Issue 26, 2019

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

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.

Graphical abstract: Automatic and semi-automatic assignment and fitting of spectra with PGOPHER

Article information

Article type
Paper
Submitted
18 oct. 2018
Accepted
03 déc. 2018
First published
03 déc. 2018

Phys. Chem. Chem. Phys., 2019,21, 13986-13999

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

C. M. Western and B. E. Billinghurst, Phys. Chem. Chem. Phys., 2019, 21, 13986 DOI: 10.1039/C8CP06493H

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements