Llwp - A New Loomis-wood Software At The Example Of Propanone-¹³c₁

Bonah, Luis

Permalink

https://hdl.handle.net/2142/111300 Copy

Description

Title

Llwp - A New Loomis-wood Software At The Example Of Propanone-¹³c₁

Author(s)

Bonah, Luis

Contributor(s)

• Schlemmer, Stephan
• Guillemin, J.-C.
• Lewen, Frank
• Müller, Holger S.P.
• Thorwirth, Sven
• Zingsheim, Oliver

Issue Date

2021-06-23

Keyword(s)

Instrument/Technique Demonstration

Abstract

Spectra of complex molecules are dense and complicated, especially if isotopologues, low-lying vibrationally excited states, hyperfine structure or other interactions are present. Analysis of these spectra can be difficult due to line confusion.\newline One approach to accommodate this challenge are Loomis-Wood plots (LWPs), which are a visual aid for displaying series of transitions in a spectrum in order to ease assignments. Programs utilizing LWPs exist already in the literature, e.g. AABS [1], Pgopher [2] and LWW [3]. Here, we present a newly developed software which focuses on being intuitive and user friendly while simultaneously allowing for fast and confident assignments of molecular spectra. The software is called LLWP and is written in Python. The core functionality and selected features are presented on the example of first results of the analysis of isotopically enriched propanone-$^{13}$C$_{1}$ ($^{13}$CH$_{3}$COCH$_{3}$), which was synthesized as its signal at natural abundance only allowed for a very limited analysis [4, 5]. The software and its full documentation are available at ltotheois.github.io/LLWP. \newline\newline [1] Z. Kisiel et al., J. Mol. Spectrosc. \textbf{233} (2005) 231 – 243.\newline [2] C. M. Western, J. Quant. Spectrosc. Radiat. Transf. \textbf{186} (2017) 221 – 242.\newline [3] W. Lodyga et al., J. Mol. Spectrosc. \textbf{243} (2007) 182 – 188.\newline [4] F. J. Lovas and P. Groner, J. Mol. Spectrosc. \textbf{236} (2006) 173.\newline [5] M. H. Ordu et al., Astron. Astrophys. \textbf {629} (2019) A72.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

Text

Language

eng

Permalink

http://hdl.handle.net/2142/111300

DOI

10.15278/isms.2021.WB13

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