This directory contains the following files:
driver.f Main program to run the subroutine multimrq.f
mall.new Data file containing initial parameters
and measured data
multimrq.f Subroutine to perform Marquardt nonlinear
least squares analysis on multiple datasets
pulse.dat Instrumental response function to use in
the deconvolution procedure
ReadMe.txt This file
spect.txt Data file containing spectral shape data.
The two fortran77 source files (driver.f and multimrq.f) are more
or less self-explanatory with comments in the source code.
MALL.NEW is organised as follows:
The first two lines are names to identify data.
The third line is only a mnemonics to show, what
parameters should be written in the line below.
The fourth line contains the parameters of the dataset.
The fifth line is another mnemonics to show, what
parameters should be written in the line below.
The sixth line contains the parameters of the model function,
followed by the initial scaling factors of the
absorption spectra at each wavelength.
The seventh line contains 1's below each fitting parameter,
and 0's below each fixed (non-fitting) parameters.
Then come the measured data at each wavelength:
1st line: identifier
2nd line: number of points, of X's, and of Y's
3rd and following lines: measured X and Y values.
D.C. al fine...
PULSE.DAT contains the instrumental response function, with an
overall sum of 100 (amplitudes in percentages).
SPECT.TXT contains additional data (fixed spectral shapes here).
(See explanation in the Rad. Phys. Chem. ..... Paper.)