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Factor Analysis and Least-Squares Curve-Fitting of Infrared Spectra: An Application to the Study of Phase Transitions in Organic Molecules

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Abstract:

The significance of eigenvectors and eigenspectra used in factor analysis, the relation of least-squares coefficients to the concentration of individual components, and the role of difference spectrum in the least-squares method have been examined theoretically. The equivalence of factor analysis and least-squares curve-fitting has been established. Factor analysis and least-squares curve-fitting have been attempted on the Fourier transform infrared spectra of nonadecane, nonadecane-d2, nonadecane-d2 melt, and C24H49COOH, obtained as a function of temperature, Experimental results have been used to substantiate theoretical conclusions.

Keywords: Factor analysis; Fourier transform infrared spectra; Least-squares curve-fitting; Phase transitions

Document Type: Research Article

DOI: http://dx.doi.org/10.1366/0003702844554639

Affiliations: 1: Dipartimento di Chimica Industriale e Ingegneria Chimica Giulio Natta, Politecnico di Milano, 20133 Milano, Italy; ICTP Fellow, on leave of absence from the Kakatiya University, Warangal-506 009 (A.P.), India 2: Dipartimento di Chimica Industriale e Ingegneria Chimica Giulio Natta, Politecnico di Milano, 20133 Milano, Italy

Publication date: November 1, 1984

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