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Automatic assignment and fitting of spectra with PGOPHER

Research output: Contribution to journalArticle

Original languageEnglish
Pages (from-to)10222-10226
Number of pages5
JournalPhysical Chemistry Chemical Physics
Early online date4 Apr 2017
DateAccepted/In press - 30 Mar 2017
DateE-pub ahead of print - 4 Apr 2017
DatePublished (current) - 28 Apr 2017


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 [small nu]11 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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Accepted 30 March 2017

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