Automatic assignment and fitting of spectra with PGOPHER

Colin M. Western; Brant E Billinghurst

doi:10.1039/C7CP00266A

Automatic assignment and fitting of spectra with PGOPHER

Colin M. Western, Brant E Billinghurst

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

22 Citations (Scopus)

247 Downloads (Pure)

Abstract

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 [small 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.

Original language	English
Pages (from-to)	10222-10226
Number of pages	5
Journal	Physical Chemistry Chemical Physics
Volume	19
Early online date	4 Apr 2017
DOIs	https://doi.org/10.1039/C7CP00266A
Publication status	Published - 28 Apr 2017

Bibliographical note

Accepted 30 March 2017

Access to Document

10.1039/C7CP00266A

Full-text PDF (accepted author manuscript)
This is the author accepted manuscript (AAM). The final published version (version of record) is available online via Royal Society of Chemistry at http://pubs.rsc.org/en/content/articlelanding/2017/cp/c7cp00266a#!divAbstract . Please refer to any applicable terms of use of the publisher.
Accepted author manuscript, 757 KB

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Western, C. M., & Billinghurst, B. E. (2017). Automatic assignment and fitting of spectra with PGOPHER. Physical Chemistry Chemical Physics, 19, 10222-10226. https://doi.org/10.1039/C7CP00266A

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DO - 10.1039/C7CP00266A

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