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About nmrshiftdb2

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

				Which molecule is this? See our Problem of the Month presentation to find out.		Quick Check   Check your assignment here
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News about nmrshiftdb2

NMR prediction history    Sun, 25 Aug 2024 16:44:19 -0000
We have made available an updated version of the "NMR prediction history" originally published in our review paper. The online version will be updated with new data as they become available. Ideas and suggestions are welcome!

nmrshiftdb2 and FAIRness    Tue, 25 Jun 2024 18:14:11 -0000
We can proudly say we have been FAIR even before the term existed. I compiled an overview of the FAIRness of nmrshiftdb2.

New server active    Mon, 17 Jun 2024 16:08:14 -0000
We have got new hardware to run the database for about three weeks now. We believe everything is running smoothly and occasional speed issues, which occured on the old hardware, have been resolved. The database should be fit to run for the foreseeable future.

20 years of nmrshiftdb2    Wed, 20 Dec 2023 10:59:55 -0000
We can celebrate the 20th anniversary of the database. We published a paper in MRC reviewing the development of the database.

13C/1H correlation search    Sun, 03 Dec 2023 20:44:32 -0000
We have added a 13C/1H correlation search. This searches for structures which have pairs of directly connected carbon and hydrogen atoms with certain shifts. For example, "135;5" would search for a structure which has a carbon with a shift of 135 ppm with a hydrogen attached with a shift of 5 ppm. Search is via the spectrum search, choose "13C/1H correlation" as "Spectrum type". Total/subspectrum search work as normal.

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

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