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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
|April 11, 2017
Summary
A new tool for automatic spectral assignment in pgopher software is introduced. This tool enhances spectral analysis efficiency and broadens its applicability to diverse spectral datasets.
Area of Science:
- Molecular Spectroscopy
- Computational Chemistry
Background:
- Accurate spectral assignment is crucial for molecular structure determination.
- Existing computational tools can be limited in scope and efficiency.
Purpose of the Study:
- To present an initial implementation of an automatic spectral assignment tool for the pgopher program.
- To demonstrate the tool's utility in rotational analysis of molecular spectra.
Main Methods:
- Development of a novel, efficient, and general implementation of an autofit algorithm.
- Application of the tool to the rotational analysis of the ν11 band of cis-1,2-dichloroethene.
Main Results:
- Successful implementation of an automatic spectral assignment tool within pgopher.
- Demonstrated efficiency and generalizability of the tool for spectral analysis.
Conclusions:
- The developed tool offers a more efficient and versatile approach to automatic spectral assignment.
- This advancement facilitates broader applications in molecular spectroscopy and rotational analysis.