MONITORING OF MOLECULAR-TRANSFORMATIONS IN ACID-BASE REACTIONS BY EVOLVING FACTOR-ANALYSIS OF FOURIER-TRANSFORM INFRARED-SPECTRA DATA

Authors
DASILVA JCG MACHADO AASC OLIVEIRA CJS
Citation
Jcg. Dasilva et al., MONITORING OF MOLECULAR-TRANSFORMATIONS IN ACID-BASE REACTIONS BY EVOLVING FACTOR-ANALYSIS OF FOURIER-TRANSFORM INFRARED-SPECTRA DATA, Talanta, 43(9), 1996, pp. 1443-1456
Citations number
29
Journal title
Talanta
ISSN journal
00399140 → ACNP
Volume
43
Issue
9
Year of publication
1996
Pages
1443 - 1456
Database
ISI
SICI code
0039-9140(1996)43:9<1443:MOMIAR>2.0.ZU;2-V
Abstract
An evolving factor analysis procedure with concentration constraints ( gradient concentration window) was applied to the analysis of data set s of aqueous Fourier transform infrared (FT-IR) spectra of carboxylic acids (acetic, malonic and succinic acids) collected in experiments wi th varying pH. Besides the calculation of the number of acid-base syst ems, this procedure allowed the calculation of the FT-IR spectra of th e acid-base species present in equilibrium as well as the correspondin g pK(a) values.