nmrshiftdb2
nmrshiftdb2 is an NMR 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. It also features peer-reviewed submission of datasets by its users. The nmrshiftdb2 software is open source, the data is published under an open content license.
Description
More detailed information about this field from each metasource.
nmrshiftdb2 is an NMR 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. It also features peer-reviewed submission of datasets by its users. The nmrshiftdb2 software is open source, the data is published under an open content license.
metasource: Fairsharing.orgversion: FAIRsharing.org: nmrshiftdb2; nmrshiftdb2; DOI: https://doi.org/10.25504/FAIRsharing.nYaZ1N; Last edited: Sept. 20, 2019, 11:51 a.m.; Last accessed: Jan 03 2022 7:07 p.m.
Webpage:
http://www.nmrshiftdb.orgWebpage
More detailed information about this field from each metasource.
http://www.nmrshiftdb.org
metasource: Fairsharing.orgversion: FAIRsharing.org: nmrshiftdb2; nmrshiftdb2; DOI: https://doi.org/10.25504/FAIRsharing.nYaZ1N; Last edited: Sept. 20, 2019, 11:51 a.m.; Last accessed: Jan 03 2022 7:07 p.m.
Licence:
Name: nmrshiftdb2 data licenseLicence name
More detailed information about this field from each metasource.
nmrshiftdb2 data license
metasource: Fairsharing.orgversion: FAIRsharing.org: nmrshiftdb2; nmrshiftdb2; DOI: https://doi.org/10.25504/FAIRsharing.nYaZ1N; Last edited: Sept. 20, 2019, 11:51 a.m.; Last accessed: Jan 03 2022 7:07 p.m.
Licence URL
More detailed information about this field from each metasource.
https://nmrshiftdb.nmr.uni-koeln.de/nmrshiftdbhtml/nmrshiftdb2datalicense.txt
metasource: Fairsharing.orgversion: FAIRsharing.org: nmrshiftdb2; nmrshiftdb2; DOI: https://doi.org/10.25504/FAIRsharing.nYaZ1N; Last edited: Sept. 20, 2019, 11:51 a.m.; Last accessed: Jan 03 2022 7:07 p.m.
Publications:
Publications
More detailed information about this field from each metasource.
NMRShiftDB -- compound identification and structure elucidation support through a free community-built web database
PMID: 15464159
metasource: Fairsharing.org
version: FAIRsharing.org: nmrshiftdb2; nmrshiftdb2; DOI: https://doi.org/10.25504/FAIRsharing.nYaZ1N; Last edited: Sept. 20, 2019, 11:51 a.m.; Last accessed: Jan 03 2022 7:07 p.m.
NMRShiftDB-constructing a free chemical information system with open-source components
PMID: 14632418
metasource: Fairsharing.org
version: FAIRsharing.org: nmrshiftdb2; nmrshiftdb2; DOI: https://doi.org/10.25504/FAIRsharing.nYaZ1N; Last edited: Sept. 20, 2019, 11:51 a.m.; Last accessed: Jan 03 2022 7:07 p.m.
Facilitating quality control for spectra assignments of small organic molecules: nmrshiftdb2--a free in-house NMR database with integrated LIMS for academic service laboratories
PMID: 25998807
metasource: Fairsharing.org
version: FAIRsharing.org: nmrshiftdb2; nmrshiftdb2; DOI: https://doi.org/10.25504/FAIRsharing.nYaZ1N; Last edited: Sept. 20, 2019, 11:51 a.m.; Last accessed: Jan 03 2022 7:07 p.m.
Publications
More detailed information about this field from each metasource.
NMRShiftDB -- compound identification and structure elucidation support through a free community-built web database
PMID: 15464159
metasource: Fairsharing.org
version: FAIRsharing.org: nmrshiftdb2; nmrshiftdb2; DOI: https://doi.org/10.25504/FAIRsharing.nYaZ1N; Last edited: Sept. 20, 2019, 11:51 a.m.; Last accessed: Jan 03 2022 7:07 p.m.
NMRShiftDB-constructing a free chemical information system with open-source components
PMID: 14632418
metasource: Fairsharing.org
version: FAIRsharing.org: nmrshiftdb2; nmrshiftdb2; DOI: https://doi.org/10.25504/FAIRsharing.nYaZ1N; Last edited: Sept. 20, 2019, 11:51 a.m.; Last accessed: Jan 03 2022 7:07 p.m.
Facilitating quality control for spectra assignments of small organic molecules: nmrshiftdb2--a free in-house NMR database with integrated LIMS for academic service laboratories
PMID: 25998807
metasource: Fairsharing.org
version: FAIRsharing.org: nmrshiftdb2; nmrshiftdb2; DOI: https://doi.org/10.25504/FAIRsharing.nYaZ1N; Last edited: Sept. 20, 2019, 11:51 a.m.; Last accessed: Jan 03 2022 7:07 p.m.
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NMRShiftDB -- compound identification and structure elucidation support through a free community-built web database
PubMed citations: 38.
38 articles citing: NMRShiftDB -- compound identification and structure elucidation support through a free community-built web database
HMDB 5.0: the Human Metabolome Database for 2022. PMID:34986597
Artificial intelligence: machine learning for chemical sciences. PMID:34955617
Advances in decomposing complex metabolite mixtures using substructure- and network-based computational metabolomics approaches. PMID:34821250
NP-MRD: the Natural Products Magnetic Resonance Database. PMID:34791429
The Extremophilic Actinobacteria: From Microbes to Medicine. PMID:34201133
The Three Pillars of Natural Product Dereplication. Alkaloids from the Bulbs of Urceolina peruviana (C. Presl) J.F. Macbr. as a Preliminary Test Case. PMID:33530604
The Chemical Exposome of Human Aging. PMID:33329714
StreptomeDB 3.0: an updated compendium of streptomycetes natural products. PMID:33051671
Microbial natural product databases: moving forward in the multi-omics era. PMID:32856641
Metabolomics in the Context of Plant Natural Products Research: From Sample Preparation to Metabolite Analysis. PMID:31952212
Exploratory machine-learned theoretical chemical shifts can closely predict metabolic mixture signals. PMID:30542569
Expanding the Coverage of the Metabolome with Nitrogen-Based NMR. PMID:29505241
Application of kernel principal component analysis and computational machine learning to exploration of metabolites strongly associated with diet. PMID:29467421
Screening Specific Biomarkers of Herbs Using a Metabolomics Approach: A Case Study of Panax ginseng. PMID:28676690
Simulation of NMR chemical shifts in heterocycles: a method evaluation. PMID:27987107
Integrative Approaches for the Identification and Localization of Specialized Metabolites in Tripterygium Roots. PMID:27864443
"Ask Ernö": a self-learning tool for assignment and prediction of nuclear magnetic resonance spectra. PMID:27158267
Dealing with the Data Deluge: Handling the Multitude Of Chemical Biology Data Sources. PMID:26609498
Many InChIs and quite some feat. PMID:26081259
Open-access metabolomics databases for natural product research: present capabilities and future potential. PMID:25789275
NMR spectroscopic search module for Spektraris, an online resource for plant natural product identification--Taxane diterpenoids from Taxus × media cell suspension cultures as a case study. PMID:25534952
Building blocks for automated elucidation of metabolites: natural product-likeness for candidate ranking. PMID:24996690
Online tools for bioinformatics analyses in nutrition sciences. PMID:22983844
Web-based Arabidopsis functional and structural genomics resources. PMID:22303243
Open Data, Open Source and Open Standards in chemistry: The Blue Obelisk five years on. PMID:21999342
Extending biochemical databases by metabolomic surveys. PMID:21566124
Linking the Resource Description Framework to cheminformatics and proteochemometrics. PMID:21388575
Hierarchical alignment and full resolution pattern recognition of 2D NMR spectra: application to nematode chemical ecology. PMID:21314130
CYANOS: a data management system for natural product drug discovery efforts using cultured microorganisms. PMID:21162567
Cyclodextrin KnowledgeBase a web-based service managing CD-ligand complexation data. PMID:20521083
OrChem - An open source chemistry search engine for Oracle(R). PMID:20298521
Chemical Entities of Biological Interest: an update. PMID:19854951
How large is the metabolome? A critical analysis of data exchange practices in chemistry. PMID:19415114
Systematic NMR analysis of stable isotope labeled metabolite mixtures in plant and animal systems: coarse grained views of metabolic pathways. PMID:19030231
Building blocks for automated elucidation of metabolites: machine learning methods for NMR prediction. PMID:18817546
MS-DOCK: accurate multiple conformation generator and rigid docking protocol for multi-step virtual ligand screening. PMID:18402678
Identification of organic molecules from a structure database using proton and carbon NMR analysis results. PMID:17631401
Seven Golden Rules for heuristic filtering of molecular formulas obtained by accurate mass spectrometry. PMID:17389044 -
NMRShiftDB-constructing a free chemical information system with open-source components
PubMed citations: 29.
29 articles citing: NMRShiftDB-constructing a free chemical information system with open-source components
Deep Learning-Based Method for Compound Identification in NMR Spectra of Mixtures. PMID:35744782
Molecular Level Characterisation of the Surface of Carbohydrate-Functionalised Mesoporous silica Nanoparticles (MSN) as a Potential Targeted Drug Delivery System via High Resolution Magic Angle Spinning (HR-MAS) NMR Spectroscopy. PMID:35682585
Studying Metabolism by NMR-Based Metabolomics. PMID:35573745
Ecological and Pharmacological Activities of Polybrominated Diphenyl Ethers (PBDEs) from the Indonesian Marine Sponge Lamellodysidea herbacea. PMID:34822482
Real-time prediction of 1H and 13C chemical shifts with DFT accuracy using a 3D graph neural network. PMID:34667567
Incorporation of 4J-HMBC and NOE Data into Computer-Assisted Structure Elucidation with WebCocon. PMID:34443433
New Broth Macrodilution Volatilization Method for Antibacterial Susceptibility Testing of Volatile Agents and Evaluation of Their Toxicity Using Modified MTT Assay In Vitro. PMID:34299454
Atomically Dispersed Copper Sites in a Metal-Organic Framework for Reduction of Nitrogen Dioxide. PMID:34279096
The Advantage of Automatic Peer-Reviewing of 13C-NMR Reference Data Using the CSEARCH-Protocol. PMID:34200052
The surface chemistry of a nanocellulose drug carrier unravelled by MAS-DNP. PMID:34122855
Advances in the Study of Metabolomics and Metabolites in Some Species Interactions. PMID:34072976
Metabolomics in the Context of Plant Natural Products Research: From Sample Preparation to Metabolite Analysis. PMID:31952212
Understanding the Polymerization of Polyfurfuryl Alcohol: Ring Opening and Diels-Alder Reactions. PMID:31861244
Furfuryl Alcohol and Lactic Acid Blends: Homo- or Co-Polymerization? PMID:31547001
Assigning NMR spectra of RNA, peptides and small organic molecules using molecular network visualization software. PMID:31325088
Pollutant Absorption as a Possible End-Of-Life Solution for Polyphenolic Polymers. PMID:31137598
Tannin-Based Copolymer Resins: Synthesis and Characterization by Solid State 13C NMR and FT-IR Spectroscopy. PMID:30970899
ChemEngine: harvesting 3D chemical structures of supplementary data from PDF files. PMID:28090216
Increasing rigor in NMR-based metabolomics through validated and open source tools. PMID:27643760
Many InChIs and quite some feat. PMID:26081259
Analytical methods in untargeted metabolomics: state of the art in 2015. PMID:25798438
Open-access metabolomics databases for natural product research: present capabilities and future potential. PMID:25789275
NMR spectroscopic search module for Spektraris, an online resource for plant natural product identification--Taxane diterpenoids from Taxus × media cell suspension cultures as a case study. PMID:25534952
High-resolution quantitative metabolome analysis of urine by automated flow injection NMR. PMID:23718684
Linking the Resource Description Framework to cheminformatics and proteochemometrics. PMID:21388575
OrChem - An open source chemistry search engine for Oracle(R). PMID:20298521
Bioclipse 2: a scriptable integration platform for the life sciences. PMID:19958528
Building blocks for automated elucidation of metabolites: machine learning methods for NMR prediction. PMID:18817546
The Blue Obelisk-interoperability in chemical informatics. PMID:16711717 -
Facilitating quality control for spectra assignments of small organic molecules: nmrshiftdb2--a free in-house NMR database with integrated LIMS for academic service laboratories
PubMed citations: 18.
18 articles citing: Facilitating quality control for spectra assignments of small organic molecules: nmrshiftdb2--a free in-house NMR database with integrated LIMS for academic service laboratories
PeakForest: a multi-platform digital infrastructure for interoperable metabolite spectral data and metadata management. PMID:35699774
The exposome paradigm to predict environmental health in terms of systemic homeostasis and resource balance based on NMR data science. PMID:35480260
The DP5 probability, quantification and visualisation of structural uncertainty in single molecules. PMID:35432857
In Situ Characterization of Mixtures of Linear and Branched Hydrocarbons Confined within Porous Media Using 2D DQF-COSY NMR Spectroscopy. PMID:35152703
NP-MRD: the Natural Products Magnetic Resonance Database. PMID:34791429
Molecular search by NMR spectrum based on evaluation of matching between spectrum and molecule. PMID:34697368
NMR Metabolite Profiles of the Bivalve Mollusc Mytilus galloprovincialis Before and After Immune Stimulation With Vibrio splendidus. PMID:34540890
Towards the sustainable discovery and development of new antibiotics. PMID:34426795
Review on natural products databases: where to find data in 2020. PMID:33431011
The utility of nuclear magnetic resonance spectroscopy in assisted reproduction. PMID:33142083
The Repository Chemotion: Infrastructure for Sustainable Research in Chemistry*. PMID:32785962
Stereo-Aware Extension of HOSE Codes. PMID:31459832
InterSpin: Integrated Supportive Webtools for Low- and High-Field NMR Analyses Toward Molecular Complexity. PMID:31459550
Exploring the Role of Solvent on Carbohydrate-Aryl Interactions by Diffusion NMR-Based Studies. PMID:31457911
Rapid prediction of NMR spectral properties with quantified uncertainty. PMID:31388784
NMR Spectroscopy for Metabolomics Research. PMID:31252628
The value of universally available raw NMR data for transparency, reproducibility, and integrity in natural product research. PMID:30003207
NMReDATA, a standard to report the NMR assignment and parameters of organic compounds. PMID:29656574
Tags:
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More detailed information about this field from each metasource.
nuclear magnetic resonance (nmr) spectroscopy
metasource: Fairsharing.org
version: FAIRsharing.org: nmrshiftdb2; nmrshiftdb2; DOI: https://doi.org/10.25504/FAIRsharing.nYaZ1N; Last edited: Sept. 20, 2019, 11:51 a.m.; Last accessed: Jan 03 2022 7:07 p.m.
small molecule
metasource: Fairsharing.org
version: FAIRsharing.org: nmrshiftdb2; nmrshiftdb2; DOI: https://doi.org/10.25504/FAIRsharing.nYaZ1N; Last edited: Sept. 20, 2019, 11:51 a.m.; Last accessed: Jan 03 2022 7:07 p.m.
Tags
More detailed information about this field from each metasource.
nuclear magnetic resonance (nmr) spectroscopy
metasource: Fairsharing.orgversion: FAIRsharing.org: nmrshiftdb2; nmrshiftdb2; DOI: https://doi.org/10.25504/FAIRsharing.nYaZ1N; Last edited: Sept. 20, 2019, 11:51 a.m.; Last accessed: Jan 03 2022 7:07 p.m.
small molecule
metasource: Fairsharing.orgversion: FAIRsharing.org: nmrshiftdb2; nmrshiftdb2; DOI: https://doi.org/10.25504/FAIRsharing.nYaZ1N; Last edited: Sept. 20, 2019, 11:51 a.m.; Last accessed: Jan 03 2022 7:07 p.m.
nuclear magnetic resonance (nmr) spectroscopy small molecule
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