2024-03-29T13:28:52Zhttps://riubu.ubu.es/oai/requestoai:riubu.ubu.es:10259/56322022-11-23T01:05:26Zcom_10259_4249com_10259_5086com_10259_2604col_10259_4250
Partial least squares model inversion in the chromatographic determination of triazines in water
Ortiz Fernández, Mª Cruz
Sarabia Peinador, Luis Antonio
Herrero Gutiérrez, Ana
Reguera Alonso, Celia
Sanllorente Méndez, Silvia
Arce Antón, Mar
Valencia García, Olga
Ruiz Miguel, Santiago
Sánchez Pastor, Mª Sagrario
PLS inversion
HPLC-DAD
Product design
Analytical Quality by Design
Triazines
Surface water
Química analítica
Chemistry, Analytic
Inside the framework of Analytical Quality by Design, a model-based approach has been developed and used to identify operating conditions (control method parameters) related to the composition and flow rate of the mobile phase for a liquid chromatographic determination with preset quality characteristics.
The approach starts by defining these desired characteristics of the intended chromatogram (proper resolution for consecutive peaks and short time of analysis) and then looking for the needed control method parameters via inversion of a Partial Least Squares (PLS) prediction model.
The procedure has been applied to the determination of eight triazines (simazine, simetryn, atrazine, ametryn, propazine, terbuthylazine, prometryn and terbutryn) in surface waters by means of SPE-HPLC-DAD. These triazines either are forbidden or have a maximum allowable limit due to their potential toxicity.
The experimental verification of the selected parameters showed that the experimental results were significantly equal to those predicted. Besides, the validation of the developed method allowed concluding that accuracy was fulfilled for the eight triazines and there was not bias. With a probability of false positive equal to 0.05, CCβ was less than 3 µg L−1 for every triazine, except for simazine and terbutryn, which was less than 6 µg L−1 being the probability of false negative less than 10-6.
No triazine was found, above their maximum allowable concentration, in any of the samples of surface water picked at fifteen different locations, mostly from streams and the Arlanzón river, near Burgos (Spain).
Spanish MINECO (AEI/FEDER, UE) through project CTQ2017-88894-R, and Consejería de Educación de la Junta de Castilla y León (BU052P20) both co-financed with European Regional Development Funds
2021-03-02T10:53:25Z
2021-03-02T10:53:25Z
2021
info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
0026-265X
http://hdl.handle.net/10259/5632
10.1016/j.microc.2021.105971
eng
Microchemical Journal. 2021, V. 164, 105971
https://doi.org/10.1016/j.microc.2021.105971
info:eu-repo/grantAgreement/MINECO/CTQ2017-88894-R
info:eu-repo/grantAgreement/JCyL/BU052P20
Attribution-NonCommercial-NoDerivatives 4.0 Internacional
http://creativecommons.org/licenses/by-nc-nd/4.0/
info:eu-repo/semantics/openAccess
application/pdf
Elsevier