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.
Problem of the Month - September 2013
Problem of the Month archive
News about nmrshiftdb2
Unichem co-operation Thu, 12 Jun 2014 21:15:04 -0000
nmrshiftdb2 is now part of the Unichem network, a cross-referencing databases between (currently) 24 molecular databases. In practice, this means that all the databases now show nmrshiftdb2 links (e. g. ChEMBL here) and nmrshiftdb2 shows links to other databases in the additonal data of each molecule. This is updated without a need to exchange links with each individual database. This is part of the new 1.4.6 release.
New release Sun, 12 Jan 2014 00:06:43 -0000
A new nmrshiftdb2 release was done. It includes most prominently MarvinJS for input, since the Java applets cause increasing problems. There is also partial handling of diastereotopic atoms in the prediction and other small improvements.
10 years of NMRShiftDB(2) Sun, 03 Nov 2013 16:49:06 -0000
It might have lost a bit because of other historic celebrations this year, like the 200th anniversary of the Battle of Leipzig, but this project respectively its predecessor NMRShiftDB celebrates its 10th anniversary this year. It was on the 3rd of November 2003 that the 1.0 release of NMRShiftDB was announced: here (beta releases had been online before). There were around 6000 spectra available then, most of them calculated. So we have made some progress since then.
New release Sun, 08 Sep 2013 19:23:21 -0000
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 Mon, 26 Nov 2012 20:43:11 -0000
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 Mon, 25 Jun 2012 19:43:10 -0000
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 Sun, 24 Jun 2012 20:56:07 -0000
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 (http://eos.univ-reims.fr/LSD//JmnSoft/PyLSD/) and CASA (http://www.univ-reims.fr/LSD/JmnSoft/CASA) 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 (http://www.chemaxon.com/products/calculator-plugins/nmr-predictor/). It's good to see the open data principle at work with more implementations using the data being done.
New functions Sat, 16 Jun 2012 15:11:11 -0000
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 Sat, 31 Dec 2011 20:51:38 -0000
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? Tue, 20 Dec 2011 22:48:20 -0000
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.