Results 1 to 10 of about 30,314 (226)
Precisely predicting the 1H and 13C NMR chemical shifts in new types of nerve agents and building spectra database [PDF]
Scientific Reports, 2022 Following the recent terrorist attacks using Novichok agents and the subsequent decomposition operations, understanding the chemical structures of nerve agents has become important.
Keunhong Jeong +8 more
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NMRexp: A database of 3.3 million experimental NMR spectra [PDF]
Scientific DataAlthough NMR spectroscopy is one of the most fundamental methods for structural characterization in organic chemistry, high-quality and large-scale experimental NMR datasets remain a critical bottleneck for training robust, generalizable spectral ...
Jun-Jie Wang +12 more
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SpecDB: A Relational Database for Archiving Biomolecular NMR Spectra Data [PDF]
Journal of Magnetic Resonance, 2022 AbstractNMR is a valuable experimental tool in the structural biologist’s toolkit to elucidate the structures, functions, and motions of biomolecules. The progress of machine learning, particularly in structural biology, reveals the critical importance of large, diverse, and reliable datasets in developing new methods and understanding in structural ...
Keith J. Fraga +7 more
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Journal of Research of the National Institute of Standards and Technology, 2021 The Nuclear Magnetic Resonance Spectral Measurement Database (NMR-SMDB) was developed for the purpose of organizing and searching NMR spectral data of protein therapeutics, linking spectra to corresponding sample information and enabling quick access to full datasets and entire studies.
Nikša Blonder, Frank Delaglio
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Unified and Isomer-Specific NMR Metabolomics Database for the Accurate Analysis of 13C–1H HSQC Spectra [PDF]
ACS Chemical Biology, 2014 A new metabolomics database and query algorithm for the analysis of (13)C-(1)H HSQC spectra is introduced, which unifies NMR spectroscopic information on 555 metabolites from both the Biological Magnetic Resonance Data Bank (BMRB) and Human Metabolome Database (HMDB).
Kerem Bingol +6 more
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Customized Metabolomics Database for the Analysis of NMR 1H–1H TOCSY and 13C–1H HSQC-TOCSY Spectra of Complex Mixtures [PDF]
Analytical Chemistry, 2014 [Image: see text] A customized metabolomics NMR database, termed (1)H((13)C)-TOCCATA, is introduced, which contains complete (1)H and (13)C chemical shift information on individual spin systems and isomeric states of common metabolites. Since this information directly corresponds to cross sections of 2D (1)H–(1)H TOCSY and 2D (13)C–(1)H HSQC-TOCSY ...
Kerem Bingol +3 more
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Interpretive Library Search of Plant Compound Spectra in a 13C NMR Database# [PDF]
Chemistry of Natural Compounds, 2015 The derivation of structural characteristics of a compound of unknown structure from its spectral data is a central procedure for modern structure elucidation. Computer searching in spectral libraries of fully-assigned 13C NMR spectra of substructures or full structures is an essential part of structure elucidation and has been widely applied because ...
Stefka Nachkova +3 more
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Metabolites, 2022 Metabolite identification in non-targeted NMR-based metabolomics remains a challenge. While many peaks of frequently occurring metabolites are assigned, there is a high number of unknowns in high-resolution NMR spectra, hampering biological conclusions ...
Silke S. Heinzmann +3 more
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Deep Learning-Based Method for Compound Identification in NMR Spectra of Mixtures
Molecules, 2022 Nuclear magnetic resonance (NMR) spectroscopy is highly unbiased and reproducible, which provides us a powerful tool to analyze mixtures consisting of small molecules.
Weiwei Wei +8 more
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