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 - February 2017
News about nmrshiftdb2
NMReDATA export Mon, 23 Apr 2018 11:56:55 -0000
The QuickCheck now allows for export of the assigned data in the NMReDATA format. The NMReDATA inititiative, which we are part of, strives for establishing the format as a new standard for NMR data exchange.
Cooperation with Sciformation Wed, 26 Apr 2017 11:57:06 -0000
We have been working with Sciformation to integrate nmrshiftdb2 functionalities into their ELN (elecronic lab notebook). We hope this will be a useful addition for ELN users.
New version Sat, 18 Jun 2016 20:58:47 -0000
We have released a new version of the software. The main new feature is the Quick Check (still experimental), which is part of a wider initiative about NMR data quality (information in German).
New publication Tue, 26 May 2015 12:52:26 -0000
We published a paper about the use of nmrshiftdb2 and its lab system, specifically to increase data quality control for spectra assignments. See our Magnetic Resonance in Chemistry paper for details.
New release Mon, 02 Feb 2015 23:30:19 -0000
Since 1.2.2015 a new release is live on the servers. This is mainly a bugfix release with quite a few minor improvements.
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) 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 (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 the changelog 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.