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Published March 22, 2025 | Version v1
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Zn-EDTA_simulated_dataset

Creators

  • 1. ROR icon University of Turin
  • 2. ROR icon Universitat Politècnica de València
  • 3. ROR icon University of Messina
  • 4. ROR icon Charles University
  • 5. ROR icon Institut de Chimie Moléculaire de l'Université de Bourgogne
  • 6. ROR icon Friedrich Schiller University Jena
  • 7. Universidade de Lisboa Instituto Superior Tecnico Campus Tecnológico e Nuclear
  • 8. Faculty of Chemistry, University of Bialystok

Description

This is an inter-laboratory project conducted within the COST Action CA18202 NECTAR — Network for Equilibria and Chemical Thermodynamics Advanced Research (supported by COST, European Cooperation in Science and Technology, https://www.cost.eu/actions/CA18202/, https://cost-nectar.eu/) and developed by some scientists experts in stability constants estimation.

Simultaneous numerical processing of a set of four simulated H+-ISE titration curves with three software tools dedicated to potentiometric data analysis (BSTAC, HYPERQUAD and SUPERQUAD) was undertaken to assess the stability constants uncertainty attributable to the refining process itself and how, and to what extent intentionally introduced systematic errors propagate to the best estimates of the global stability constants of the metal-ligand complexes. Zn2+/EDTA aqueous solutions were used as test system and the input data were generated by using the critical equilibrium constants recommended by NIST. 

Shared files: 

  • Datasheets with: data sets generated for this work; details for each simulation; estimated stability constants; stability constants uncertainty
  • Output files obtained for each simulated condition

Files

bstac - 6 tit.zip

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Additional details

References

  • P. Gans, A. Sabatini, A. Vacca, Investigation of equilibria in solution. Determination of equilibrium constants with the HYPERQUAD suite of programs, Talanta 43 (1996) 1739–1753. https://doi.org/10.1016/0039-9140(96)01958-3
  • P. Gans, A. Sabatini, A. Vacca, SUPERQUAD: An improved general program for computation of formation constants from potentiometric data, J. Chem. Soc., Dalton Trans. (1985) 1195–1200. https://doi.org/10.1039/DT9850001195
  • C. De Stefano, P. Mineo, C. Rigano, S. Sammartano, Ionic stength dependence of formation constants. XVII. The calculation of equilibrium concentration and formation constants., Ann. Di Chim. 83 (1993) 243–262