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MO: Fachverband Molekülphysik
MO 8: Poster 1
MO 8.13: Poster
Tuesday, March 15, 2022, 16:30–18:30, P
LLWP - A new Loomis-Wood Software applied to the Example of Propanone-13C1 — •Luis Bonah1, Oliver Zingsheim1, Sven Thorwirth1, Holger S. P. Müller1, Frank Lewen1, Jean-Claude Guillemin2, and Stephan Schlemmer1 — 1I. Physikalisches Institut, Universität zu Köln, Köln, Germany — 2ENSC, Univ. Rennes, France
Spectra of complex molecules are dense and complicated, especially if isotopologues, low-lying vibrationally excited states, hyperfine structure and other interactions are present. In addition, the analysis of these spectra can be difficult due to line confusion. 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, Pgopher and LWW. 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 spectra of isotopically enriched propanone-13C1 (13CH3COCH3). This molecule was synthesized as its signal at natural abundance only allowed for a very limited analysis. The software and its full documentation are available at ltotheois.github.io/LLWP.