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NMRShiftDB specifications


Unique identifier OMICS_18926
Name NMRShiftDB
Restrictions to use None
Community driven No
Data access Browse
User data submission Allowed
Version 2


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Publication for NMRShiftDB

NMRShiftDB citations


Application of kernel principal component analysis and computational machine learning to exploration of metabolites strongly associated with diet

Sci Rep
PMCID: 5821832
PMID: 29467421
DOI: 10.1038/s41598-018-20121-w

[…] d metabolic profiling. Such databases and tools, for example, include the human metabolome database, biological magnetic resonance data bank, 1H (13C) TOCCATA,, SpinAssign, SpinCouple, MetaboAnalyst, NMRShiftDB, MVAPACK, rNMR, BATMAN, statistical total correlation spectroscopy, fragment-assembly approach, and signal enhancement by spectral integration (SENSI) method.In the fields of NMR-based meta […]


Open Access Metabolomics Databases for Natural Product Research: Present Capabilities and Future Potential

Front Bioeng Biotechnol
PMCID: 4349186
PMID: 25789275
DOI: 10.3389/fbioe.2015.00022

[…] a list of compounds) and the fact that 13C-NMR spectra and other parameters (e.g., molecular formula or predicted molecular weight) can only be searched separately (but not as orthogonal parameters). NMRShiftDB (Steinbeck et al., ; Steinbeck and Kuhn, ) and SDBS (Yamamoto et al., ) are not limited to natural products, but are notable because of the size of their spectral collections, with approxim […]


Essential Parameters for Structural Analysis and Dereplication by 1H NMR Spectroscopy

J Nat Prod
PMCID: 4076039
PMID: 24895010
DOI: 10.1021/np5002384

[…] received much attention recently. In part driven by metabolome research, public NMR databases and other platforms for sharing NMR spectra in their genuine binary format have become available such as nmrshiftdb.org,nmrdb.org,bmrb.wisc.edu,hmdb.ca, chemspider.com,sdbs.db.aist.go.jp, mmcd.nmrfam.wisc.edu,bml-nmr.org, and harned.chem.umn.edu. Regardless of the depth of 1H NMR interpretation, however, […]


Open Data, Open Source and Open Standards in chemistry: The Blue Obelisk five years on

J Cheminform
PMCID: 3205042
PMID: 21999342
DOI: 10.1186/1758-2946-3-37

[…] NMRShiftDB [,] represents one of the earliest resources for Open community-contributed data (first released in 2003). Research groups that measure NMR spectra or extract it from the literature can con […]


Linking the Resource Description Framework to cheminformatics and proteochemometrics

J Biomed Semantics
PMCID: 3105498
PMID: 21388575
DOI: 10.1186/2041-1480-2-S1-S6

[…] to its JavaScript environment:rdf.sparql( data, someQuery )andrdf.sparqlRemote( url, someQuery )These method allows one to directly query remote SPARQL end points such as those we have set up for the NMRShiftDB and the ChEMBL databases, as discussed in the Methods section. Using this approach we can extract subsets of data from databases. For example, to ask an RDF database for all the predicates, […]


Building blocks for automated elucidation of metabolites: Machine learning methods for NMR prediction

BMC Bioinformatics
PMCID: 2605476
PMID: 18817546
DOI: 10.1186/1471-2105-9-400

[…] uation methods (e.g. ACD used a leave-one-out test, while we used a 10 fold cross validation, resulting in a distinct bias-variance ratio). Like any other more or less randomly collected dataset, the NMRShiftDB will face a certain amount of duplication of certain frequently occuring cases. These cases have an increased likelyhood of occuring unchanged in both training and prediction set and may th […]

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NMRShiftDB institution(s)
Max-Planck-Institute of Chemical Ecology, Jena, Germany; Cologne University Bioinformatics Center, Koln, Germany
NMRShiftDB funding source(s)
Supported by the German Research Council (Deutsche Forschungsgemeinschaft, DFG).

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