• Journal of the Korean Magnetic Resonance Society
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• v.22 no.3
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• pp.46-53
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• 2018

NMR-based metabolomics needs various knowledge to elucidate metabolic perturbation such as NMR experiments, NMR spectrum processing, raw data processing, metabolite identification, statistical analysis, and metabolic pathway analysis regarding technical aspects. Among them, some concepts of raw data processing and multivariate analysis are not easy to understand but are important to correctly interpret metabolic profile. This article introduces NMR spectrum processing, raw data processing, and multivariate analysis.

• Proceedings of the KIEE Conference
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• 1987.07b
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• pp.1296-1300
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• 1987

NMR spectrum analysis is performed to obtain the preliminary data for cancer detection. As NMR spectrum of plasma is dominated by the resonances of water, the resonances of plasma lipoprotein lipid is obscured by the water resonance. Thus, we can obtain the signal of plasma lipoprotein lipid using Ultracentrifugation. we analyzed the spectrum measuring the mean line widths of the methyl and methylene resonances for normal control group. As a result, the line width was Hz To obtain a potentially valuable approach to the detection of cancer, the performance of additional clinical trials in larger populations will be made.

• Journal of the Korean Chemical Society
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• v.21 no.4
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• pp.256-261
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• 1977

The NMR spectrum of newly synthesized compound, trans-2-butenedial bishydrazone is analyzed. It is found that each peak in the AA'BB' spectrum of the compound is consisted of two lines and internal check cannot be accomplished by the usual analytical procedure. Correct line positions are obtained by varying gradually all the parameters, ${\delta}$, K, M, N, L so that the mid points of the doublets may approach observed line positions and the chemical shifts and the coupling constants of the compound are obtained from the result.

• Journal of Biosystems Engineering
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• v.18 no.3
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• pp.252-261
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• 1993

Nuclear magnetic resonance(NMR) was used to study a feasibility test for the possibility to develop a moisture sensor applicable for agricultural products such as raw and powdered grain. Samples of wheat flour and brown rice were tested with a 200MHz hydrogen NMR. The samples were loaded into 5mm NMR glass tubes and $30^{\circ}$ pulses were supplied to get resonance signals. Hydrogen spectrum intensities of the samples were compared to moisture content measured by a drying oven method. High linear correlations were obtained between the hydrogen spectrum intensity and moisture content. Therefore, moisure contents of agricultural products could be measured nondestructively utilizing the NMR principle. A low-cost design concept of the moisture sensor with the NMR principle was proposed for a practical use.

• Journal of the Korean Magnetic Resonance Society
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• v.20 no.1
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• pp.27-35
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• 2016

NMR spectrometer has been regarded as essential tool for structure elucidation in variable scientific field as like organic synthesis, natural product and macro protein research. Also NMR can be applied for defining dynamic behavior like ligand and receptor binding. One of advantage of research with NMR is that to be great confident to confirm structure and the measured sample could be recovered. Nevertheless NMR also has a weak points than other spectroscopic methods that require a lot of time for interpreting acquired spectrum and running time due to low sensitivity. For last two decade Bruker has developed hardware and software solution for overcome those weak points. In order to overcome low sensitivity Bruker introduced Cryo and Micro diameter probe head technology. And researcher can reduce the time for routine spectrum processing and interpretation works due to lots of introductions in software solutions for quantification, identification and statistics analysis. With four examples, this article describing those new hardware and software solutions in field of recent pharmaceutical research as follows. - New Horizons for NMR in the Biopharmaceutical Industry - The development and application of solid-state NMR spectroscopy (SSNMR) in pharmaceutical analysis - Assisted NMR Data Interpretation in Synthetic Chemistry - Complete Analysis of New Psychoactive Substances Using NMR.

• Journal of the Korean Society of Food Science and Nutrition
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• v.24 no.5
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• pp.702-706
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• 1995

A major component(compound A) in the ethylacetate fraction exhibited a strong antimicrobial activity was identified by UV, IR, FABMS and NMR. The compound A showed strong absorbance at 209, 259 and 359nm, indicating a flavonoid ring structure. IR spectrum possessed absorbance of OH at 3400∼3300cm-1, ketone at around 1650cm-1, and aromatic C=C at around 1660cm-1. Molecular weight of the compound A calculated as 478 from the information of m/z 479(M＋H)+ and m/z 477(M-H)+ in the FABMS spectrum. Molecular formula of this compound was found to be C22H22O12 from m/z 479.1220(＋3.1mmu for C22H23O12) of HRFABMS spectrum and from 13C-NMR spectrum. 1H-NMR and 13C-NMR spectra of the compound A revealed aromatic proton and benzene rings. Distortionless enhancement by polarization transfer(DEPT) exhibited that the compound A possessed 10 quaternary carbons and 3 substituted benzene rings including a methoxy group substitution. The compound A was identified as isorhamnetin 3-O-β-glucopyranoside by spectrophotometric methods in conjunction with 1H-1H COSY, 1H-13C COSY and HMBC, which revealed a flavone with OH group at 3, 5, 7, and 4' and methoxy group at 3' positions esterified to glucose.

• Proceedings of the Korean Society of Applied Pharmacology
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• 1996.04a
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• pp.183-183
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• 1996

Bacteriophage T4 endonuclease V initiates the repair of ultraviolet (UV)-induced pyrimidine dimer photoproducts in duplex DNA. The mechanism of DNA strand cleavage involves four sequential stens: linear diffusion along dsDNA, pyrimidine dimer-specific binding,l pyrimidine dimer-DNA glycosylase activity, and Af lyase activity. Although crystal structure is known for this enzyme, solution structure has not been yet known. In order to elucidate the solution structure of this enzyme NMR spectroscopy was used. As a basis for the NMR peak assignment of the protein, HSQC spectrum was obtained on the uniformly $\^$15/N-labeled T4 endonuclease V. Each amide peak of the spectrum were classified according to amino acid spin systems by interpreting the spectrum of $\^$15/N amino acid-specific labeled T4 endonuclease V. The assignment was mainly obtained from three-dimensional NMR spectra such as 3D NOESY-HMQC, 3D TOCSY-HMQC. These experiments were carried out will uniformly $\^$15/N-labeled sample. In order to assign tile resonance of backbon atom, triple-resonance theree-dimensional NMR experiments were also performed using double labeled($\^$15/N$\^$13/C) sample. 3D HNCA, HN(CO)CA, HNCO, HN(CA)HA spectra were recorded for this purpose. The results of assignments were used to interpret the interaction of this enzyme with DNA. HSQC spectrum was obtained for T4 endonuclease V with specific $\^$15/N-labeled amino acids that have been known for important residue in catalysis. By comparing the spectrum of enzyme*DNA complex with that of the enzyme, we could confirm the important role of some residues of Thr, Arg, Tyr in activity. The results of assignments were also used to predict the secondary structure by chemical shift index (CSI).

• Journal of the Korean Chemical Society
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• v.18 no.4
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• pp.239-243
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• 1974

By means of NMR spectrum analysis of the synthesized MBBA and EBBA, it has been found that benzene rings of p-n-butylaniline in both MBBA and EBBA molecules do not conjugate with the central double bond and the benzene ring is twisted from molecular plane of N-(p-methoxy or ethoxy benzylidene) group. And as a result of MO studies, the minimum energy conformation is found for the conformation of $30^{\circ}$ twisted angle. One sees reasonable agreement between theory and experiment.

• Bulletin of the Korean Chemical Society
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• v.22 no.5
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• pp.439-440
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• 2001

• Applied Biological Chemistry
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• v.16 no.1
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• pp.12-17
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• 1973

Alliin was isolated from deep-frozen garlic bulbs and purified into crystalline form. Purity of isolated alliin was assured by melting point determination and thin-layer chromatography. Sulfoxide bond and functional groups of amino acid were confirmed with IR spectrum, and vinyl bond with NMR spectrum. Molecular weight, allyl and other bonds were confirmed with MS spectrum.