• KSBB Journal
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• v.21 no.1 s.96
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• pp.59-67
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• 2006

2D spectrofluorometer produces many spectral data during fermentation processes. The fluorescence spectra are analyzed using chemometric methods such as principal component analysis (PCA), principal component regression (PCR) and partial least square regression (PLS). Analysis of the spectral data by PCA results in scores and loadings that are visualized in score-loading plots and used to monitor a few fermentation processes by S. cerevisae and recombinant E. coli. Two chemometric models were established to analyze the correlation between fluorescence spectra and process variables using PCR and PLS, and PLS was found to show slightly better calibration and prediction performance than PCR.

• Archives of Pharmacal Research
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• v.15 no.4
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• pp.376-378
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• 1992

A chemical tool was developed for the analysis of complex mixtures such as crude drugs by the method of pattern recognition. Pattern recognition was accomplished by a multiple reference peak identification method and three kinds of outlier statistics. This tool was tested on the analysis of synthetic mixtures.

• Korean Journal of Food Science and Technology
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• v.38 no.2
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• pp.165-168
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• 2006

Fourier transform-near infrared spectroscopy (FT-NIRS) was evaluated for determination of total dietary fiber (TDF) content of brown rice. Enzymatic-gravimetric method was suitable to obtain reference values for calibration of NIR at 1,000-2,500 nm range. Standard error of laboratory procedure ranged 0.17 to 0.72%. Partial least square (PLS) regression was used to develop the calibration equations. Regression was performed automatically using NIRCal chemometric software. Accuracy of prediction model for TDF content was certified for regression coefficient (r), standard error of estimation (SEE) and standard error of prediction (SEP), showing 0.9780, 0.0636, and 0.0642, respectively. This prediction model can be used for determination of TDF in brown rice and would be useful for real-time analysis in food industry.

• Proceedings of the Korean Society of Near Infrared Spectroscopy Conference
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• 2001.06a
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• pp.1041-1041
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• 2001

Removal of variability in spectra data before the application of chemometric modeling will generally result in simpler (and presumably more robust) models. Particularly for sparsely sampled data, such as typically encountered in diode array instruments, the use of Savitzky-Golay (S-G) derivatives offers an effective method to remove effects of shifting baselines and sloping or curving apparent baselines often observed with scattering samples. The application of these convolution functions is equivalent to fitting a selected polynomial to a number of points in the spectrum, usually 5 to 25 points. The value of the polynomial evaluated at its mid-point, or its derivative, is taken as the (smoothed) spectrum or its derivative at the mid-point of the wavelength window. The process is continued for successive windows along the spectrum. The original paper, published in 1964 [1] presented these convolution functions as integers to be used as multipliers for the spectral values at equal intervals in the window, with a normalization integer to divide the sum of the products, to determine the result for each point. Steinier et al. [2] published corrections to errors in the original presentation [1], and a vector formulation for obtaining the coefficients. The actual selection of the degree of polynomial and number of points in the window determines whether closely situated bands and shoulders are resolved in the derivatives. Furthermore, the actual noise reduction in the derivatives may be estimated from the square root of the sums of the coefficients, divided by the NORM value. A simple technique to evaluate the actual convolution factors employed in the calculation by the software will be presented. It has been found that some software packages do not properly account for the sampling interval of the spectral data (Equation Ⅶ in [1]). While this is not a problem in the construction and implementation of chemometric models, it may be noticed in comparing models at differing spectral resolutions. Also, the effects on parameters of PLS models of choosing various polynomials and numbers of points in the window will be presented.

• Proceedings of the Korean Society of Near Infrared Spectroscopy Conference
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• 2001.06a
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• pp.1127-1127
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• 2001

The transfer of predictive models using various chemometric techniques has been reported for FTNIR and scanning-grating based NIR instruments with respect relatively dry samples (<10% water). Some of the currently used transfer techniques include slope and bias correction (SBC), direct standardization (DS), piecewise direct standardization (PDS), orthogonal signal correction (OSC), finite impulse transform (FIR) and wavelet transform (WT) and application of neural networks. In a previous study (Greensill et at., 2001) on calibration transfer for wet samples (intact melons) across silicon diode array instrumentation, we reported on the performance of various techniques (SBC, DS, PDS, double window PDS (DWPDS), OSC, FIR, WT, a simple photometric response correction and wavelength interpolative method and a model updating method) in terms of RMSEP and Fearns criterion for comparison of RMSEP. In the current study, we compare these melon transfer results to a similar study employing pairs of spectrometers for non-invasive prediction of soluble solid content of peaches.

• Journal of the Korean Chemical Society
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• v.63 no.2
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• pp.78-84
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• 2019

High-resolution $^1H$ NMR spectroscopic technique has been widely used as one of the most powerful analytical tools in food chemistry as well as to define molecular structure. The $^1H$ NMR spectra-based metabolomics has focused on classification and chemometric analysis of complex mixtures. The principal component analysis (PCA), an unsupervised clustering method and used to reduce the dimensionality of multivariate data, facilitates direct peak quantitation and pattern recognition. Using a combination of these techniques, the various green teas and black teas brewed were investigated via metabolite profiling. These teas were characterized based on the leaf size and country of cultivation, respectively.

• Proceedings of the Korea Technical Association of the Pulp and Paper Industry Conference
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• 2006.06a
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• pp.137-140
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• 2006

This paper describes a technique combining chemometrics with UV spectroscopy for the determination of the concentra tions of two tissue additives (i.e., wet strength and softening agents) in a cellulose fiber containing solution. In single as ent solutions, the concentration of the additive can be measured by UV spectroscopy at the wavelength where the species having absorption. For a binary (i.e., containing two additives) solution system, the spectral characterization is very complicated. However, if aided by a chemometrical calibration technique, each additive in the binary solution can be quantified simultaneously. The present method is very rapid and simple, it can easily perform a continuous measurement in the changes in the additives' concentration after fiber addition, and therefore this becomes a valuable tool for the adsorption kinetics study of chemical additives onto the cellulose fibers. The time-dependent adsorption behaviors of the wet-strength, softening agent, and their both on fiber were also presented.

• Journal of the Korean Chemical Society
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• v.36 no.1
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• pp.113-124
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• 1992

The pattern recognition methods of chemometrics have been applied to multivariate data, for which ninety four Korean ancient glass pieces have been determined for 12 elements by neutron activation analysis. For the purpose, principal component analysis and non-linear mapping have been used as the unsupervised learning methods. As the result, the glass samples have been classified into 6 classes. The SIMCA (statistical isolinear multiple component analysis), adopted as a supervised learning method, has been applied to the 6 training set and the test set. The results of the 6 training set were in accord with the results by principal component analysis and non-linear mapping. For test set, 17 of 33 samples were each allocated to one of the 6 training set.

• Bulletin of the Korean Chemical Society
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• v.30 no.10
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• pp.2287-2293
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• 2009

Gas Chromatography-Mass Spectrometry (GC-MS) fingerprint analysis, Principle Components Analysis (PCA), and Hierarchical Cluster Analysis (HCA) were introduced for quality assessment of Curcuma longa L. (C. longa). The GC-MS fingerprint method was developed and validated by analyzing 33 batches of samples of C. longa from different geographic locations. 18 chromatographic peaks were selected as characteristic peaks and their relative peak areas (RPA) were calculated for quantitative expression. Two principal components (PCs) were extracted by PCA. C. longa collected from Guizhou and Fujian were separated from other samples by PC1, capturing 71.83% of variance. While, PC2 contributed for their further separation, capturing 11.13% of variance. HCA confirmed the result of PCA analysis. Therefore, GC-MS fingerprint study with chemometric techniques provides a very flexible and reliable method for quality assessment of C. longa.

• Journal of the Korean Chemical Society
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• v.53 no.6
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• pp.693-703
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• 2009

The complex formation of anti-inflamatory drug piroxicam (PX, 4-hydroxy-2-methyl-N-2--pridyl-2H-1,2-benzothiazine-3-carboxadiamide-1,1-dioxide) with transition metal ions Co(II), Ni(II), Cu(II) and Zn(II) in methanol(MeOH)/water binary mixtures were studied by spectrophotometric method at 25$^{\circ}C$, constant pH = 5.0 and I = 0.1 M. The computer program SQUAD was used to extract the desired information from the spectral data. The outputs of the fitting processes were stability constants, standard deviations of the estimated stability constants, concentration distribution diagrams and spectral profiles of all species. The sequence of the stability constants of PX complexes with Co(II), Ni(II), Cu(II) and Zn(II) follow the Cu(II) > Co(II) > Ni(II) ${\approx}$ Zn(II) order. This may be due to different geometry tendencies of these metal ions. The acidity constants of the PX were also determined under above condition from its absorption spectra at different pH values. The computer program DATAN was used for determination of acidity constants of PX. The validity of the obtained acidity constants was checked by a well known computer program SPECFIT/32. The effects of the different parameters like solvent nature, cations characteristics on the stability and acidity constants were thoroughly discussed.