Automatic Fitting

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:

N₂O IR Spectrum - this is a simple example of a straightforward linear molecule spectrum.
Automatic Assignment and Fitting of cis-1,2 Dichloroethene - this provides a detailed walk through to accompany the paper "Automatic Assignment and Fitting of Spectra with PGOPHER".