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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 ν 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.

Automatic assignment and fitting of spectra with pgopher