For each equilibrium involving a host, H, and a guest G
the equilibrium constant, , is defined as 
The values of the free concentrations,  and  are obtained by solving the equations of mass balance with known or estimated values for the stability constants.
Then, the concentrations of each complex species may also be calculated as . The relationship between a species' concentration and the measured quantity is specific for the measurement technique, as indicated in each section above. Using this relationship, the set of parameters, the stability constant values and values of properties such as molar absorptivity or specified chemical shifts, may be refined by a non-linear least-squares refinement process. For a more detailed exposition of the theory see Determination of equilibrium constants. 
Some dedicated computer programs are listed at Implementations.