Subject: Basic medicine
Subject: Chemical engineering
Subject: Chemical sciences
Subject: Computer and information sciences
Subject: Matematics
Subject: Materials engineering
Year: 2024
Type: Article
Type: PeerReviewed
Title: Analysis of the current tools for optimization of equilibrium constants from potentiometric data
Author: Berto, Silvia
Author: Blasco, Salvador
Author: Castellino, Lorenzo
Author: Cvetkovski, Aleksandar
Author: De Steffano, Concetta
Author: Gama, Sofia
Author: Garcia-Espana, Enrique
Author: Hermann, Petr
Author: Lando, Gabriele
Author: Marafante, Matteo
Author: Meyer, Michel
Author: Plass, Winfried
Author: Quinodoz, Lauryn
Author: Milea, Demetrio
Abstract: Defining the distribution of the chemical species in a multicomponent system is a task of great importance with applications in many fields. To clarify the identity and the abundance of the species that can be formed by the interaction of the components of a solution, it is fundamental to know the formation constants of those species. The determination of equilibrium constants is mainly performed through the analysis of experimental data ob- tained by different instrumental techniques. Among them, potentiometry is the elective technique for this purpose. As such, a survey was run within the NECTAR COST Action – Network for Equilibria and Chemical Thermodynamics Advanced Research, to identify the most used software for the analysis of potentiometric data and to highlight their strengths and weaknesses. The features and the calculation processes of each software were analyzed and rationalized, and a simulated titration dataset of a hypothetic hexaprotic acid was processed by each software to compare and discuss the optimized protonation constants. Moreover, further data analysis was also carried out on the original dataset including some systematic errors from different sources, as some cali- bration parameters, the total analytical concentration of reagents and ionic strength variations during titrations, to evaluate their impact on the refined parameters. Results showed that differences on the protonation constants estimated by the tested software are not significant, while some of the considered systematic errors affect results. Overall, it emerged that software commonly used suffer from many limitations, highlighting the urgency of new dedicated and modern tools. In this context, some guidelines for data generation and treatment are also given.
Publisher: Elsevier (Netherlands)
Relation: https://eprints.ugd.edu.mk/36274/
Identifier: oai:eprints.ugd.edu.mk:36274
Identifier: https://eprints.ugd.edu.mk/36274/1/AnalChimActa_24art342476_Cvetkovski.pdfIdentifier: Berto, Silvia and Blasco, Salvador and Castellino, Lorenzo and Cvetkovski, Aleksandar and De Steffano, Concetta and Gama, Sofia and Garcia-Espana, Enrique and Hermann, Petr and Lando, Gabriele and Marafante, Matteo and Meyer, Michel and Plass, Winfried and Quinodoz, Lauryn and Milea, Demetrio (2024) Analysis of the current tools for optimization of equilibrium constants from potentiometric data. Analytica Chimica Acta, 1303 (342476). ISSN 1873-4324 / 0003-2670 (print)
Identifier: https://doi.org/10.1016/j.aca.2024.342476
