University of Illinois Urbana-Champaign

Automated, context-free assignment of asymmetric rotor microwave spectra

Yeh, Lia

Content Files
1474973.pptx
4019.pdf

Permalink

https://hdl.handle.net/2142/104440

Description

Title
Automated, context-free assignment of asymmetric rotor microwave spectra
Author(s)
Yeh, Lia
Contributor(s)
  • Patterson, David
  • Satterthwaite, Lincoln
Issue Date
2019-06-18
Keyword(s)
Spectroscopy as an analytical tool
Date of Ingest
  • 2019-07-15T22:16:56Z
  • 2020-01-25T19:31:57Z
Abstract
We present a new algorithm, Robust Automated Assignment of Rigid Rotors (RAARR), for assigning rotational spectra of asymmetric tops. The RAARR algorithm can automatically assign experimental spectra under a broad range of conditions, including spectra comprised of multiple mixture components, in about 100 seconds or less. The RAARR algorithm exploits constraints placed by the conservation of energy to find sets of connected lines in an unassigned spectrum. The highly constrained structure of these sets eliminates all but a handful of plausible assignments for a given set, greatly reducing the number of potential assignments that must be evaluated. We successfully apply our algorithm to automatically assign 15 experimental spectra, including 5 previously unassigned species, without prior estimation of molecular rotational constants. In 9 of the 15 cases, the RAARR algorithm successfully assigns two or more mixture components.
Publisher
International Symposium on Molecular Spectroscopy
Type of Resource
text
Genre of Resource
Conference Paper / Presentation
Language
eng
Permalink
http://hdl.handle.net/2142/104440
DOI
https://doi.org/10.15278/isms.2019.TL06
Copyright and License Information
Copyright 2019 Lia Yeh

Owning Collections

Abstracts & Presentations - 2019 International Symposium on Molecular Spectroscopy PRIMARY