• Journal of Biosystems Engineering
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• 제23권1호
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• pp.49-56
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• 1998

The objectives of this study were to develop models to predict the contents of moisture and protein of single kernel of brown rice based on visible/NIR (near-infrared) spectroscopic technique. The reflectance spectra of rice were obtained in the range of the wavelength 400 to 2,500 nm with 2 nm intervals. Multiple linear regression(MLR) and partial least squares (PLS) were used to develop the models. The MLR model using the first derivative spectra(10 nm of gap) with Standard Normal Variate and Detrending (SNV and Drt.) preprocessing showed the best results to predict moisture content of the sin린e kernel brown rice. To predict the protein content of a single kernel of brown ricer the PLS model used the raw spectra with multiplicative scatter correction(MSC) preprocessing over the wavelength of 1,100~1,500 nm.

• Molecular & Cellular Toxicology
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• 제4권2호
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• pp.170-176
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• 2008

The quantitative structure-activity relationship (QSAR) of a set of 35 flavonoid compounds presenting antioxidant activity was established by means of Genetic Algorithm-Multiple Linear Regression (GA-MLR) technique. Four-parametric models for two sets of data, the 1,1-diphenyl-2-picryl hydrazyl (DPPH) radical scavenging activity $(R^2=0.788,\;Q^2_{cv}=0.699\;and\;Q^2_{ext}=0.577)$ and scavenging activity of reactive oxgen species (ROS) induced by $H_2O_2 (R^=0.829,\;Q^2_{cv}=0.754\;and\;Q^2_{ext}=0.573)$ were obtained with low external predictive ability on a mass basis, respectively. Each model gave some different mechanistic aspects of the flavonoid compounds tested in terms of the radical scavenging activity. Topological charge, H-bonding complex and deprotonation processes were likely to be involved in the radical scavenging activity.

• Near Infrared Analysis
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• 제1권1호
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• pp.27-30
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• 2000

In this study, we investigated the feasibility of non-destructive determination of internal quality factors of Fuji apple fruit using near infrared(NIR) reflectance spectroscopy and developed the calibration models. As the reference methods, refractometer, titration and texture analyzer for sugar content, acidity and firmness were used, respectively. Samples were scanned from 1100∼2500nm with InfraAlyzer 500C spectrometer and SESAME software was used for data analysis. A multiple linear regression(MLR) analysis was performed to develop the calibrations. The correlation coefficient(R) and standard error of prediction(SEP) were as follows; 0.91, 0.41$^{\circ}$Brix for sugar content, 0.90, 0.04% for acidity and 0.84, 0.094 kg for firmness, respectively. This study shows that NIR spectroscopy can be used to evaluate the sugar content acidity and firmness of apple fruit with acceptable accuracy.

• Journal of Biosystems Engineering
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• 제33권1호
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• pp.63-68
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• 2008

This study was carried out to find a useful method to predict hardness of tomato using optical spectrum data. Optical spectrum of reflectance and transmittance data were collected processed by 9 kind of preprocessing methods-normalizations of mean, maximum and range, SNV (standard normal variate), MSC (multiplicative scatter correction), the first derivative and second derivative of Savitzky-Golay and Norris-Gap. With the preprocessed and non-processed original spectrum data, prediction models of hardness of tomato were developed using analytical tools of PLS (partial least squares) and MLR (multiple linear regression) and tested for their validation. The test of validation resulted that the analytical tools of PLS and MLR output similar performances while the transmittance spectra showed much better result than the reflectance spectra.

• Environmental Analysis Health and Toxicology
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• 제15권1_2호
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• pp.39-43
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• 2000

Linear alkyl sulfonates (LAS) constitute a large fraction of the surfactants used in cleaning processes in households, trade and industry Despite the industrial significance and the possible environmental impact of these compounds, the fast and inexpensive determination of LAS concentrations is still a difficult task. In this study, near infrared (NIR) spectroscopy which is a rapid spectroscopic analysis method compared with a traditional analytical method for the measurement of LAS concentration such as HPLC, GC and standard wet chemistry method. NIR spectra of LAS between 0.313 and 25.0% (w/v) in water were utilized to develop a calibration model. The best results (R ＝ 0.998, SEP ＝ 0.244% (w/v)) obtained by using partial least-squares regression with spectral data treatment and 2nd derivatization were comparable to the results (SEC ＝ 0.186% (w/v), SEP ＝ 0.206% (w/v)) obtained by using multiple linear least-squares regression (MLR). However, models based on derivative spectra have no significant advantage with MLR.

• Archives of Pharmacal Research
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• 제26권3호
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• pp.192-196
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• 2003

This study describes the synthesis of novel enol esters (3) and triketones (4) as analogues of succinylacetone (SA) (Ed- this abbreviation is introduced here based on your use of it in the body of the paper) and the evaluation on the mouse allogeneic mixed lymphocyte reaction (MLR) and the murine model of antigen-induced paw edema formation for immunosuppressive activity. Enol esters (3a-f) were about 2-4 fold more potent than SA in in vitro activity.

• Journal of the Korean Data and Information Science Society
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• 제7권2호
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• pp.247-256
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• 1996

본 논문은 깁스 표본 기법을 이용하여 Demster et al.(1981)에 의해 소개된 Field Mice자료를 분석하기 위하여 베이지안 계층적 모형을 적용시켜 보았다. Jeffrey의 사전확률을 이용한 사후 평균을 깁스 표본 기법을 이용하여 구하였고, 이로 부터 얻은 베이지안 추정량을 최소 자승 추정량, EM알고리즘을 이용한 랜덤 효과를 포함한 가능도함수에 대한 최대 가능도 추정량(MLR)과 비교하였다.

• Membrane and Water Treatment
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• 제1권3호
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• pp.181-192
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• 2010

A linear quantitative structure-property relationship (QSPR) model is presented for the prediction of rejection in permeation through membrane. The model was produced by using the multiple linear regression (MLR) technique on the database consisting of retention data of 25 pesticides in 4 different membrane separation experiments. Among the 3224 different physicochemical, topological and structural descriptors that were considered as inputs to the model only 50 were selected using several criteria of elimination. The physical meaning of chosen descriptor is discussed in detail. The accuracy of the proposed MLR models is illustrated using the following evaluation techniques: leave-one-out cross validation procedure, leave-many-out cross validation procedure and Y-randomization.

• 대한화학회지
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• 제59권6호
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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.

• 환경위생공학
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• 제17권4호
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• pp.61-67
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• 2002

NIRS(Near infrared spectroscopy) scanning from 1300nm to 2400nm was appl ied for the DEHP(di-(2 ethylhexyl)phthalate) in PVC(polyvinyl chloride_packing material. All samples were devided into calibration group and validation group. As a result of conduction the multiple regression analysis on the correlation between the NIR spectrum data and chemical assay value obtained by the Korea Food Sanitation Act. The validation model for measuring the DEHP content had R of 0.997, SEC of 0.132, SEP of 0.176 by MLR and R of 0.996, SEC of 0.142, SEP of 0.198 by PLS and the detection limit was 0.1%. The obtained results indicate that the NIR procedure can potentially be used as a nondestructive analysis method for the purpose of rapid and simple measurement of DEHP in PVC packing material.