Results 31 to 40 of about 297,128 (308)
Comparative study of the vibrational optical activity techniques in structure elucidation : the case of galantamine [PDF]
, 2019 The absolute configuration of the alkaloid galantamine was studied using a range of solution-state techniques; nuclear magnetic resonance (NMR), vibrational circular dichroism (VCD), and Raman optical activity (ROA). While the combined use of NMR and VCD
Bultinck, Patrick +4 more
core +2 more sources
MetAssimulo:Simulation of Realistic NMR Metabolic Profiles
BMC Bioinformatics, 2010 Background Probing the complex fusion of genetic and environmental interactions, metabolic profiling (or metabolomics/metabonomics), the study of small molecules involved in metabolic reactions, is a rapidly expanding 'omics' field. A major technique for
De Iorio Maria +3 more
doaj +1 more source
Correlation of high-field and zero- to ultralow-field NMR properties using 2D spectroscopy [PDF]
, 2020 The field of zero- to ultralow-field (ZULF) nuclear magnetic resonance (NMR) is currently experiencing a rapid growth, owing to the progress in optical magnetometry, and also attractive features of ZULF NMR, such as low hardware cost and excellent spectral resolution achieved under ZULF conditions. In this work, an approach is proposed and demonstrated
arxiv +1 more source
Automated quality control for proton magnetic resonance spectroscopy data using convex non-negative matrix factorization [PDF]
, 2016 Proton Magnetic Resonance Spectroscopy (1H MRS) has proven its diagnostic potential in a variety of conditions. However, MRS is not yet widely used in clinical routine because of the lack of experts on its diagnostic interpretation.
Arús, Carles +4 more
core +1 more source
13C NMR Spectral Prediction by Means of Generalized Atom Center Fragment Method
Molecules, 1997 Knowledge-based NMR spectral prediction relies on the correlations between substructures and sub-spectra. To extract the correlations, a systematic substructure measurement has been developed to classify substructures according to their chemical shift ...
Jun Xu
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Fermentation, 2022 A halotolerant, exopolysaccharide-producing bacterium isolated from the Salar de Uyuni salt flat in Bolivia was identified as Bacillus atrophaeus using next-generation sequencing. Comparisons indicate that the genome most likely (p-value: 0.0024) belongs
Diego Chambi +12 more
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Software Tools and Approaches for Compound Identification of LC-MS/MS Data in Metabolomics. [PDF]
, 2018 The annotation of small molecules remains a major challenge in untargeted mass spectrometry-based metabolomics. We here critically discuss structured elucidation approaches and software that are designed to help during the annotation of unknown compounds.
Blaženović, Ivana +3 more
core +3 more sources
Resonance assignments for latherin, a natural surfactant protein from horse sweat [PDF]
, 2013 Latherin is an intrinsically surfactant protein of ~23 kDa found in the sweat and saliva of horses. Its function is probably to enhance the translocation of sweat water from the skin to the surface of the pelt for evaporative cooling.
Cooper, Alan +4 more
core +2 more sources
Journal of Chemical Information and Modeling, 2020 Herein, we report a computational algorithm that follows a spectroscopist-driven elucidation process of the structure of an organic molecule based on IR, 1H and 13C NMR, and MS tabular data.
Matevž Pesek +5 more
semanticscholar +1 more source
Mushroom and cereal β-D-glucan solid state NMR and FTIR datasets
Data in Brief, 2022 In the associated published article Kremmyda et al. (2021), the C1 region of the NMR spectra were examined in detail, as the C1 carbon was common to the crucial linkages in the glucan, and the most clearly separated region in the spectra.
Alexandra Kremmyda +6 more
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