• Journal of Korean Ophthalmic Optics Society
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• v.2 no.1
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• pp.17-24
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• 1997

The Voight function which results from the convolution of the Gauss and Lorentz function is applied the MAS-NMR simulation of mixed alkali glasses and the glasses doped transition metal oxides. It is well known that the convolution of the Gauss and Lorentz function cannot be integrated in closed form for arbitrary values. So we make the new computer simulation program from which the Voight lineshape is obtained. The results are accorded well with the MAS-NMR spectra and we can find out the very small change of MAS-NMR lineshape.

• Journal of the Mineralogical Society of Korea
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• v.18 no.1
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• pp.45-52
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• 2005

The recent development and advances in 2 dimensional solid-state NMR, particularly, triple quantum (3Q) MAS NMR yield much improved resolution compared with conventional 1 dimensional MAS NMR, allowing us to study the distributions of cations and anions in the non-crystalline silicate glasses and melts. Here, we present the recent progress made by 3QMAS NMR spectra of silicate glasses quenched from melts at pressures up to 10 GPa in a multi-anvil apparatus, revealing previously unknown details of structures of covalent oxide glasses and melts at high pressure.

• Bulletin of the Korean Chemical Society
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• v.14 no.3
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• pp.416-418
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• 1993

• Bulletin of the Korean Chemical Society
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• v.19 no.9
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• pp.934-942
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• 1998

$^13CO$ chemisorbed on platinum particles in L-zeolite has been investigated by static and magic angle spinning NMR spectroscopy. The representative spectra are composed of a broad asymmetric peak with a center of gravity at 230±30 ppm and a sharp symmetric peak at 124±2 ppm which is tentatively assigned to physisorbed $CO_2$, on inner walls of L-zeolite. Overall, the broad resonance component is similar to our previous results of highly dispersed (80-96%) CO/Pt/silica or CO/Pt/alumina samples, still showing metallic characters. The principal difference is in the first moment value. The broad peak in the spectra is assigned to CO linearly bound to Pt particles in the L-zeolites, and indicates a distribution of isotropic shifts from bonding site to bonding site. The NMR results reported here manifest that the Pt particles inside of the L-zeolites channels are not collectively the same with the ones supported on silica or alumina with similar dispersion in terms of Pt particle shape and/or ordering of Pt atoms in a particle. As a result, Pt particles of CO/Pt/L-zeolite were agglomerated accompanying CO desorption upon annealing. There were no definite changes in the NMR spectra due to differences of exchanged cations. Comparison of our observation on CO/Pt/L-zeolite with Sharma et al.'s reveals that even when the first moment, the linewidtb, and the relaxation times of the static spectra and the dispersion measured by chemisorption are similar, the properties of Pt particles can be dramatically different. Therefore, it is essential to take advantage of the strengths of several techniques together in order to interpret data reliably, especially for the highly dispersed samples.

• Journal of the Mineralogical Society of Korea
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• v.22 no.4
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• pp.343-352
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• 2009

High-resolution Solid-state NMR provides element specific and quantitative information and also resolves, otherwise overlapping atomic configurations in multi-component non-crystalline silicates. Here we report the preliminary results on the effect of composition on the structure of CMAS (CaO-MgO-$Al_2O_3-SiO_2$) silicate glasses, as a model system for basaltic magmas, using the high-resolution 1D and 2D solid-state NMR. The $^{27}Al$ MAS NMR spectra for the CMAS silicate glasses show that four-coordinated Al is predominant, demonstrating that $Al^{3+}$ is network forming cation. The peak position moves toward lower frequency about 4.7 ppm with increasing $X_{MgO}$ due to an increase in $Q^4$(4Si) fraction with increasing Si content, indicating that Al are surrounded only by bridging oxygen. $^{17}O$ MAS NMR spectra for $CaAl_2SiO_6$ and $CaMgSi_2O_6$ glasses qualitatively suggest that NBO fraction in the former is smaller than that in $CaMgSi_2O_6$ glasses. As $^{17}O$ 3QMAS NMR spectrum of model quaternary aluminosilicate glass resolved distinct bridging and non-bridging oxygen environments, atomic structure for natural magmas can also be potentially probed using high-resolution 3QMAS NMR.

• Journal of the Korean Magnetic Resonance Society
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• v.6 no.2
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• pp.94-102
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• 2002

An interesting recent application of intermolecular NOE experiment is the saturation transfer difference NMR(STD-NMR) method that is useful in screening compound libraries to identify bio-active ligands. This technique also identifies the group epitopes of the bound ligand in a reversibly forming protein-ligand complex. We present here a complete relaxation and conformational exchange matrix (CORCEMA) theory (Moseley et al., J. Magn. Reson. B, 108, 243-261 (1995)) applicable for the STD-NMR experiment. Using some ideal model systems we have analyzed the factors that influence the STD intensity changes in the ligand proton NMR spectrum when the resonances from some protons on the receptor protein are saturated. These factors will be discussed and some examples of its application in some model systems will be presented. This CORCEMA theory for STD-NMR and the associated algorithm are useful in a quantitative interpretation of the STD-NMR effects, and are likely to be useful in structure-based drug design efforts. They are also useful in a quantitative characterization of protein-protein (or protein-nucleic acid) contact surfaces from an intermolecular cross-saturation NMR experiment.

• Investigative Magnetic Resonance Imaging
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• v.12 no.2
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• pp.107-114
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• 2008

Purpose : The aim of this study is to determine possibility of application of in vivo proton ($^1H$) magnetic resonance spectroscopy (MRS) in distinguishing cystic mass arising around pancreas by comparison of in vivo MRS, in vitro MRS using 3T MR machine, based on nuclear magnetic resonance (NMR). Materials and Methods : We obtained spectra of in vivo MRS, in vitro MRS and NMR from abdominal mass arising around pancreas (mucinous cystic neoplasm=5, intraductal papillary mucin producing tumor=5, pseudocyst=1, and lymphangioma=1). We estimated existence of peak of in vivo MRS, and in vitro MRS concordant to that of NMR. We also evaluated differential peak for predicting specific disease. Results : Correlation of presence of peak with NMR showed showed sensitivity of 29.6%, specificity of 82.6% and accuracy of 67.7% on in vivo MRS (p = 0.096, McNemar test), sensitivity of 57.1% and specificity of 92.6% and accuracy of 82.3% on in vitro MRS (p = 0.362, McNemar test). The spectra of NMR for IPMT showed more frequent peaks at 3.5-4.0 ppm (p=0.026). Conclusion : Although chemical analysis, using NMR could be regarded as possible tool to differentiate cystic masses, in vivo and in vitro MRS need further technical evolution for clinical application.

• Journal of the Mineralogical Society of Korea
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• v.25 no.4
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• pp.271-282
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• 2012

We explore the effect of removal of organic ligand on the atomic configurations around oxygen in hydroxyl groups in amorphous silica gel (synthesized through hydrolysis of $SiCl_4$ in diethyl-ether) using high resolution $^{17}O$ solid state NMR spectroscopy. $^1H$ and $^{29}Si$ MAS NMR spectra for amorphous silica gel showed diverse hydrogen environments including water, hydroxyl groups (e.g., hydrogen bonded silanol, isolated silanol), and organic ligands (e.g., alkyl chain) that may interact with surface hydroxyls in the amorphous silica gel, for instance, forming silica-organic ligand complex (e.g., Si-$O{\cdots}R$). These physically and chemically adsorbed organic ligands were partly removed by ultrasonic cleaning under ethanol and distilled water for 1 hour. Whereas $^{17}O$ MAS NMR spectra with short pulse length ($0.175{\mu}s$) at 9.4 T and 14.1 T for as-synthesized amorphous silica gel showed the unresolved peak for Si-O-Si and Si-OH structures, the $^{17}O$ MAS NMR spectra with long pulse length ($2{\mu}s$) showed the additional peak at ~0 ppm. The peak at ~0 ppm may be due to Si-OH structure with very fast relaxation rate as coupled to liquid water molecules or organic ligands on the surface of amorphous silica gel. The observation of the peak at ~0 ppm in $^{17}O$ MAS NMR spectra for amorphous silica gel became more significant as the organic ligands were removed. These results indicate that the organic ligands on the surface of amorphous silica gel interact with oxygen atoms in Si-OH and provide the information about atomic structure of silanol and siloxane in amorphous silica gel. The current results could enhance the understanding of dehydration mechanism of diverse silicates, which is known as atomic scale origins of intermediate depth (approximately, 70~300 km) earthquakes in subduction zone.

• Journal of the Korean Magnetic Resonance Society
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• v.22 no.2
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• pp.26-33
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• 2018

Xanthium sibiricum is used as a traditional folk medicine for the treatment of cancer, fever, headache, nasal sinusitis, and skin pruritus. This study aimed to identify components from Xanthium sibiricum extracts using an SPE-800MHz NMR-MS hyphenated system. The simultaneous acquisition of MS and NMR spectra from the same chromatographic peaks significantly increases the depth of information acquired for the compound and allows the elucidation of structures that would not be possible using MS or NMR data alone. LC -NMR analysis was conducted using a HPLC separation system coupled to 800 MHz spectrometer equipped with a cryoprobe, and a SPE unit was used to automatically trap chromatographic peaks using a HPLC pump. LC-MS analysis was conducted with a Q-TOF MS instrument using ESI ionization in the negative ion mode. Using the hyphenated analysis, several secondary metabolites were identified, such as 3',5'-O-dicaffeoylquinic acid, 1',5'-O-dicaffeoyl- quinic acid, and ethyl caffeate. These results demonstrate that the SPE-800MHz NMR-MS hyphenated system can be used to identify metabolites within natural products that have complex mixtures.

• Journal of the Korean Magnetic Resonance Society
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• v.4 no.1
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• pp.12-18
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• 2000

Metakaolinite produced by thermal transformation from kaolinite was studied by 27Al multiple quantum magic angel spinning (MQMAS) NMR technique in addition to 1-dimensional 27Al and 29Si MAS NMR. Our results confirm that 4-, 5-, 6- coordinated aluminum sites co-exit with some distribution of isotropic chemical shifts. This is consistent with amorphous character of metakaolinite observed with X-ray diffraction. In addition, characterization with MQMAS is briefly discussed in comparison with other NMR techniques to identify different aluminum sites especially when peaks are severely overlapped in 1-dimensional 27Al MAS NMR spectra.