Procedures

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Automatic Fitting and Nearest Lines Plots

Automatic assignment and fitting of spectra and the nearest lines plot is described in "Automatic and Semi-Automatic Assignment and Fitting of Spectra with PGOPHER". C. M. Western and B. E. Billinghurst, Physical Chemistry Chemical Physics. The automatic fitting 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, including the nearest lines plot that is unique to PGOPHER to make many different styles of assignment possible.

Note that the automatic fitting process has changed in version 10.1; if you are familiar with the previous version, the advanced diagnostic tools section  below is a suitable starting point.

• N₂O IR Spectrum - this is a simple example of a straightforward linear molecule spectrum.
• N2O IR spectrum with additional diagnostic tools - expanded version, making use of additional diagnostic tools
  
• Automatic Fitting of the ν5 band of cis 1,2-Dichloroethene - this provides a detailed walk through to accompany the follow up the paper "Automatic and Semi-Automatic Assignment and Fitting of Spectra with PGOPHER".
• Older Method for Automatic Fitting - the ν₁₁ band of cis 1,2-Dichloroethene. This provides a detailed walk through to accompany the preliminary paper "Automatic Assignment and Fitting of Spectra with PGOPHER". C. M. Western and B. E. Billinghurst, Physical Chemistry Chemical Physics, 19, 10222 - 10226 (2017), doi:10.1039/c7cp00266a. It has been superseded for this particular spectrum by the method above, but it has been left in the documentation because it is a legitimate way of working where the aim is to match small sections of a spectrum