Location of data files

Initial velocity data files contain, in the first column, the concentration of a certain reactant and, in the second column, the associated initial reaction rate. The location of data files is indicated in the [velocity] section of the script file. The formal rules for using the keywords directory, file or files, and extension, are the same as was described in section 7.1.

One significant difference between progress curve data files and initial velocity data files is the definition of the independent variable. In the case of progress curves, the independent variable is always time and therefore it does not have to be specified. In the case of initial velocity data, the independent variable is the concentration of a certain reactant. The identity of this variable chemical species must be given by the keyword variable before the first file is given.

Example 1 The directory ./TEST/DATA contains four files named F1.TXT, F2.TXT, F3.TXT and F4.TXT, each of which contains in the first column the concentration of inhibitor I and in the second column the initial reaction rate.

[task]
    data  = velocities
    task  = fit
[mechanism]
    E + S <===> ES    :  Ks    dissoc.
    ES ---> E + P     :  kcat
    E + I <===> EI    :  Ki    dissoc.
[constants]
    Ks = 37.5, kcat = 15 ?
    Ki = 0.1 ?
[responses]
    P = -0.0015
[concentrations]
    E = 0.04
[progress]
    rapid equilibrium     
[velocity] 
   directory ./test/data
   extension txt
   variable I
   file f1 | concentration S = 20
   file f2 | concentration S = 40
   file f3 | concentration S = 80
   file f4 | concentration S = 160
[end]

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Petr Kuzmic | Jul 12 2005