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 nmrshiftdb2 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 - May 2021
News about nmrshiftdb2
Structure dereplication in nmrshiftdb2 Sun, 11 Dec 2022 22:21:01 -0000
We recently worked with Jean-Marc Nuzillard on a paper about using predicted data for structure dereplication. Those data are part of nmrshiftdb2 and can be used for searches (if calculated spectra are used for searches, which is the case by default).
NMRium project Tue, 13 Jul 2021 16:37:02 -0000
nmrium is a sister project of nmrshiftdb2. It is a web-based visualizer and editor for 1D and 2D NMR spectra. On the website, you can already test 1D and 2D NMR functionalities like peak picking, integration, assignment, and more, without installing software, completely in the browser. A close integration with the next version of nmrshiftdb2 is planned.
Raw data in downloads Wed, 24 Mar 2021 21:10:39 -0000
We have added links to the raw data to the downloads, where raw data are available. In the sd files, there is an additional tag rawdata, the NMReDATA file has the link in the Spectrum_Location, and the cml files have an attribute rawdata in spectrum. This all is only the case if there are rawdata. We currently have more than 500 spectra with raw data for 1H and 13C, and about 300 2D spectra of various nuclei. The raw data so far were available only via the web interface.
Downloads are back Wed, 10 Mar 2021 12:59:54 -0000
It turned out that due to a size limitation on sourceforge's svn, the download of the full data no longer worked. We have changed that to a file download, the new links are on the help page. For interested developers, the svn repository still exists and can be used. Only the http download is affected by the limit.
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