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

School of Chemistry

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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

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Accepted 30 March 2017

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10.1039/C7CP00266A

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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.
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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.",

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note = "Accepted 30 March 2017",

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day = "28",

doi = "10.1039/C7CP00266A",

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T1 - Automatic assignment and fitting of spectra with PGOPHER

AU - Western, Colin M.

AU - Billinghurst, Brant E

N1 - Accepted 30 March 2017

PY - 2017/4/28

Y1 - 2017/4/28

N2 - 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.

AB - 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.

U2 - 10.1039/C7CP00266A

DO - 10.1039/C7CP00266A

M3 - Article (Academic Journal)

SN - 1463-9076

VL - 19

SP - 10222

EP - 10226

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

ER -

Automatic assignment and fitting of spectra with PGOPHER

Abstract

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