근적외선흡광스펙트럼에 대한 반복목표변환인자분석에 의한 메탄올-물 흔합액 및 아세토니트릴 -물 흔합액의 특성 확인

• 영문명: Characterization of Methanol-Water and Acetonitrile-Water Mixtures Using Iterative Target Transform Factor Analysis on Near Infrared Absorption Spectra
• 발행기관: 대한약학회
• 저자명: 박영주(Young Joo Park) 조정환(JungHwan Cho)
• 간행물 정보: 『약학회지』제48권 제1호 (2004년), 6~12쪽, 전체 7쪽
• 주제분류: 의약학 > 기타의약학
• 파일형태: PDF
• 발행일자: 2004.02.28

영문 초록

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 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.

키워드

methanol-water mixtures acetonitrile-water mixtures iterative target transform factor analysis(ITTFA)