Results 21 to 30 of about 30,314 (226)

Metabomatching: Using genetic association to identify metabolites in proton NMR spectroscopy. [PDF]

PLoS Computational Biology, 2017
A metabolome-wide genome-wide association study (mGWAS) aims to discover the effects of genetic variants on metabolome phenotypes. Most mGWASes use as phenotypes concentrations of limited sets of metabolites that can be identified and quantified from ...
Rico Rueedi, Roger Mallol, Johannes Raffler, David Lamparter, Nele Friedrich, Peter Vollenweider, Gérard Waeber, Gabi Kastenmüller, Zoltán Kutalik, Sven Bergmann   +9 more
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Dataset allowing for the identification of three new synthetic cannabimimetics featuring a norbornyl methyl side chain by spectrometric and spectroscopic techniques

Data in Brief, 2021
Synthetic cannabimimetics (SC) are a diverse group of new psychoactive substances with varying potency and harm potential. New SCs appear on the drug market every year, and reliable and correct identification of these new derivatives independent from the
Benedikt Pulver, Jan Riedel, Torsten Schönberger, Michael Pütz, Jan Schäper, Natalie Kunert, Klaus Putzer, Gunter Hermann, Volker Auwärter, Folker Westphal   +9 more
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Building blocks for automated elucidation of metabolites: Machine learning methods for NMR prediction

BMC Bioinformatics, 2008
Background Current efforts in Metabolomics, such as the Human Metabolome Project, collect structures of biological metabolites as well as data for their characterisation, such as spectra for identification of substances and measurements of their ...
Neumann Steffen, Egert Björn, Kuhn Stefan, Steinbeck Christoph   +3 more
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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, Jones Rebecca, Muncey Harriet J, Ebbels Timothy MD   +3 more
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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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Production of Exopolysaccharides by Cultivation of Halotolerant Bacillus atrophaeus BU4 in Glucose- and Xylose-Based Synthetic Media and in Hydrolysates of Quinoa Stalks

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, Jenny Lundqvist, Erik Nygren, Luis Romero-Soto, Katherine Marin, András Gorzsás, Mattias Hedenström, Markus Carlborg, Markus Broström, Ola Sundman, Cristhian Carrasco, Leif J. Jönsson, Carlos Martín   +12 more
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An Overview of Methods using 13C for Improved Compound Identification in Metabolomics and Natural Products

Frontiers in Plant Science, 2015
Compound identification is a major bottleneck in metabolomics studies. In nuclear magnetic resonance (NMR) investigations, resonance overlap often hinders unambiguous database matching or de novo compound identification.
Chaevien S Clendinen, Gregory S Stupp, Ramadan eAjredini, Brittany eLee-McMullen, Chris eBeecher, Chris eBeecher, Arthur S Edison   +6 more
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Non-invasive grading of astrocytic tumours from the relative contents of myo-inositol and glycine measured by in vivo mrs

Journal of the Belgian Society of Radiology, 2011
MRI and MRS are established methodologies for evaluating intracranial lesions. One MR spectral feature suggested for in vivo grading of astrocytic tumours is the apparent myo-Inositol (mI) intensity (ca 3.55ppm) at short echo times, although glycine (gly)
A P Candiota, C Majós, M Julià-Sapé
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Synthesis, spectroscopic investigation, molecular docking, ADME/T toxicity predictions, and DFT study of two trendy ortho vanillin-based scaffolds

Heliyon, 2023
In this article, we have synthesized two contemporary ortho-vanillin-based Salen-type ligands (H2L1/H2L2) characterized by modern spectroscopic tools. EDX analysis supports the elemental composition (C, N, O, and Br).
Dhrubajyoti Majumdar, Amit Dubey, Aisha Tufail, Dipankar Sutradhar, Sourav Roy   +4 more
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Nuclear Magnetic Resonance seq (NMRseq): A New Approach to Peptide Sequence Tags

Toxins, 2018
Structural analysis of peptides with nuclear magnetic resonance (NMR) spectroscopy generally relies on knowledge of the primary sequence to enable assignment of the resonances prior to determination of the three-dimensional structure.
David Wilson, Norelle L. Daly
doaj   +1 more source