DynaFit Scripting Manual

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Arbitrary linking factor

It is possible to specify a more general relationship between two or more concentrations than simple identity. In particular, pairs of concentrations can be linked through an arbitrary linking factor by using the following notation:

[concentrations]
   A = 1.00 ? 
   B = 0.5 * A    ; <- linkage

This notation would be used for an enantiomerically enriched mixture of two stereochemical isomers, acting as enzyme inhibitors.

The arbitrary linking factor can be considered as optimized parameter, which is indicated by appending a question mark to its numerical value:

[concentrations]
   A = 1.00 
   B = 0.5 ? * A    ; <- f is optimized

In the above example, the concentration of species B is related to the concentration of species A through a constant factor, which is not known but instead determined from suitable experimental data. In this particular case the initial estimate of the best-fit value for the factor $f$ in $c_{\scriptscriptstyle \rm B} = f \times c_{\scriptscriptstyle \rm A}$ is $f = 0.5$.

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Petr Kuzmic | Jul 12 2005