. Secondly, Chemaxon, a commercial software vendor known for its Marvin tools, has built a NMR prediction based on nmrshiftdb2 data, using their own algorithm (here). It's good to see the open data principle at work with more implementations using the data being done.
New functions 2012-06-16 08:11 - nmrshiftdb2
We did a software update, which brings some new features. They include an automatic assignment (to be found on the "Assignment" tab) and the possibility to submit spectra as "private" for later publishing - interesting during writing of papers and other publications.
Software update 2011-12-31 12:51 - nmrshiftdb2
Today nmrshiftdb2 was updated to a new release. It includes bugfixes and some new features. For an overview, see the changelog at here Apologies to all who experienced downtimes during the update!
Lost structures? 2011-12-20 14:48 - nmrshiftdb2
In case somebody is watching the statistics closely, she/he might have noticed that the number of structures has gone down by around 70. This is not a loss of data, we are actually merging entries where duplicate structures crept in over time. So we are not actually losing data.
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