Automatic assignment and fitting of spectra is
described in "Automatic Assignment and Fitting of Spectra with PGOPHER".
C. M. Western and B. E. Billinghurst, Physical Chemistry Chemical
Physics, 2017, doi:10.1039/c7cp00266a.
The accepted manuscript is also
available. It is based on Autofit 1.0 developed in the lab of
Brooks Pate at the University of Virginia, and further developed
by developed by Steve Shipman, Ian Finneran New College of Florida
- see http://faculty.virginia.edu/bpate-lab/autofit/intro.html
and N. A. Seifert, I. A. Finneran, C. Perez, D. P. Zaleski, J. L.
Neill, A. L. Steber, R. D. Suenram, A. Lesarri, S. T. Shipman, B.
H. Pate, J Mol. Spectrosc. 312, 13, 2015. The PGOPHER
implementation uses a similar logic, but written in a much more
general way to allow use on a much wider range of molecule and
spectrum types. It has the potential to be much faster as the
search process is integrated with the main program, so there is a
much reduced overhead with each test assignment. There is also a
comprehensive set of interactive tools available, to make many
different styles of assignment possible.
This feature is still under active development, but is at the stage where is can be used effectively, though expect some changes in future versions of the program. There will be several ways of tacking any given problem, and the links below show some possibilities: