Automatic assignment and fitting of spectra with pgopher?
Physical Chemistry Chemical Physics Pub Date: 2017-04-04 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.
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Journal Name：Physical Chemistry Chemical Physics
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CAS no.: 89640-58-4
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