Large-Scale Computation of Nuclear Magnetic Resonance Shifts for Paramagnetic Solids Using CP2K

2017 ◽  
Vol 14 (1) ◽  
pp. 377-394 ◽  
Author(s):  
Arobendo Mondal ◽  
Michael W. Gaultois ◽  
Andrew J. Pell ◽  
Marcella Iannuzzi ◽  
Clare P. Grey ◽  
...  
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Large Scale ◽  
Nuclear Magnetic

scholarly journals One-Pot Synthesis of 7, 7-Dimethyl-4-Phenyl-2-Thioxo-2,3,4,6,7, 8-Hexahydro-1H-Quinazoline-5-OnesUsing Zinc Ferrite Nanocatalyst and Its Bio Evaluation

Catalysts ◽  
2021 ◽  
Vol 11 (4) ◽  
pp. 431
Author(s):  
Tentu Nageswara Rao ◽  
Nalla Krishnarao ◽  
Faheem Ahmed ◽  
Suliman Yousef Alomar ◽  
Fadwa Albalawi ◽  
...  
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Zinc Ferrite ◽  
Large Scale ◽  
Cyano Group ◽  
Proton Nuclear Magnetic Resonance ◽  
Scale Production ◽  
One Pot ◽  
Antibacterial And Antifungal ◽  
Nuclear Magnetic

A simple and highly efficient protocol for the synthesis of derivatives 7, 7-dimethyl-4-phenyl-2-thioxo-2, 3, 4, 6, 7, 8-hexahydro-1H-quinazoline-5-one from 5, 5-dimethyl cyclohexane-1, 3-dione (4a–4h) (dimedone) has been described. The aryl aldehydes were substituted with thiourea in the presence of synthesized zinc ferrite nanocatalyst, which increased the yield under reflux through condensation, followed by cyclization to give desired products. The other advantages are that it is eco-friendly and economically affordable for large-scale production. Structural validation and characterization of all the newly synthesized compounds were evaluated by spectral analysis (mass spectrometry, proton nuclear magnetic resonance (1HNMR), and Carbon-13 nuclear magnetic resonance(13CNMR)spectroscopies. The structure of antibacterial and antifungal assays was performed with the newly synthesized compounds. The antimicrobial activity of title compounds possessing electron-withdrawing groups such as (4e–4h) (Cl, Br, and cyano group) exhibited more active potential than the electron-donating groups, C6H5,4-C6H4, 3-OC2H5-4OH-C6H3, etc., (4a–4d) containing moiety.

scholarly journals A New Hybrid Inversion Method for 2D Nuclear Magnetic Resonance Combining TSVD and Tikhonov Regularization

2021 ◽  
Vol 7 (2) ◽  
pp. 18
Author(s):  
Germana Landi ◽  
Fabiana Zama ◽  
Villiam Bortolotti
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Tikhonov Regularization ◽  
Large Scale ◽  
Regularization Parameter ◽  
High Sensitivity ◽  
Inversion Method ◽  
Nmr Relaxometry ◽  
Value Decomposition ◽  
Nuclear Magnetic

This paper is concerned with the reconstruction of relaxation time distributions in Nuclear Magnetic Resonance (NMR) relaxometry. This is a large-scale and ill-posed inverse problem with many potential applications in biology, medicine, chemistry, and other disciplines. However, the large amount of data and the consequently long inversion times, together with the high sensitivity of the solution to the value of the regularization parameter, still represent a major issue in the applicability of the NMR relaxometry. We present a method for two-dimensional data inversion (2DNMR) which combines Truncated Singular Value Decomposition and Tikhonov regularization in order to accelerate the inversion time and to reduce the sensitivity to the value of the regularization parameter. The Discrete Picard condition is used to jointly select the SVD truncation and Tikhonov regularization parameters. We evaluate the performance of the proposed method on both simulated and real NMR measurements.

scholarly journals “One-shot” analysis of wine parameters in non-Saccharomyces large-scale alcohol reduction processes with one- and two-dimensional nuclear magnetic resonance

2019 ◽  
Vol 15 ◽  
pp. 02016
Author(s):  
J.E. Herbert-Pucheta ◽  
C. Pino-Villar ◽  
F. Rodríguez-González ◽  
G. Padilla-Maya ◽  
D. Milmo-Brittingham ◽  
...  
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Large Scale ◽  
Correlation Spectroscopy ◽  
Wine Industry ◽  
Proton Nuclear Magnetic Resonance ◽  
Resonance Spectroscopy ◽  
Two Dimensional ◽  
Alcohol Reduction ◽  
Nuclear Magnetic

Facing climate change in wine industry comprises the implementation of strategies, such as to reduce alcohol in wines, promoted by abnormal increment of sugar levels in wine grapes. The present work discusses the first industrial-scale use of specific yeast strains able to produce wine with reduced alcoholic concentration. Reduction of alcohol content and quantification of key metabolites associated to oenological practice and/or quality were simultaneously measured in a “one-shot” way with proton Nuclear Magnetic Resonance Spectroscopy. Novel relevant metabolites were revealed with the use of a two-dimensional 1H-13C HSQC multipresat correlation spectroscopy, whereas a detailed methodological NMR description is stressed, towards revealing novel resonances within the NMR signature. The use of multitask analytical methods to simultaneously describe alcohol reduction and NMR targeting, completes the portfolio of NMR solutions recently proposed to the World Organisation of Vine and Wine for as well quantify aging and varieties.

scholarly journals Primordial Krebs-cycle-like non-enzymatic reactions detected by mass spectrometry and nuclear magnetic resonance

2017 ◽  
Vol 2 ◽  
pp. 52 ◽  
Author(s):  
Markus A. Keller ◽  
Paul C. Driscoll ◽  
Christoph B. Messner ◽  
Markus Ralser
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Large Scale ◽  
Krebs Cycle ◽  
Resonance Spectroscopy ◽  
Enzymatic Reactions ◽  
Reaction Conditions ◽  
H Nmr ◽  
Krebs Cycle Intermediates ◽  
Nuclear Magnetic

Background: Metabolism is the process of nutrient uptake and conversion, and executed by the metabolic network. Its evolutionary precursors most likely originated in non-enzymatic chemistry. To be exploitable in a Darwinian process that forms a metabolic pathway, non-enzymatic reactions need to form a chemical network that produces advantage-providing metabolites in a single, life compatible condition. In a hypothesis-generating, large-scale experiment, we recently screened iron and sulfur-rich solutions, and report that upon the formation of sulfate radicals, Krebs cycle intermediates establish metabolism-like non-enzymatic reactivity. A challenge to our results claims that the results obtained by liquid chromatography-selective reaction monitoring (LC-SRM) would not be reproducible by nuclear magnetic resonance spectroscopy (1H-NMR). Methods: This study compared the application of the two techniques to the relevant samples. Results: We detect hundred- to thousand-fold differences in the specific limits of detection between LC-SRM and 1H-NMR to detect Krebs cycle intermediates. Further, the use of 1H-NMR was found generally problematic to characterize early metabolic reactions, as Archean-sediment typical iron concentrations cause paramagnetic signal suppression. Consequently, we selected non-enzymatic Krebs cycle reactions that fall within the determined technical limits. We confirm that these proceed unequivocally as evidenced by both LC-SRM and 1H-NMR. Conclusions: These results strengthen our previous conclusions about the existence of unifying reaction conditions that enables a series of co-occurring metabolism-like non-enzymatic Krebs cycle reactions. We further discuss why constraints applying to metabolism disentangle concentration from importance of any reaction intermediates, and why evolutionary precursors to metabolic pathways must have had much lower metabolite concentrations compared to modern metabolic networks. Research into the chemical origins of life will hence miss out on the chemistry relevant for metabolism if its focus is restricted solely to highly abundant and unreactive metabolites, including when it ignores life-compatibility of the reaction conditions as an essential constraint in enzyme evolution.

scholarly journals Altered Metabolic Profile in Congenital Lung Lesions Revealed by 1H Nuclear Magnetic Resonance Spectroscopy

2014 ◽  
Vol 2014 ◽  
pp. 1-8 ◽  
Author(s):  
Maria Chiara Mimmi ◽  
Maurizio Ballico ◽  
Ghassan Nakib ◽  
Valeria Calcaterra ◽  
Jose Louis Peiro ◽  
...  
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Large Scale ◽  
Relative Concentration ◽  
Control Sample ◽  
Resonance Spectroscopy ◽  
Lung Lesions ◽  
Nuclear Magnetic

Congenital lung lesions are highly complex with respect to pathogenesis and treatment. Large-scale analytical methods, like metabolomics, are now available to identify biomarkers of pathological phenotypes and to facilitate clinical management. Nuclear magnetic resonance (NMR) is a unique tool for translational research, as in vitro results can be potentially translated into in vivo magnetic resonance protocols. Three surgical biopsies, from congenital lung malformations, were analyzed in comparison with one control sample. Extracted hydrophilic metabolites were submitted to high resolution 1H NMR spectroscopy and the relative concentration of 12 metabolites was estimated. In addition, two-dimensional NMR measurements were performed to complement the results obtained from standard monodimensional experiments. This is one of the first reports of in vitro metabolic profiling of congenital lung malformation. Preliminary data on a small set of samples highlights some altered metabolic ratios, dealing with the glucose conversion to lactate, to the relative concentration of phosphatidylcholine precursors, and to the presence of myoinositol. Interestingly some relations between congenital lung lesions and cancer metabolic alterations are found.

NMR quantum computing - lessons for the future

2001 ◽  
Vol 1 (Special) ◽  
pp. 134-142
Author(s):  
L. Vandersypen ◽  
I. Chuang
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Quantum Computing ◽  
Magnetic Resonance ◽  
Large Scale ◽  
Experimental Methods ◽  
Quantum Systems ◽  
Quantum Computers ◽  
Physical Systems ◽  
The Future ◽  
Nuclear Magnetic

Future physical implementations of large-scale quantum computers will face significant practical challenges. Many useful lessons can be drawn from present results with Nuclear Magnetic Resonance realizations of controllable two, three, five, and seven qubit quantum systems. We summarize various experimental methods and theoretical procedures learned in this work which will be of considerable value in building and testing quantum processors with a wide variety of physical systems.

scholarly journals Quantitative Serum Nuclear Magnetic Resonance Metabolomics in Large-Scale Epidemiology: A Primer on -Omic Technologies

2017 ◽  
Vol 186 (9) ◽  
pp. 1084-1096 ◽  
Author(s):  
Peter Würtz ◽  
Antti J Kangas ◽  
Pasi Soininen ◽  
Debbie A Lawlor ◽  
George Davey Smith ◽  
...  
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Large Scale ◽  
Nuclear Magnetic

Quasi-2D block inversion of large-scale surface nuclear magnetic resonance profile data using a laterally constrained model

Geophysics ◽  
2017 ◽  
Vol 82 (2) ◽  
pp. JM1-JM14 ◽  
Author(s):  
Chuandong Jiang ◽  
Xinlei Shang ◽  
Tingting Lin ◽  
Qingming Duan ◽  
Jun Lin
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Water Content ◽  
Large Scale ◽  
Two Dimensions ◽  
Maximum Efficiency ◽  
Profile Data ◽  
Deep Aquifers ◽  
Constrained Model ◽  
Nuclear Magnetic

The water content of underground structures can be imaged using surface nuclear magnetic resonance (NMR) in one dimension, two dimensions, or recently, three dimensions. The maximum efficiency can be obtained with a coincident loop configuration in a large-scale area, although the resolution is limited. We have developed a quasi-2D block inversion to characterize a horizontal continuous underground aquifer using a laterally constrained model to improve the resolution of thin aquifers and deep aquifers. Through the simulation of flat surface and irregular surface models, a horizontally layered aquifer with continuously variable water content and [Formula: see text] can be imaged through quasi-2D block inversion, which is more optimized than the traditional 1D block or 1D or 2D smooth inversion methods. Finally, using a series of profile data obtained from surface NMR field measurements in Mongolia, we determine that quasi-2D block inversion based on a laterally constrained model can significantly improve the discontinuity and heterogeneity caused by splicing images in a 1D block inversion and can provide a reliable result of the distribution of continuous aquifers for hydrogeology surveys over a large-scale area.

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