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Automatic assignment and fitting of spectra with PGOPHER

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Automatic assignment and fitting of spectra with PGOPHER. / Western, Colin M.; Billinghurst, Brant E.

In: Physical Chemistry Chemical Physics, Vol. 19, 28.04.2017, p. 10222-10226.

Research output: Contribution to journalArticle

Harvard

Western, CM & Billinghurst, BE 2017, 'Automatic assignment and fitting of spectra with PGOPHER', Physical Chemistry Chemical Physics, vol. 19, pp. 10222-10226. https://doi.org/10.1039/C7CP00266A

APA

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

Vancouver

Western CM, Billinghurst BE. Automatic assignment and fitting of spectra with PGOPHER. Physical Chemistry Chemical Physics. 2017 Apr 28;19:10222-10226. https://doi.org/10.1039/C7CP00266A

Author

Western, Colin M. ; Billinghurst, Brant E. / Automatic assignment and fitting of spectra with PGOPHER. In: Physical Chemistry Chemical Physics. 2017 ; Vol. 19. pp. 10222-10226.

Bibtex

@article{1dcb43c0807844b594445df393c7c1a8,
title = "Automatic assignment and fitting of spectra with PGOPHER",
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.",
author = "Western, {Colin M.} and Billinghurst, {Brant E}",
note = "Accepted 30 March 2017",
year = "2017",
month = "4",
day = "28",
doi = "10.1039/C7CP00266A",
language = "English",
volume = "19",
pages = "10222--10226",
journal = "Physical Chemistry Chemical Physics",
issn = "1463-9076",
publisher = "The Royal Society of Chemistry",

}

RIS - suitable for import to EndNote

TY - JOUR

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

VL - 19

SP - 10222

EP - 10226

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

ER -