Driving to K-town: the quest for quality binding constants

ABSTRACT

Binding constants (K) are foundational to supramolecular chemistry and quantified by modelling spectroscopic (NMR, UV-vis) titration data according to chemical equilibria. Spurred by growth in data science, the tools and methods for determining K values have accelerated in recent years. To share these advances, we provided a Workshop on Quantifying Binding Constants at ISMSC 2023 in Iceland and herein share the objectives, processes, and recommendations. We framed this short course in terms of learning to drive, from the basics ‘under the hood’, to ‘behind the wheel’, and navigating ‘the open road’. These steps are crucial in the ‘drive to K-town’, where participants appreciate the importance of building, analysing, and comparing models. K-town is where they assess the hazards of incomplete models, inaccurate K values, and incorrect uncertainty assessment. We conclude with the Supramolecular Chemist’s Pledge as a starting point for considering quality control in determining K values.

Graphical abstract

KEYWORDS:

• Binding constants
• global analysis
• data modelling
• thermodynamic models
• spectroscopic titrations

Acknowledgments

AHF acknowledges support from the Chemical Sciences, Geosciences, and Biosciences Division of the Basic Energy Sciences Program of the U.S. Department of Energy Office of Science (DE-SC0002728). DAV thanks the NSF for support (CHE 2004005).

Disclosure statement

DAV is cofounder of the non-profit Sivvu.org website. PT is the founder of the non-profit Opendatafit project that operates the supramolecular.org website.

Additional information

Funding

The work was supported by the National Science Foundation [2004005]; U.S. Department of Energy [DE-SC0002728].