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Published on: June 27, 2014
Monitoring of molecular transformations in acid-base reactions by evolving factor analysis of Fourier transform
Abstract:
An evolving factor analysis procedure with concentration constraints (gradient concentration window) was applied to the analysis of data sets of aqueous Fourier transform infrared (FT-IR) spectra of carboxylic acids (acetic, malonic and succinic acids) collected in experiments with varying pH. Besides the calculation of the number of acid-base systems, this procedure allowed the calculation of the FT-IR spectra of the acid-base species present in equilibrium as well as the corresponding pK(a) values.
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