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 - May 2019
News about nmrshiftdb2
Prediction using deep learning techniques Wed, 04 Sep 2019 11:16:46 -0000
We have a new prediction mechanism available, using deep learning techniques. It should offer improved results - see the paper for details. The prediction is available on the Prediction tab by choosing the methos "13C NN" or "1H NN". Currently it is a bit slow due to the way it is integrated, this will hopefully be improved soon.
Data from ChiuZ Wed, 08 May 2019 10:09:53 -0000
nmrshiftdb2 contains structures published in the journal 'Chemie in Unserer Zeit' as part of a series on extraction and spectroscopy of natural products. The corresponding raw data as well as assigned structures are available. The compounds can be found here. DOIs (digital object identifiers) are assigned to these datasets. For example, data for Quinine are identified by DOI 10.18716/nmrshiftdb2/60004827/chiuz_cdcl3.
Developer position available Sun, 23 Dec 2018 15:58:06 -0000
We have funding for further development of nmrshiftdb2, with a focus on the user interface. Therefore we have a job opening for a developer. If you are interested in working in an international open science environment, you find the announcement here
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.