Automatic assignment and fitting of spectra with PGOPHER

作者：Western Colin M^*; Billinghurst Brant E

来源：Physical Chemistry Chemical Physics, 2017, 19(16): 10222-10226.

DOI：10.1039/c7cp00266a

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 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.

• 出版日期2017-4-28
• 单位Saskatchewan; Canadian Light Source; Saskatoon