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. The nmrshiftdb2 software is open source, the data is published under an open content license. The core of nmrshitdb2 are fully assigned spectra with raw data and peak lists (we have pure peak lists as well). Those datasets are peer reviewed by a board of reviewers. The project is supported by a scientific advisory board. nmrshiftdb2 is part of the NFDI4Chem initiative and will provide a component for a curated repository there. Please consult the documentation for more detailed information.
Problem of the Month - December 2020
News about nmrshiftdb2
nmrshiftdb2 in identifiers.org Sat, 01 Aug 2020 22:21:52 -0000
nmrshiftdb2 entries can now be resolved using identifiers.org. The prefix is nmrshiftdb2 and the id is the molecule id. For example, the identifier nmrshiftdb2:234 identifies the first entry in NMRShiftDB. A link via identifiers.org would be http://identifiers.org/resolve?query=nmrshiftdb2:234
New person in charge of "Problem of the Month" Sun, 22 Dec 2019 14:55:53 -0000
We are pleased to announce that from 2020 the section with NMR challenges, 'problem of the month', will be developed and maintained by Dr. Rainer Haessner (Technical University Munich). He will be happy about feedback and suggestions.
NMReDATA in nmrshiftdb2 Mon, 09 Sep 2019 16:13:27 -0000
A paper with complete NMReDATA assignment and nmrshiftdb2 deposition was published as part of the integration of the NMReDATA standard and nmrshiftdb2. The dataset can be found here. It contains raw data as well as peak lists. Notice there is also a DOI for the dataset, namely 10.18716/nmrshiftdb2/60004113/nmredata_mrc_cd3od. The nmrshiftdb2 entry links back to the paper, and the paper gives the nmrshiftdb2 entry. An NMReDATA file and NMR Record can be downloaded.
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.