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Subsections
Local response coefficients
Practically everything that was said about the local concentrations in section 7.7 applies to the locally defined molar response coefficients.
Molar response coefficients of reactants that are applicable to all progress curves listed in the given script are given in the [response] section of the script file (Chapter 6). In addition, the [progress] curve section can contain response coefficients that are specifically linked to particular data. The response factors related to a particular progress curve file are indicated by the keyword response, which can be abbreviated as resp.
Example 1 The concentrations of products P and Q has been monitored by a diode-array spectrophotometer, at three different wavelengths corresponding to data files F1, F2, and F3. The specific molar response coefficients for P and Q are different from each other and also different at each selected wavelength. The numerical values of the response coefficients can be listed individually for each data file as follows.
[progress] file f1 response P = 100, Q = 1000 file f2 response P = 500, Q = 400 file f3 response P = 900, Q = 20
The response coefficient of a certain species can appear both in the [response section (globally) and in the [progress] section (locally). In this case the local value overrides the global value.
Example 2The response coefficient (e.g., molar absorbance at the given wavelength) of product P is 100 in data files F1 and F2 but 900 in data file F3. The specific molar response or product Q varies as in the preceding example.
[responses] P = 100 [progress] file f1 response Q = 1000 file f2 response Q = 400 file f3 response P = 900, Q = 20
Locally optimized responses
It is sometimes advantageous to treat certain response coefficients as locally optimized parameters. Some or all local response factors can be made adjustable by appending the question mark after their numerical values.
Example 3This example is identical to Example 1 above, except for the fact that molar response coefficients of the product P are treated as optimized parameters in files F2 and F3.
[progress] file f1 response P = 100 , Q = 1000 file f2 response P = 500 ?, Q = 400 file f3 response P = 900 ?, Q = 20
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Petr Kuzmic | Jul 12 2005