Automated, context-free assignment of asymmetric rotor microwave spectra

Yeh, Lia

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

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

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

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

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