Automatic and semi-automatic assignment and fitting of spectra with PGOPHER

Colin M. Western; Brant E Billinghurst

doi:10.1039/C8CP06493H

Automatic and semi-automatic assignment and fitting of spectra with PGOPHER

Colin M. Western, Brant E Billinghurst

Research output: Contribution to journal › Article (Academic Journal)

3 Citations (Scopus)

98 Downloads (Pure)

Abstract

Two new tools for computer assisted assignment of rotational spectra with the PGOPHER program are presented, aimed particularly at spectra where many individual lines are resolved. The first tool tries many different assignments, presenting a small number for possible refinement and a preliminary version of this has already been presented. The second tool, the nearest lines plot (a new style of residual plot) provides a clear indication as to whether a trial calculation is plausible, and allows rapid assignment of sets of related lines. It gives good results even for dense spectra with no obvious structure and in the presence of multiple interfering absorptions. The effectiveness of these tools is demonstrated by the analysis of high resolution IR spectra of 8 bands of cis- and trans-1,2-dichloroethene where, including hot bands and isotopologues, 31 vibrational transitions and 158 316 individual lines have been analysed, including perturbations for the higher energy states. Walkthroughs are presented to show this process is rapid.

Original language	English
Number of pages	14
Journal	Physical Chemistry Chemical Physics
Early online date	3 Dec 2018
DOIs	https://doi.org/10.1039/C8CP06493H
Publication status	E-pub ahead of print - 3 Dec 2018

Access to Document

10.1039/C8CP06493H

Full-text PDF (accepted author manuscript)
This is the author accepted manuscript (AAM). The final published version (version of record) is available online via RSC at https://pubs.rsc.org/en/Content/ArticleLanding/2019/CP/C8CP06493H#!divAbstract . Please refer to any applicable terms of use of the publisher.
Accepted author manuscript, 1.36 MB

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Datasets

High resolution spectra of cis- and trans- 1,2-dichloroethene

Western, C. M. (Creator) & Billinghurst, B. (Creator), University of Bristol, 27 Nov 2018

DOI: 10.5523/bris.16lvnq33mt9ea24wclci640zhu, http://data.bris.ac.uk/data/dataset/16lvnq33mt9ea24wclci640zhu

Dataset

PGOPHER version 10.1

Western, C. M. (Creator), University of Bristol, 28 Nov 2018

DOI: 10.5523/bris.3mqfb4glgkr8a2rev7f73t300c, http://data.bris.ac.uk/data/dataset/3mqfb4glgkr8a2rev7f73t300c

Dataset

First High Resolution Infrared Spectra of 2-13C-Propane

Western, C. M. (Creator), Daunt, S. J. (Contributor), Grzywacz, R. (Contributor), Lafferty, W. J. (Contributor), Flaud, J. (Contributor), Billinghurst, B. E. (Contributor) & Hutchings, R. (Contributor), University of Bristol, 27 Jan 2020

DOI: 10.5523/bris.2igd3g8p8hvzj2coa2agm0cocd, http://data.bris.ac.uk/data/dataset/2igd3g8p8hvzj2coa2agm0cocd

Dataset

Cite this

Western, C. M., & Billinghurst, B. E. (2018). Automatic and semi-automatic assignment and fitting of spectra with PGOPHER. Physical Chemistry Chemical Physics. https://doi.org/10.1039/C8CP06493H

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abstract = "Two new tools for computer assisted assignment of rotational spectra with the PGOPHER program are presented, aimed particularly at spectra where many individual lines are resolved. The first tool tries many different assignments, presenting a small number for possible refinement and a preliminary version of this has already been presented. The second tool, the nearest lines plot (a new style of residual plot) provides a clear indication as to whether a trial calculation is plausible, and allows rapid assignment of sets of related lines. It gives good results even for dense spectra with no obvious structure and in the presence of multiple interfering absorptions. The effectiveness of these tools is demonstrated by the analysis of high resolution IR spectra of 8 bands of cis- and trans-1,2-dichloroethene where, including hot bands and isotopologues, 31 vibrational transitions and 158 316 individual lines have been analysed, including perturbations for the higher energy states. Walkthroughs are presented to show this process is rapid.",

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AU - Western, Colin M.

AU - Billinghurst, Brant E

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N2 - Two new tools for computer assisted assignment of rotational spectra with the PGOPHER program are presented, aimed particularly at spectra where many individual lines are resolved. The first tool tries many different assignments, presenting a small number for possible refinement and a preliminary version of this has already been presented. The second tool, the nearest lines plot (a new style of residual plot) provides a clear indication as to whether a trial calculation is plausible, and allows rapid assignment of sets of related lines. It gives good results even for dense spectra with no obvious structure and in the presence of multiple interfering absorptions. The effectiveness of these tools is demonstrated by the analysis of high resolution IR spectra of 8 bands of cis- and trans-1,2-dichloroethene where, including hot bands and isotopologues, 31 vibrational transitions and 158 316 individual lines have been analysed, including perturbations for the higher energy states. Walkthroughs are presented to show this process is rapid.

AB - Two new tools for computer assisted assignment of rotational spectra with the PGOPHER program are presented, aimed particularly at spectra where many individual lines are resolved. The first tool tries many different assignments, presenting a small number for possible refinement and a preliminary version of this has already been presented. The second tool, the nearest lines plot (a new style of residual plot) provides a clear indication as to whether a trial calculation is plausible, and allows rapid assignment of sets of related lines. It gives good results even for dense spectra with no obvious structure and in the presence of multiple interfering absorptions. The effectiveness of these tools is demonstrated by the analysis of high resolution IR spectra of 8 bands of cis- and trans-1,2-dichloroethene where, including hot bands and isotopologues, 31 vibrational transitions and 158 316 individual lines have been analysed, including perturbations for the higher energy states. Walkthroughs are presented to show this process is rapid.

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DO - 10.1039/C8CP06493H

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JO - Physical Chemistry Chemical Physics

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