How-to

You can run each fit by typing `fit_x`

from the main soas
prompt, `x`

being the name of function you want to fit the data
to. Type `fit_?`

to get the list of available functions.

In the case of catalytic data, `soas`

chooses initial values for
the parameters to be adjusted. For non-catalytic data, your have to
give (using the mouse) the positions of the peaks (follow instructions
on screen).

You're then asked whether you want to modify these parameters: `Do
you wish to modify initial parameters (y/[n]) ?`. If you answer yes,
an Emacs window is opened with something like:

-0.6350 1 !E(O/I) -0.6350 1 !E(I/R) -2.000 1 !log(k2/k0M) -0.1962E-07 1 !ilim/betad0 293.0 - !Temperature 2 - !JOB 0 - !IPRINT Take care modifying this file. Do not add nor remove lines The first col contains guessed values to be adjusted. The 2nd is 0 if parameter is fixed, - - - - - 1 - - - - - - - - free, Do not modify JOB/IPRINT unless you know what you are doing. Using EMACS, exit typing Ctrl-X Ctrl-S and Ctrl-X Ctrl-C

The user can set an initial value for any parameter and decide whether it should be free or fixed.

NB: some parameters are unacceptable for use by the fitting function (e.g. reduction potentials out of the potential limits of the data when fitting non-catalytic signals, negative values of k2/k0 when fitting log transforms of catalytic waves etc...).

The last column contains the name of the parameter to be adjusted.

The parameters `JOB`

and `IPRINT`

are described on the pages
31 and 33, respectively, of the guide
http://www.netlib.org/odrpack/guide.ps.

Useful values of `JOB` are:
`JOB=0`: orthogonal distance regression.
`JOB=2`: ordinary least squares, and forward finite differences.
`JOB=12`: ordinary least squares, and central finite differences.
`JOB=32`: ordinary least squares, and user supplied derivative code.

Useful values of `IPRINT` are:
`IPRINT=0`: no report by `ODRPACK`, only the set of best parameters is returned after the fit has been performed.
`IPRINT=-1`: long initial summary, short final summary.
`IPRINT=0211`: no initial, long iteration, short final summaries.
`IPRINT=1111`: short initial, iteration and final summaries.
When you exit, the fit function with the new initial parameters is
evaluated and overlaid in blue.

You're asked again whether you want to modify the initial guess.

You're then asked whether you want to fit the data. Answering no makes
you return to the main `soas`

menu. Answering yes, the fit is
performed, the best fit is overlaid in blue on top of the (yellow) raw
data, and the list of adjusted parameter values are written:

Best parameters are : E(O/I) E(I/R) log(k2/k0M) ilim/betad0 name -0.5889 -0.6006 -3.079 -0.2055E-07 toto

Last, you're asked `Do you wish to update the buffer with best fit
([y]/n) ?`, before you are taken back to the `soas`

prompt.

Don't forget to set the temperature using the temp command before fitting the data or by editing the file containing the initial guess.