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Automatic and semi-automatic assignment and fitting of spectra with PGOPHER
Colin M Western1, Brant E Billinghurst
1School of Chemistry, University of Bristol, UK. C.M.Western@bristol.ac.uk.
Physical Chemistry Chemical Physics : PCCP
|December 12, 2018
Summary
Two new computational tools significantly improve the assignment of complex rotational spectra, enabling rapid analysis of dense spectral data. These methods facilitate the precise identification of numerous spectral lines, even in challenging datasets.
Area of Science:
- Molecular Spectroscopy
- Computational Chemistry
Background:
- Assigning rotational spectra, especially dense ones, is challenging.
- Existing methods may struggle with complex or unstructured spectra.
Purpose of the Study:
- Introduce two novel computational tools for computer-assisted spectral assignment.
- Enhance the efficiency and accuracy of analyzing resolved rotational spectra.
Main Methods:
- Development of two new assignment tools for the PGOPHER program.
- The first tool explores multiple assignments for refinement.
- The second tool, a nearest lines plot, assesses calculation plausibility and aids line assignment.
Main Results:
- The tools effectively handle dense spectra with no obvious structure.
- Successful analysis of 8 bands of cis- and trans-1,2-dichloroethene, including hot bands and isotopologues.
- Over 158,000 spectral lines were analyzed, demonstrating the tools' capability with complex data and perturbations.
Conclusions:
- The presented tools offer rapid and effective spectral assignment.
- They are particularly useful for high-resolution spectra with numerous resolved lines.
- The methods streamline the analysis of complex molecular systems.
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