• Proceedings of the PSK Conference
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• 2000.10a
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• pp.251.1-251.1
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• 2000

• Proceedings of the Korean Society of Near Infrared Spectroscopy Conference
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• 2001.06a
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• pp.1289-1289
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• 2001

Water-methanol and water-acetonitrile mixtures are frequently used as HPLC solvent system and strong hydrogen bonding is well-known. But a detailed aspect of water-methanol and/or water-acetonitrile mixtures have not been shown with direct spectral evidence. Recently, near infrared spectroscopy and chemometric data refinery have been successfully combined in many applications. On the basis of factor analytical methods, the spectral features of water-methanol and water-acetonitrile mixtures were studied to reveal the detail of mixtures. Water-methanol and water-acetonitrile mixtures were prepared with varying concentration of each constituent and near infrared spectral data were acquired in the range of 1100-2500nm with 2-nm interval. The data matrices were analysed with ITTFA(Iterative Target Transform Factor Analysis) algorithm implemented as MATLAB codes. As a result, the concentration profiles of water, methanol and water-methanol complex were resolved and the spectra of water-methanol complexes were calculated, which cannot be acquired with pure complexes. A similar result was obtained with NIR spectral data of water-acetonitrile mixtures. Moreover, pure spectra of hydrogen-bonding complexes of water-methanol and water-acetonitrile can be computed, while any other usual physical methods cannot isolated those complexes for acquiring pure component spectra.

• YAKHAK HOEJI
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• v.48 no.1
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• pp.6-12
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• 2004

Near-infrared spectra of methanol-water mixtures and acetonitrile-water mixtures were acquired to find interactions between solvents widely used for reverse-phase liquid chromatography. 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 those initial guess of factors were converted to the pure spectra of water methanol and two kinds of complexes. In case of acetonitrile-water 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 chromatogrsphy.