Chemometric characterization of batch reactions

A method for characterizing consecutive batch reactions using chemometrics and in-situ spectroscopic measurements is reported. Composition profiles an d pure component spectra of reactants, intermediates, and products are esti mated using a new pairwise iterative target transformation factor analysis (ITTFA), a type of self-modeling curve resolution (SMCR), without the aid o f referee measurements or standards. In one type of reaction, strong eviden ce for the formation of a reactive intermediate was detected and characteri zed by SMCR. Pairwise analysis of consecutive batches permitted standardles s comparisons between the two batches to determine if the reaction proceede d faster or slower, and made more or less product. (C) 1999 Elsevier Scienc e Ltd. All rights reserved.