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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

Volume 38, Number 6 (Dec. 1984) Page 795-803

Rao, G. Ramana; Zerbi, G.


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.