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Publication - Dr Colin Western

    Automatic assignment and fitting of spectra with PGOPHER

    Citation

    Western, CM & Billinghurst, BE, 2017, ‘Automatic assignment and fitting of spectra with PGOPHER’. Physical Chemistry Chemical Physics, vol 19., pp. 10222-10226

    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 [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.

    Full details in the University publications repository