Chemometric characterization of batch reactions

Abstract A method for characterizing consecutive batch reactions using chemometrics and in-situ spectroscopic measurements is reported. Composition profiles and pure component spectra of reactants, intermediates, and products are estimated using a new pairwise iterative target transformation factor analysis (ITTFA), a type of self-modeling curve resolution (SMCR), without the aid of referee measurements or standards. In one type of reaction, strong evidence for the formation of a reactive intermediate was detected and characterized by SMCR. Pairwise analysis of consecutive batches permitted standardless comparisons between the two batches to determine if the reaction proceeded faster or slower, and made more or less product.

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