Determination of binding constants from titration dataThis is a development version! Stuff might (will!) go wrong...

Welcome!

On this webpage you can determine binding/association constants from titration data using any equilibrium model.
We do not use commonly known approximation methods such as the Benesiâ€“Hildebrand or Scatchard plot, but we use non-linear optimization
to fit the observed titration data to calculated titration data, which we calculate by numerically solving equilibrium concentrations
from a set of binding constants and equilibrium reactions. We therefore don't have to algebraically solve for the equilibrium species
concentrations (Hunter's method;
recently implemented by Thordarson at Supramolecular.org), which limits the equilibrium
models to 1:1, 1:2 and 2:1 stoichiometries. Our website offers functionality similar to HypNMR.

This script was developed by Dr. R. Becker during his doctoral study at the University of Amsterdam (NL) and has been used in the following publications:

S. Derossi et al. Dalton Trans. 2014 (43), 8363—8367 (10.1039/C3DT53471E)

P. Li et al. Inorg Chem. 2014 (53), 10, 5373—5383 (10.1021/ic500777d)

Insert your titration data in the tables below.
Show me how!info_outline

Or load example data and play around:
UV-visNMRITC

Initial concentrations

Observed values

Select or define the equilibrium model.
Show me how!info_outline

{{s.name}}

System of equilibria (formula format)

{{expr}}

System of equilibria (table format)

Statistical factors

Set the optimization parameters in the fields below.
Show me how!info_outline

Binding constant and cooperivity parameters

Coefficients

Optimize!Stop

Fitting results

Sum of squared residuals (SSR): {{SSR}}Averaged R^{2}: {{compoundR2}}R^{2} @ {{obs_names[0][$index]}}: {{R2[$index]}}

Raw data output

Copy this data into spreadsheet (delimiter = [tab])

X-axis scale: {{ chart_xaxis_scale }}Titration curvesExperimental titration curves and calculated titration curves.Residual errorsDifference between experimental titration curves and calculated titration curves.Species mole fractionsCalculated species mole fractions from the fitted binding constant and alpha parameters.