RT info:eu-repo/semantics/article
T1 A new approach based on inversion of a partial least squares model searching for a preset analytical target profile. Application to the determination of five bisphenols by liquid chromatography with diode array detector
A1 Arce Antón, Mar
A1 Ruiz Miguel, Santiago
A1 Sanllorente Méndez, Silvia
A1 Ortiz Fernández, Mª Cruz
A1 Sarabia Peinador, Luis Antonio
A1 Sánchez Pastor, Mª Sagrario
K1 Process analytical technology
K1 Partial least squares
K1 Pareto optimality
K1 Bisphenol AHPLC-DAD
K1 Computational latent variable model inversion
K1 Química analítica
K1 Chemistry, Analytic
AB The paper shows a procedure for selecting the control method parameters (factors) to obtain a preset ‘analytical target profile’ when a liquid chromatographic technique is going to be carried out for the simultaneous determination of five bisphenols (bisphenol-A, bisphenol-S, bisphenol-F, bisphenol-Z and bisphenol-AF), some of them regulated by the European Union.The procedure has three steps. The first consists of building a D-optimal combined design (mixture-process design) for the control method parameters, which are the composition of the ternary mobile phase and its flow rate. The second step is to fit a PLS2 model to predict six analytical responses (namely, the resolution between each pair of consecutive peaks, and the initial and final chromatographic time) as a function of the control method parameters. The third final step is the inversion of the PLS2 model to obtain the conditions needed for attaining a preset analytical target profile.The computational inversion of the PLS2 prediction model looking for the Pareto front of these six responses provides a set of experimental conditions to conduct the chromatographic determination, specifically 22% of water, mixed with 58% methanol and 20% of acetonitrile, keeping the flow rate at 0.66 mL min−1. These conditions give a chromatogram with retention times of 2.180, 2.452, 2.764, 3.249 and 3.775 min for BPS, BPF, BPA, BPAF and BPZ, respectively, and excellent resolution among all the chromatographic peaks.Finally, the analytical method is validated under the selected experimental conditions, in terms of trueness and precision. In addition, the detection capability for the five bisphenols were: 596, 334, 424, 458 and 1156 μg L−1, with probabilities of false positive and of false negative equal to 0.05.
PB Elsevier
SN 0003-2670
YR 2021
FD 2021
LK http://hdl.handle.net/10259/5631
UL http://hdl.handle.net/10259/5631
LA eng
NO Spanish MINECO (AEI/FEDER, UE) and Consejería de Educación de la JCyL through projects CTQ2017-88894-R and BU052P20, co-financed with European Regional Development Funds
DS Repositorio Institucional de la Universidad de Burgos
RD 22-dic-2024