• Korean Chemical Engineering Research
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• v.45 no.6
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• pp.596-603
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• 2007

Rapid or on-line coal analysis is of great interest in coal industry as it would allow efficient plant operation. Multivariate analysis has been applied to near-infrared(NIR) spectra coal for investigating the relationship between coal properties(%) (moisture, ash, volatile matter, fixed carbon, carbon, hydrogen, nitrogen, oxygen, sulfur), heating value(kcal/kg) and corresponding near-infrared spectral data. The quantitative analysis was carried out by applying PLS(partial least squares regression) to determine a methodology able to establish a relationship between coal properties and NIR spectral data being applied mathematical pre-treatments for minimizing the physical features of the samples. As a results of the analysis, this technique is able to classify the species of coals and to predict the all coal properties except ash, nitrogen and sulfur. The efficient operation of coal fired power plant is expected owing to real time on-line coal analysis of moisture and heating value.

• Korean Chemical Engineering Research
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• v.45 no.1
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• pp.87-92
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• 2007

Recently, developments of process monitoring system in order to detect and diagnose process abnormalities has got the spotlight in process systems engineering. Normal data obtained from processes provide available information of process characteristics to be used for modeling, monitoring, and control. Since modern chemical and environmental processes have high dimensionality, strong correlation, severe dynamics and nonlinearity, it is not easy to analyze a process through model-based approach. To overcome limitations of model-based approach, lots of system engineers and academic researchers have focused on statistical approach combined with multivariable analysis such as principal component analysis (PCA), partial least squares (PLS), and so on. Several multivariate analysis methods have been modified to apply it to a chemical process with specific characteristics such as dynamics, nonlinearity, and so on.This paper discusses about missing value estimation and sensor fault identification based on process variable reconstruction using dynamic PCA and canonical variate analysis.

• Journal of the Korean Chemical Society
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• v.47 no.1
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• pp.19-25
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• 2003

A spectrophotometric method for the simultaneous determination of anionic and nonionic surfactant based on the application of multivariate calibration method such as principal component regression(PCR) and partial least squares(PLS) has been studied. The calibration models in PCR and PLS were obtained from the spectral data in the range of 400~700 nm for each standard of a calibration set of 26 standards, each containing different amounts of two surfactants. The relative standard error of prediction(RSEP$_{\alpha}$) was obtained to assess the model goodness in quantifying each analyte in a 5 validation samples which containing different amounts of two surfactants.

• Journal of Pharmaceutical Investigation
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• v.41 no.6
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• pp.377-380
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• 2011

The Artemisia princeps (Compositae) has been used in traditional Korean medicine for the treatment of microbial infections and inflammatory diseases. Since A. princeps is generally difficult to be discriminated from A. capillaris, A. caplillaris has been misused in place of A. princeps. To solve this problem, a rapid and nondestructive method for discrimination of A. princeps and A. capillaris samples was developed using near infrared spectroscopy (NIRS) in the present study. A principal component analysis (PCA) and a partial least squares discrimination analysis (PLS-DA) were performed to discriminate two species. As a result, with the use of PLS-DA, A. princeps and A. capillaris were clustered according to their genus. These outcomes indicated that the NIRS could be useful for the discrimination between Artemisia princeps and Artemisia capillaris.

• Analytical Science and Technology
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• v.29 no.1
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• pp.1-9
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• 2016

It is believed that traditional Korean medicines can be managed more scientifically through the development of logical criteria to verify their region of cultivation, and that this could contribute to the advancement of the traditional herbal medicine industry. This study attempted to determine such criteria for Sansuyu. The volatile compounds were obtained from 20 samples of domestic Corni fructus (Sansuyu) and 45 samples of Chinese Sansuyu by steam distillation. The metabolites were identified in the NIST Mass Spectral Library via the obtained gas chromatography/mass spectrometer (GC/MS) data of 53 training samples. Data binning at 0.2 min intervals was performed to normalize the number of variables used in the statistical analysis. Multivariate statistical analyses, such as principle component analysis (PCA), partial least squares-discriminant analysis (PLS-DA), and orthogonal partial least squares-discriminant analysis (OPLS-DA) were performed using the SIMCA-P software package. Significant variables with a variable importance in the projection (VIP) score higher than 1.0 were obtained from OPLS-DA, and variables that resulted in a p-value of less than 0.05 through one-way ANOVA were selected to verify the marker compounds. Finally, among the 11 variables extracted, 1-ethylbutyl-hydroperoxide (9.089 min), nonadecane (20.170 min), butylated hydroxytoluene (25.319 min), 5β,7βH,10α-eudesm-11-en-1α-ol (25.921 min), 7,9-bis(2-methyl-2-propanyl)-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione (34.257 min), and 2-decyldodecyl-benzene (54.717 min) were selected as markers to indicate the origin of Sansuyu. The statistical model developed was suitable for the determination of the geographical origin of Sansuyu. The cultivation areas of four Korean and eight Chinese Sansuyu samples were predicted via the established OPLS-DA model, and it was confirmed that 11 of the 12 samples were accurately classified.

• Asian-Australasian Journal of Animal Sciences
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• v.17 no.12
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• pp.1736-1740
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• 2004

Since the application of relatively high levels of heavy metals in the compost poses a potential hazard to plants and animals, the content of heavy metals in the compost with animal manure is important to know if it is as a fertilizer. Measurement of heavy metals content in the compost by chemical methods usually requires numerous reagents, skilled labor and expensive analytical equipment. The objective of this study, therefore, was to explore the application of near-infrared reflectance spectroscopy (NIRS), a nondestructive, cost-effective and rapid method, for the prediction of heavy metals contents in compost. One hundred and seventy two diverse compost samples were collected from forty-seven compost facilities located along the Han river in Korea, and were analyzed for Cr, As, Cd, Cu, Zn and Pb levels using inductively coupled plasma spectrometry. The samples were scanned using a Foss NIRSystem Model 6500 scanning monochromator from 400 to 2,500 nm at 2 nm intervals. The modified partial least squares (MPLS), the partial least squares (PLS) and the principal component regression (PCR) analysis were applied to develop the most reliable calibration model, between the NIR spectral data and the sample sets for calibration. The best fit calibration model for measurement of heavy metals content in compost, MPLS, was used to validate calibration equations with a similar sample set (n=30). Coefficient of simple correlation (r) and standard error of prediction (SEP) were Cr (0.82, 3.13 ppm), As (0.71, 3.74 ppm), Cd (0.76, 0.26 ppm), Cu (0.88, 26.47 ppm), Zn (0.84, 52.84 ppm) and Pb (0.60, 2.85 ppm), respectively. This study showed that NIRS is a feasible analytical method for prediction of heavy metals contents in compost.

• Analytical Science and Technology
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• v.33 no.2
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• pp.98-107
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• 2020

Methamphetamine (MA) is currently the most abused illicit drug in Korea. MA is produced by chemical synthesis, and the final target drug that is produced contains small amounts of the precursor chemicals, intermediates, and by-products. To identify and quantify these trace compounds in MA seizures, a practical and feasible approach for conducting chromatographic fingerprinting with a suite of traditional chemometric methods and recently introduced machine learning approaches was examined. This was achieved using gas chromatography (GC) coupled with a flame ionization detector (FID) and mass spectrometry (MS). Following appropriate examination of all the peaks in 71 samples, 166 impurities were selected as the characteristic components. Unsupervised (principal component analysis (PCA), hierarchical cluster analysis (HCA), and K-means clustering) and supervised (partial least squares-discriminant analysis (PLS-DA), orthogonal partial least squares-discriminant analysis (OPLS-DA), support vector machines (SVM), and deep neural network (DNN) with Keras) chemometric techniques were employed for classifying the 71 MA seizures. The results of the PCA, HCA, K-means clustering, PLS-DA, OPLS-DA, SVM, and DNN methods for quality evaluation were in good agreement. However, the tested MA seizures possessed distinct features, such as chirality, cutting agents, and boiling points. The study indicated that the established qualitative and semi-quantitative methods will be practical and useful analytical tools for characterizing trace compounds in illicit MA seizures. Moreover, they will provide a statistical basis for identifying the synthesis route, sources of supply, trafficking routes, and connections between seizures, which will support drug law enforcement agencies in their effort to eliminate organized MA crime.

• The Korean Journal of Applied Statistics
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• v.19 no.3
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• pp.587-598
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• 2006

The number of variables exceeds the number of samples in microarray data. We propose a nonparametric local linear logistic classification procedure using orthogonal components for classifying high-dimensional microarray data. The proposed method is based on the local likelihood and can be applied to multi-class classification. We applied the local linear logistic classification method using PCA, PLS, and factor analysis components as new features to Leukemia data and colon data, and compare the performance of the proposed method with the conventional statistical classification procedures. The proposed method outperforms the conventional ones for each component, and PLS has shown best performance when it is embedded in the proposed method among the three orthogonal components.

• Korean Journal of Food Science and Technology
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• v.47 no.1
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• pp.20-26
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• 2015

This study aimed to establish a rapid system for discriminating the cultivation origins and cultivars of dry persimmons, using metabolite fingerprinting by Fourier transform infrared (FT-IR) spectroscopy combined with multivariate analysis. Whole-cell extracts from the sepals of four Korean cultivars and two different Chinese dry persimmons were subjected to FT-IR spectroscopy. Principle component analysis (PCA) and partial least squares discriminant analysis (PLS-DA) of the FT-IR spectral data successfully discriminated six dry persimmons into two groups depending on their cultivation origins. Principal component loading values showed that the 1750-1420 and $1190-950cm^{-1}$ regions of the FT-IR spectra were significantly important for the discrimination of cultivation origins. The accuracy of prediction of the cultivation origins and cultivars by PLS regression was 100% (p<0.01) and 85.9% (p<0.05), respectively. These results clearly show that metabolic fingerprinting of FT-IR spectra can be applied for rapid discrimination of the cultivation origins and cultivars of commercial dry persimmons.

• Proceedings of the Korean Information Science Society Conference
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• 2003.04c
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• pp.175-177
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• 2003

This paper addresses a problem of classifying human breast cancer into its subtypes. A main ingredient in our approach is kernel machines such as support vector machine (SVM). kernel principal component analysis (KPCA). and kernel partial least squares (KPLS). In the task of breast cancer classification, we employ both SVM and KPLS and compare their results. In addition to this classification. we also analyze the patterns of clinical outcomes in the feature space. In order to visualize the clinical outcomes in low-dimensional space, both KPCA and KPLS are used. It turns out that these methods are useful to identify correlations between clinical outcomes and the nonlinearly protected expression profiles in low-dimensional feature space.