title: Monitoring of molecular transformations in acid-base reactions by evolving factor analysis of Fourier transform infrared spectral data.
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.
authors.forename: J C
authors.initials: JC
authors.lastname: Esteves da Silva
authors.forename: A A
authors.initials: AA
authors.lastname: Machado
authors.forename: C J
authors.initials: CJ
authors.lastname: Oliveira