Automatic assignment and fitting of spectra with pgopher.

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.

[1]  T. Johnson,et al.  Gas-Phase Databases for Quantitative Infrared Spectroscopy , 2004, Applied spectroscopy.

[2]  C. Western.  PGOPHER: A program for simulating rotational, vibrational and electronic spectra , 2017 .

[3]  Brenda P. Winnewisser,et al.  Interactive Loomis-Wood assignment programs , 1989 .

[4]  David Patterson,et al.  Automated microwave double resonance spectroscopy: A tool to identify and characterize chemical compounds. , 2016, The Journal of chemical physics.

[5]  Andrew G. Glen,et al.  APPL , 2001 .

[6]  Amanda L. Steber,et al.  AUTOFIT, an automated fitting tool for broadband rotational spectra, and applications to 1-hexanal , 2015 .

[7]  Michael Schmitt,et al.  Application of genetic algorithms in automated assignments of high-resolution spectra , 2006 .

[8]  Štěpán Urban,et al.  Advanced graphical software for assignments of transitions in rovibrational spectra , 2007 .

[9]  R. Wood,et al.  The Rotational Structure of the Blue-Green Bands of Na 2 , 1928 .

[10]  J. Watson.  Determination of Centrifugal Distortion Coefficients of Asymmetric‐Top Molecules , 1967 .

[11]  H. Bernstein,et al.  Vibration Spectra of Cis and Trans C2H2Cl2 and C2D2Cl2 , 1949 .

[12]  Aaas News,et al.  Book Reviews , 1893, Buffalo Medical and Surgical Journal.

[13]  C. Western.  PGOPHER version 10.0 , 2017 .

[14]  M. Winnewisser,et al.  Pursuit of quantum monodromy in the far-infrared and mid-infrared spectra of NCNCS using synchrotron radiation. , 2014, Physical chemistry chemical physics : PCCP.

[15]  Michael C. McCarthy,et al.  The SOLEIL view on sulfur rich oxides: The S2O bending mode ν2ν2 at 380 cm−1 and its analysis using an Automated Spectral Assignment Procedure (ASAP) , 2015 .

[16]  G. G. Stokes.  "J." , 1890, The New Yale Book of Quotations.