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Study of Complexation in Methanol/Water Mixtures by Infrared and Raman Spectroscopy and Multivariate Curve ResolutionAlternating Least-Squares Analysis

Volume 57, Number 5 (May 2003) Page 483-490

Holden, Carol A.; Hunnicutt, Sally S.; Sánchez-Ponce, Raymundo; Craig, John M.; Rutan, Sarah C.


The structure of the mobile phase in liquid chromatography plays an important role in the determination of retention behavior on reversed-phase stationary materials. One of the most commonly employed mobile phases is a mixture of methanol and water. In this work, infrared and Raman spectroscopic methods were used to investigate the structure of species formed in methanol/water mixtures. Chemometric methods using multivariate curve resolution by alternating least-squares analysis were used to resolve the overlapped spectra and to determine concentration profiles as a function of composition. The results showed that the structure of these mixtures could be described by a mixture model consisting of four species, namely, methanol, water, and two complexes, methanol/water (1:1) and methanol/water (1:4). The spectral frequencies and concentration profiles found from the Raman and infrared measurements were consistent with one another and with theoretical calculations.