Naslov
Simultaneous regression analysis of titration data obtained by several analytical methods

Autori
Horvat, Gordan

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
27th Croatian Meeting of Chemists and Chemical Engineers and 5th Symposium Vladimir Prelog : Book of Abstracts / Marković, Dean ; Meštrović, Ernest ; Namjesnik, Danijel ; Tomašić, Vesna - Zagreb : Hrvatsko kemijsko društvo, 2021, 172-172

Skup
27. hrvatski skup kemičara i kemijskih inženjera (27HSKIKI)

Mjesto i datum
Veli Lošinj, Hrvatska, 05.10.2021. - 08.10.2021

Vrsta sudjelovanja
Poster

Vrsta recenzije
Domaća recenzija

Ključne riječi
global regression analysis ; multivariate data fitting ; spectrophotometry ; calorimetry ; fluorimetry

Sažetak
Host-guest binding is characterized by several thermodynamic reaction quantities, of which the stability constant is surely the most important one. This quantity is routinely determined from the titration data by regression analysis. When the number of equivalent binding sites is also a variable in the fitting procedure, in certain cases, a significant correlation between the stability constant and the number of binding sites can occur. This correlation can be averted by the simultaneous fit of the data obtained by multiple titrations that differ in the analytical concentration range of the reactants and, not necessarily, by the analytical method used. For the purpose of simultaneous multivariate fitting of spectrophotometric, fluorimetric, circular dichroism and calorimetric titration data a program named Globalfit was written in Wolfram Mathematica Language. The employed procedure for the stability constant determination from the multivariate spectrometric data was similar to the one described in the paper by Gampp et al.[1] Simplex optimization method was used for the optimization. Globalfit program was successfully tested on simulated and experimental titration data from ref [2]. Figure 1: Graphical user interface of Globalfit software ACKNOWLEDGEMENTS: This work was supported by the Croatian Science Foundation under project IP-2019- 04-9560 (MacroSol). REFERENCES [1] H. Gampp, M. Maeder, C.J. Meyer, A.D. Zuberbühler, Talanta 1985, 32, 95–101. [2] G. Horvat, L. Frkanec, N. Cindro, V. Tomišić, Phys. Chem. Chem. Phys. 2017, 19, 24316– 24329.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

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