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Issue 16, 2017
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Automatic assignment and fitting of spectra with PGOPHER

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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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Publication details

The article was received on 13 Jan 2017, accepted on 30 Mar 2017 and first published on 04 Apr 2017


Article type: Communication
DOI: 10.1039/C7CP00266A
Citation: Phys. Chem. Chem. Phys., 2017,19, 10222-10226
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    Automatic assignment and fitting of spectra with PGOPHER

    C. M. Western and B. E. Billinghurst, Phys. Chem. Chem. Phys., 2017, 19, 10222
    DOI: 10.1039/C7CP00266A

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