• Journal of the Korean Chemical Society
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• v.59 no.6
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• pp.483-487
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• 2015

The different calculated quantum chemical descriptors by DFT method were used for prediction of some sulphanilamide Schiff bases inhibitor activity as a binding constant (log K). Multiple linear regression (MLR) and artificial neural network (ANN) were employed for developing the useful quantitative structure activity relationship (QSAR) model. The obtained results presented superiority of ANN model over the MLR one. The offering QSAR model is very easy to computation and Physico-Chemically interpretable. Sensitivity analysis was used to determine the relative importance of each descriptor in ANN model. The order of importance of each descriptor according to this analysis is: molecular volume, molecular weight and dipole moment, respectively. These descriptors appear good information related to different structure of sulphanilamide Schiff bases can participate in their inhibitor activity.

• Proceedings of the KIEE Conference
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• 1996.07b
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• pp.1012-1014
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• 1996

This paper proposes a real-time OFT implementation technique which is based on the finite-bit approximation of the DFT coefficients. The effect of the approximation is analytically investigated and its result is obtained in the form of an equation of noise to signal ratio. The analysis result is confirmed by comparing it with those of the computer simulation and the actual experiment for human sleep EEG data.

• The Transactions of the Korean Institute of Electrical Engineers P
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• v.58 no.2
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• pp.136-141
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• 2009

An AC generator is an important components in producing a electric power and so it requires highly reliable protection relays to minimize the possibility of demage occurring under fault conditions. Conventionally, a DFT based RDR has been used for protecting the generator stator winding. However, when DFTs based on Fourier analysis are used, it has been pointed out that defects can occur during the process of transforming a time domain signal into a frequency domain one which can lead to loss of time domain information. This paper proposes the internal fault detection and fault type discrimination for the stator winding by applying the detailed coefficients by Daubechies Wavelet Transform to overcome the defects in the DFT process. For the case studies reported in the paper, a model system was established for the simulations utilizing the ATP, and this verified the effectiveness of the proposed technique through various off-line tests carried out on the collected data. The propose method is shown to be able to rapidly identify internal fault and did not operate a miss-operation for all the external fault tested.

• The Transactions of The Korean Institute of Electrical Engineers
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• v.61 no.4
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• pp.542-548
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• 2012

This study presents a new method of system modeling by using the Discrete Fourier Transform for the position control system of DC Motor. And the proposed method is similar to the method of System Identification by analysis of correlation of the measured input-output data. The measured output signals are transformed to the frequency domain using DFT. The Fourier Spectrum of the transformed signals is used for knowing to the feature of having an important effect on the system. And transfer function of the second order system is estimated by the dominant parameter which is computed in the magnitude and the phase of Fourier spectrum of the transformed signals. In addition, the output signal includes the unique feature of system. So, although the basic parameter of the system is unknown for us, the proposed method has an advantage to system modeling. And the controller is easily designed by the estimated transfer function. Thus, in this paper, the proposed method is applied to the system modeling for the position control system of DC Motor and the PD-controller is designed by the estimated model. And the efficiency and the reliability of the proposed method are verified by the experimental result.

• The Journal of Korean Institute of Electromagnetic Engineering and Science
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• v.22 no.4
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• pp.462-469
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• 2011

In this paper, we propose a novel hybrid codebook design method which combines DFT matrix based codebook for Rayleigh fading and LOS codebook for direct path. Link-level performances employing hybrid codebook outperform the ones employing the conventional codebooks when K-factor of Rician distribution is 0.28 to 0.99. Moreover hybrid codebook shows good performances over not only Rayleigh channel but also high K's Rician channels.

• Journal of dental hygiene science
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• v.14 no.3
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• pp.371-378
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• 2014

This study aims to evaluate the influence of vitamin and mineral supplement intake, and degree of calcium and phosphorus intake on occurrence of dental caries in primary teeth. Research data was derived from the Fourth Korean National Health and Nutrition Examination Survey (KNHANES) and 1,139 Korean children of 3 to 6 years were selected as subject for this study. The dft index, nutrition factor including vitamin or mineral supplement intake and degree of intake for calcium (Ca) and phosphorus (P) were identified. Chi-square test was performed to assess the difference in socioeconomic status, oral health behavior and nutrition factor, including vitamin or mineral supplement intake and degree of intake for Ca and P. Linear regression analysis was performed to identify the relationship between the dft index and the related variables. As a result, the dft index was increased with the age. Significant differences in Ca intake was examined according to the sex, and P intake was different according to the sex in 3-year-old group. Among the 4-year-old children, the vitamin and mineral supplement takers had 1.206 less dft index than the non-takers. In conclusion, intake of Ca, P and vitamin/mineral supplement was not a pivotal factor to influence the incidence of primary teeth caries. However, significantly low dft index was observed from 4-year-old group who intake vitamin or mineral.

• Journal of the Korean Institute of Intelligent Systems
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• v.22 no.2
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• pp.181-186
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• 2012

Recently there has been many active researches on searching similar sequences from data generated with the passage of time. Those data are classified as time series data or sequence data and have different semantics from scalar data of traditional databases. In this paper similar sequence search retrieves sequences that have a similar trend of value changes. At first we have transformed the original sequences by applying DFT. The converted data are more suitable for trend analysis and they require less number of attributes for sequence comparisons. In addition we have developed a region-based query and we applied bitmap indexes which could show better performance in data warehouse. We have built bitmap indexes with varying number of attributes and we have found the least cost query plans for efficient similar sequence searches.

• Mass Spectrometry Letters
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• v.13 no.3
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• pp.49-57
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• 2022

During electrospray ionization mass spectrometry (ESI-MS) analysis of proteins, the addition of supercharging agents allows for adjusting the maximal charge state, affecting the charge state distribution, and increases the number of ions reaching the detector thus, improving signal detection. We postulate that in di-substituted arene isomers, molecules with higher polarizability values should generate greater interactions and hence elicit higher signal intensities. Polarizability is an electronic parameter which has been demonstrated to predict many chemical interactions. Many properties can be predicted based on charge polarization. Molecular polarizability is a vital descriptor for explaining intermolecular interactions. We employed DFT (density functional/Hartree-Fock hybrid model, B3LYP)-derived descriptors and computed molecular polarizability for ten disubstituted arene reagents, each set made up of three (ortho, meta, para) isomers, with reported use as supercharging reagents during ESI experiments. The atomic electronic inputs were ionization potential (IP), electron affinity (EA), electronegativity (𝛘), hardness (η), chemical potential (µ), and dipole moment (D). We determined that the para isomers showed the highest polarizability values in nine of the ten sets. There was no difference between the ortho and meta isomers. Polarizability also increased with increasing complexity of the substituents on the benzene ring. Polarizability correlated positively with IP, EA, 𝛘, η, and D but correlated negatively with chemical potential. This DFT study predicts that the para isomers of di-substituted arene isomers should elicit the strongest ESI responses. An experimental comparison of the three isomers, especially of larger supercharging molecules, could be carried out to establish this premise.

• Journal of the Korean Chemical Society
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• v.55 no.3
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• pp.392-399
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• 2011

Two conformations of benzoic acid derivatives ($NH_2$, OH, H, F, Cl, CN, NO, $NO_2$) have been investigated at MP2, DFT and HF level using the 6-311++G(d,p) basis set. It was found that the cis isomers are more stable. Hydrogen bonding formation of benzoic acids has been estimated from stabilization energies. The calculated hydrogen-bonding energies of dimers showed a cooperative interaction in the cyclic ones. It was found that an electron-releasing group (ERG) into the phenyl rings resulted in the formation of more stable hydrogen bonding. Red shift of O-H bond was found from -565.3 to -589.3 for dimers. The natural bond orbital (NBO) analysis was applied to characterize nature of the interaction.

• Bulletin of the Korean Chemical Society
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• v.30 no.9
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• pp.2077-2082
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• 2009

The conformational and electronic properties of 2-cyano-3-(thiophen-2-yl)acrylic acid (TCA) in analogues used as sensitizers in dye-sensitized solar cells was examined using density functional theory (DFT) and natural bond orbital analysis methods. A relaxed potential energy surface scan was performed on NKX-2677 by rotating the C-C bond between the thiophene and cyanoacrylic acid which yielded activation energy barriers of about 13 kcal/mol for both E and Z configurations. The most stable conformation of all the analogues was E-180 except for NKX-2587 which has an electrostatic repulsion between the oxygen of the coumarin and the nitrogen of the cyanoacrylic acid. The increase in the electron delocalization between the thiophene and cyanoacrylic acid influences the stability for most of the analogues. But for NKX-2600, even though there was a greater deviation from the planarity of TCA, the stability was mainly due to the presence of a weak hydrogen bond between the hydrogen of the methyl group of the amine located in the donor moiety and the nitrogen of the cyanoacrylic acid. The vertical excitation energies of the analogues containing TCA were calculated by time-dependent DFT method. There were slight differences in its vertical excitation energies but the oscillator strengths vary significantly especially in the case of NKX-2600.