Nuclear Magnetic Resonance Extracted Data Format
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Nuclear Magnetic Resonance Extracted Data Format
metasource: Fairsharing.org
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NMReDATA
metasource: Fairsharing.org
version: None
Names
More detailed information about this field from each metasource.
Nuclear Magnetic Resonance Extracted Data Format
metasource: Fairsharing.orgversion: None
NMReDATA
metasource: Fairsharing.orgversion: None
Names
More detailed information about this field from each metasource.
Nuclear Magnetic Resonance Extracted Data Format
metasource: Fairsharing.orgversion: None
NMReDATA
metasource: Fairsharing.orgversion: None
The Nuclear Magnetic Resonance Extracted Data Format (NMReDATA) associates NMR parameters extracted from 1D and 2D spectra of organic compounds to the proposed chemical structure. The format includes chemical shift values, signal integrals, intensities, multiplicities, scalar coupling constants, lists of 2D correlations, relaxation times, and diffusion rates. The file format is an extension of the existing Structure Data Format, which is compatible with the commonly used MOL format. The association of an NMReDATA file with the raw and spectral data from which it originates constitutes an NMR record. This format is easily readable by humans and computers and provides a simple and efficient way for disseminating results of structural chemistry investigations, allowing automatic verification of published results, and for assisting the constitution of highly needed open‐source structural databases.
Description
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The Nuclear Magnetic Resonance Extracted Data Format (NMReDATA) associates NMR parameters extracted from 1D and 2D spectra of organic compounds to the proposed chemical structure. The format includes chemical shift values, signal integrals, intensities, multiplicities, scalar coupling constants, lists of 2D correlations, relaxation times, and diffusion rates. The file format is an extension of the existing Structure Data Format, which is compatible with the commonly used MOL format. The association of an NMReDATA file with the raw and spectral data from which it originates constitutes an NMR record. This format is easily readable by humans and computers and provides a simple and efficient way for disseminating results of structural chemistry investigations, allowing automatic verification of published results, and for assisting the constitution of highly needed open‐source structural databases.
metasource: Fairsharing.orgversion: None
Webpage:
http://nmredata.org/Webpage
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Publications:
Publications
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NMReDATA, a standard to report the NMR assignment and parameters of organic compounds
PMID: 29656574
metasource: Fairsharing.org
version: None
Publications
More detailed information about this field from each metasource.
NMReDATA, a standard to report the NMR assignment and parameters of organic compounds
PMID: 29656574
metasource: Fairsharing.org
version: None
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NMReDATA, a standard to report the NMR assignment and parameters of organic compounds
PubMed citations: 22.
22 articles citing: NMReDATA, a standard to report the NMR assignment and parameters of organic compounds
Sampling CASE Application for the Quality Control of Published Natural Product Structures. PMID:34946623
Advances in decomposing complex metabolite mixtures using substructure- and network-based computational metabolomics approaches. PMID:34821250
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
The DEPTQ+ Experiment: Leveling the DEPT Signal Intensities and Clean Spectral Editing for Determining CHn Multiplicities. PMID:34201221
The Advantage of Automatic Peer-Reviewing of 13C-NMR Reference Data Using the CSEARCH-Protocol. PMID:34200052
Automatic 1D 1H NMR Metabolite Quantification for Bioreactor Monitoring. PMID:33803350
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
Biflavanones, Chalconoids, and Flavonoid Analogues from the Stem Bark of Ochna holstii. PMID:33511842
Prenylated Flavonoids from the Roots of Tephrosia rhodesica. PMID:32790306
The Repository Chemotion: Infrastructure for Sustainable Research in Chemistry*. PMID:32785962
The Zebra Mussel (Dreissena polymorpha) as a Model Organism for Ecotoxicological Studies: A Prior 1H NMR Spectrum Interpretation of a Whole Body Extract for Metabolism Monitoring. PMID:32570933
Signal Deconvolution and Noise Factor Analysis Based on a Combination of Time-Frequency Analysis and Probabilistic Sparse Matrix Factorization. PMID:32340198
Oxygenated Cyclohexene Derivatives and Other Constituents from the Roots of Monanthotaxis trichocarpa. PMID:31986029
Conformational Investigations in Flexible Molecules Using Orientational NMR Constraints in Combination with 3J-Couplings and NOE Distances. PMID:31816930
Tools for Enhanced NMR-Based Metabolomics Analysis. PMID:31463858
Workflows Allowing Creation of Journal Article Supporting Information and Findable, Accessible, Interoperable, and Reusable (FAIR)-Enabled Publication of Spectroscopic Data. PMID:31459544
Automated evaluation of consistency within the PubChem Compound database. PMID:30778259
Crystal Structures and Cytotoxicity of ent-Kaurane-Type Diterpenoids from Two Aspilia Species. PMID:30518152
An automated framework for NMR chemical shift calculations of small organic molecules. PMID:30367288
Applications of Parametrized NMR Spin Systems of Small Molecules. PMID:30125102
The value of universally available raw NMR data for transparency, reproducibility, and integrity in natural product research. PMID:30003207
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chemical structure
metasource: Fairsharing.org
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nuclear magnetic resonance (nmr) spectroscopy
metasource: Fairsharing.org
version: None
Tags
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chemical structure
metasource: Fairsharing.orgversion: None
nuclear magnetic resonance (nmr) spectroscopy
metasource: Fairsharing.orgversion: None
chemical structure nuclear magnetic resonance (nmr) spectroscopy
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