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KMID : 0370220040480010006
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Yakhak Hoeji
2004 Volume.48 No. 1 p.6 ~ p.12
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Characterization of Methanol-Water and Acetonitrile-Water Mixtures Using Iterative Target Transform Factor Analysis on Near Infrared Absorption Spectra
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박영주/Park YJ
조정환/Cho JH
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Abstract
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Near-infrared spectra of methanol-water mixtures and acetonitrile-water mixtures were acquired to find interactions between solvents widely used for reverse-phase liquid chrom atography. Mixtures were prepared to give a series of increasing mole fractions of methanol or acetonitrile in water. Data matrices of acquired spectra were analyzed to determine the proper number of principal components of each mixture system using Malinowski’s factor indicator function. Initial guess of score matrix and loading matrix were calculated by nonlinear iterative partial least squares (NIPALS) algorithm for faster computation. Iterative target transform factor analysis (ITTFA) was applied to convert the initial estimation of score matrix to true concentration profile and loading matrix to pure spectra of pure components of the mixtures. In case of methanol-water the number of principal components was found to be 4 and these initial guess of factors were converted to the pure spectra of water, methanol and two kinds of complexes. In case of acetonitrile-waters the number of pure components of the mixtures was found to be 3 and the pure spectrum of acetonitrile-water complex was found. The nonlinear characteristics of concentration profiles of complexes in the solvent mixtures may give a good criteria in understanding their elution characteristics in reverse-phase liquid chromatography.
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