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Automatic assignment and fitting of spectra with pgopher†
Colin M. Western,Brant E. Billinghurst
Physical Chemistry Chemical Physics Pub Date : 04/04/2017 00:00:00 , DOI:10.1039/C7CP00266A
Abstract

An initial implementation of a tool for automatic assignment of spectra within the PGOPHER program is presented, together with its application to rotational analysis of the ν11 band of cis-1,2-dichloroethene. It is based on the AUTOFIT algorithm presented by N. A. Seifert et al. (J. Mol. Spectrosc., 2015, 312, 13) but implemented in a more efficient and general way, allowing it to be applied to a much wider variety of spectra.

Graphical abstract: Automatic assignment and fitting of spectra with pgopher
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