• 제목/요약/키워드: partial least square

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Prediction on the Chiral Behaviors of Drugs with Amine Moiety on the Chiral Cellobiohydrolase Stationary Phase Using a Partial Least Square Method

  • Choi, Sun-Ok;Lee, Seok-Ho;Park Choo , Hea-Young
    • Archives of Pharmacal Research
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    • 제27권10호
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    • pp.1009-1015
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    • 2004
  • Quantitative Structure-Resolution Relationship (QSRR) using the Comparative Molecular Field Analysis (CoMFA) software was applied to predict the chromatographic behaviors of chiral drugs with an amine moiety on the chiral cellobiohydrolase (CBH) columns. As a result of the Quantitative CoMFA-Resolution Relationship study, using the partial least square method, prediction of the behavior of drugs with amine moiety upon chiral separation became possible from their three dimensional molecular structures. When a mixed mobile phase of 10 mM aqueous phosphate buffer (pH 7.0) - isopropanol (95 : 5) was employed, the best Quantitative CoMFA-Resolution Relationship, derived from the study, provided a cross-validated $q^2$ = 0.933, a normal $r^2$ = 0.995, while the best Quantitative CoMFA-Separation Factor Relationship, also derived from the study, yielded a cross-validated $q^2$ = 0.939, a normal $r^2$ = 0.991. When all of these results are considered, this QSRR-CoMFA analysis appears to be a very useful tool for the preliminary prediction on the chromatographic behaviors of drugs with an amine moiety inside chiral CBH columns.

근적외 분광분석법을 이용한 나프록센 정제의 정량분석 (Quantification of Naproxen in Pharmaceutical Formulation using Near-Infrared Spectrometry)

  • 김도형;우영아;김효진
    • 약학회지
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    • 제49권1호
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    • pp.1-5
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    • 2005
  • Near-infrared (NIR) spectroscopy has been widely applied in various field, since it is nondestructive and no sample preparation is required. In this paper, NIR spectroscopy was used for the determination of naproxen in a commercial pharmaceutical preparation. NIR spectroscopy was used to determine the content of naproxen in intact naproxen tablets containing 250 mg ($65.8\%$ nominal concentration) by collecting NIR spectra in the range of $1100{\sim}1750nm$. The laboratory-made samples had $46.1{\sim}85.5\%$ nominal naproxen concentration. The measurements were made by reflection using a fiber-optic probe and calibration was carried out by partial least square regression (PLSR). Model validation was performed by randomly splitting the data set into calibration and validation data set (63 samples as a calibration data set and 42 samples as a validation data set). The developed NIR calibration gave results comparable to the known values of tablets in a laboratorial manufacturing process with standard error of calibration (SEC) and standard error of prediction (SEP) of $1.06\%\;and\;1.04\%$, respectively. The NIR method showed good accuracy and repeatability. NIR spectroscopic determination in intact tablets allowed the potential use of real time monitoring for a running production process.

가시광 및 근적외선 분광기법을 이용한 방울토마토의 내부품질 예측에 관한 연구 (Study on Prediction of Internal Quality of Cherry Tomato using Vis/NIR Spectroscopy)

  • 김대용;조병관;모창연;김영식
    • Journal of Biosystems Engineering
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    • 제35권6호
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    • pp.450-457
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    • 2010
  • Although cherry tomato is one of major vegetables consumed in fresh vegetable market, the quality grading method is mostly dependant on size measurement using drum shape sorting machines. Using Visible/Near-infrared spectroscopy, apparatus to be able to acquire transmittance spectrum data was made and used to estimate firmness, sugar content, and acidity of cherry tomatoes grown at hydroponic and soil culture. Partial least square (PLS) models were performed to predict firmness, sugar content, and acidity for the acquired transmittance spectra. To enhance accuracy of the PLS models, several preprocessing methods were carried out, such as normalization, multiplicative scatter correction (MSC), standard normal variate (SNV), and derivatives, etc. The coefficient of determination ($R^2_p$) and standard error of prediction (SEP) for the prediction of firmness, sugar, and acidity of cherry tomatoes from green to red ripening stages were 0.859 and 1.899 kgf, with a preprocessing of normalization, 0.790 and $0.434^{\circ}Brix$ with a preprocessing of the 1st derivative of Savitzky Golay, and 0.518 and 0.229% with a preprocessing normalization, respectively.

Proposing Directions for Urban Design to Improve the Inclusiveness of the Port Hinterland

  • Ah, Hwang Sun
    • 한국항해항만학회지
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    • 제45권2호
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    • pp.42-53
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    • 2021
  • The port space can be considered to be the space in which the characteristics of the port city are best expressed. Also, since it acts as a representative gateway along with the airport, it can have a direct impact on the image of the region and country. However, the harbor hinterland has been a refuge during the war in the past, and it has been concentrating on development related to the port industry; hence, it has a poorer residential environment. Therefore, in this study, in order to ensure equal development in space and equal access to basic urban services, urban design directions were suggested for the harbor hinterland based on the concept of an inclusive city'. To this end, through factor analysis, urban planning elements that can be applied to urban design were derived, and through PLS(Partial Least Square)regression analysis, based on the opinions of residents and experts, urban design directions for the port hinterland were presented. The study site was Gamcheon Port, one of the Busan Ports in Korea, the hinterland of Gamcheon Port was a high slope, and the residential environment was relatively poor due to the dense concentration of older residential areas.

Social Networking Site Usage, Social Capital and Entrepreneurial Intention: An Empirical Study from Saudi Arabia

  • HODA, Najmul;FALLATAH, Mahmoud
    • The Journal of Asian Finance, Economics and Business
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    • 제9권5호
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    • pp.421-429
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    • 2022
  • Entrepreneurship research has focused on several factors that might affect the intention of an individual to start an enterprise. Using principles from social network theory and the entrepreneurial intention model (EI), the current research intends to investigate how social capital is formed on Social Networking Sites (SNS) and how the resulting social capital influences entrepreneurial intention. Using an online survey, 151 valid responses were received from university students. Applying partial least square structural equation modeling, positive and significant relationship was found between the SNS usage and bonding and bridging social capital. Further, it was also found that online-bonding social capital does not impact any of the three antecedents of entrepreneurial intention. On the other hand, online-bridging social capital significantly influences personal attitudes and subjective norms. It was also found that both personal attitude and perceived behavioral control significantly relate to EI, while the subjective norms do not relate significantly to EI. The paper contributes to the literature on technology-based human behavior and entrepreneurship in emerging countries, opening some areas for future research, while also providing some managerial insights. It also should be beneficial to educational institutions in understanding how the use of SNS use by students may be optimized.

Volatile Compounds for Discrimination between Beef, Pork, and Their Admixture Using Solid-Phase-Microextraction-Gas Chromatography-Mass Spectrometry (SPME-GC-MS) and Chemometrics Analysis

  • Zubayed Ahamed;Jin-Kyu Seo;Jeong-Uk Eom;Han-Sul Yang
    • 한국축산식품학회지
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    • 제44권4호
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    • pp.934-950
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    • 2024
  • This study addresses the prevalent issue of meat species authentication and adulteration through a chemometrics-based approach, crucial for upholding public health and ensuring a fair marketplace. Volatile compounds were extracted and analyzed using headspace-solid-phase-microextraction-gas chromatography-mass spectrometry. Adulterated meat samples were effectively identified through principal component analysis (PCA) and partial least square-discriminant analysis (PLS-DA). Through variable importance in projection scores and a Random Forest test, 11 key compounds, including nonanal, octanal, hexadecanal, benzaldehyde, 1-octanol, hexanoic acid, heptanoic acid, octanoic acid, and 2-acetylpyrrole for beef, and hexanal and 1-octen-3-ol for pork, were robustly identified as biomarkers. These compounds exhibited a discernible trend in adulterated samples based on adulteration ratios, evident in a heatmap. Notably, lipid degradation compounds strongly influenced meat discrimination. PCA and PLS-DA yielded significant sample separation, with the first two components capturing 80% and 72.1% of total variance, respectively. This technique could be a reliable method for detecting meat adulteration in cooked meat.

Computation of partial derivatives from an image

  • Yang, Woo-Suk;Han, Inhwan
    • 제어로봇시스템학회:학술대회논문집
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    • 제어로봇시스템학회 1992년도 한국자동제어학술회의논문집(국제학술편); KOEX, Seoul; 19-21 Oct. 1992
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    • pp.526-531
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    • 1992
  • Partial derivatives are easily computed analytically assuming that all the geometric information is known. However, there are computational difficulties in getting accurate partial derivatives directly from a range image since an image is a discrete version of continuous data contaminated with some noise. In this paper, we develop a general window function to compute partial derivatives based on the least square surface fitting method. A dynamic selective surface fitting method is introduced to make the window less sensitive to noise. Any degree of partial derivative can be obtained by a simple convolution between an image and window functions.

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Prediction of Chemical Compositions for On-line Quality Measurement of Red Pepper Powder Using Near Infrared Reflectance Spectroscopy (NIRS)

  • Lee, Sun-Mee;Kim, Su-Na;Park, Jae-Bok;Hwang, In-Kyeong
    • Food Science and Biotechnology
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    • 제14권2호
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    • pp.280-285
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    • 2005
  • Applicability of near infrared reflectance spectroscopy (NIRS) was examined for quality control of red pepper powder in milling factories. Prediction of chemical composition was performed using modified partial least square (MPLS) techniques. Analysis of total 51 and 21 red pepper powder samples by conventional methods for calibration and validation, respectively, revealed standard error of prediction (SEP) and correlation coefficient ($R^2$) of moisture content, ASTA color value, capsaicinoid content, and total sugar content were 0.55 and 0.90, 8.58 and 0.96, 31.60 and 0.65, and 1.82 and 0.86, respectively; SEP and $R^2$ were low and high, respectively, except for capsaicinoid content. The results indicate, with slight improvement, on-line quality measurement of red pepper powder with NIRS could be applied in red pepper milling factories.

RCMAC를 이용한 능동소음 제어시스템의 소음저감 성능개선 (Improvement Noise Attenuation Performance of the Active Noise Control System Using RCMAC)

  • 한성익;여대연;김새한;이권순
    • 동력기계공학회지
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    • 제14권5호
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    • pp.56-62
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    • 2010
  • In this paper, a recurrent cerebellar modulation articulation control (RCMAC) has been developed for improvement of noise attenuation performance in active noise control system. For the narrow band noise, a filter-x least mean square (FXLMS) method has bee frequently employed as an algorithm for active noise control (ANC) and has a partial satisfactory noise attenuation performance. However, noise attenuation performance of an ANC system with FXLMS method is poor for broad band noise and nonlinear path since it has linear filtering structure. Thus, an ANC system using RCMAC is proposed to improve this problem. Some simulations in duct system using harmonic motor noise and KTX cabin noise as a noise source were executed. It is shown that satisfactory noise attenuation performance can be obtained.

변압기 용량을 고려한 수용률 산출 시뮬레이터 개발에 관한 연구 (A Study on Simulator for Computing Demand Rate Considering a Transformer Capacity)

  • 김영일
    • 전기학회논문지P
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    • 제56권4호
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    • pp.179-185
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    • 2007
  • In this paper, the method of computing demand rate with respect to a transformer capacity is proposed and addressed to predict a future demand rate. The simulation data are taken from switchgears of a real medium voltage transformer. Data taken from the electrical instrument at 22.9 kVY power receiving panels are employed to evaluate the correlation between demand rate and power usage of transformer. It is verified a usefulness with respect to an proposed index of demand rate for transformer by using a least square error of regressive modeling, As a result of investigation and simulation on the spot to a few buildings, it is considered that there is necessity to make a partial amendment of demand rate being applicable currently for electrical energy saving in domestic.