A reliable algorithm for calculating stoichiometry parameters in the hard modeling of spectrophotometric titration data

Published in Journal of Chemometrics, 2022

Recommended citation: Kazmierczak, N.P.; Chew, J.A.; Vander Griend, D.A. A reliable algorithm for calculating stoichiometry parameters in the hard modeling of spectrophotometric titration data. Journal of Chemometrics, 2022, 36:e3409. Online access

We develop an optimization framework to determine the stoichiometry of a multi-reaction equilibrium system from spectrophotometric titration data, and we implement our framework using a hybrid particle swarm algorithm. We show that our methods correctly determine stoichiometries in systems of up to nine reactions using simulated data, and we demonstrate that our methods are robust to experimental error using four experimental datasets.