Determining association constants from titration experiments in supramolecular chemistry

Area of Science:

• Supramolecular Chemistry
• Chemical Thermodynamics
• Analytical Chemistry

Background:

• Titration is a common method for quantifying host-guest interactions in supramolecular chemistry.
• Techniques like NMR, UV-Vis, and fluorescence are used to monitor physical property changes during titration.
• Ensuring reliable results requires careful consideration of several analytical and statistical factors.

Purpose of the Study:

• To provide a systematic overview of critical issues in quantifying supramolecular interactions.
• To guide researchers in obtaining reliable binding constants and uncertainties.
• To highlight key messages through simulated data analysis examples.

Main Methods:

• Discusses the importance of non-linear regression over linear methods for data analysis.
• Emphasizes the careful selection of stoichiometric binding models.
• Explores the impact of method choice (e.g., NMR, UV-Vis) and host concentration.
• Introduces advanced data analysis techniques like global analysis.
• Covers the estimation of uncertainties and confidence intervals for obtained results.

Main Results:

• Identifies potential pitfalls in common titration-based interaction quantification methods.
• Demonstrates the benefits of advanced data analysis for improved accuracy.
• Provides a framework for robust determination of binding parameters.
• Highlights the significance of uncertainty estimation in reporting results.

Conclusions:

• Accurate quantification of supramolecular interactions demands rigorous data analysis beyond simple titration.
• Adherence to best practices in model selection, regression, and uncertainty estimation is crucial.
• This tutorial aims to improve the reliability and reproducibility of binding studies in supramolecular chemistry.