University of Illinois Urbana-Champaign

Dappers: a new program for the rapid assignment and fitting of dense rotational spectra based on spectral progressions

Love, Nathan

Content Files
4486.pdf

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https://hdl.handle.net/2142/107411

Description

Title
Dappers: a new program for the rapid assignment and fitting of dense rotational spectra based on spectral progressions
Author(s)
Love, Nathan
Contributor(s)
  • Leopold, Kenneth R.
  • Huff, Anna
Issue Date
2020-06-25
Keyword(s)
Large molecules
Date of Ingest
2020-06-26T03:04:19Z
Abstract
We describe a new interactive program (DAPPERS: \underline{D}ata \underline{A}nalysis \underline{P}ackage for \underline{P}roductive and \underline{E}nthusiastic \underline{R}otational \underline{S}pectroscopists) for the rapid processing of dense and complex rotational spectra of asymmetric rotors. DAPPERS is based on an intelligent algorithm that quickly and accurately locates spectral progressions with user-identified quantum number identities and then seamlessly integrates with Pickett’s SPCAT and SPFIT programs to allow complete assignment and fitting. The program has been shown to be proficient across the full range of asymmetry parameters and can produce final fits containing hundreds of transitions of any type (\textit{a}, \textit{b}, or \textit{c}) or branch (P, Q, or R) in just a few minutes. The software interacts with the user through a simple graphical user interface, and includes a peak-finder with adjustable baseline drift compensation, as well as a number of visualization features. It is designed for easy installation and use, with special attention given to the design of a single executable file platform. It is available for download, together with extensive documentation, at www.chem.umn.edu/groups/kleopold.
Publisher
International Symposium on Molecular Spectroscopy
Type of Resource
Text
Genre of Resource
Conference Paper / Presentation
Language
eng
Permalink
http://hdl.handle.net/2142/107411
Copyright and License Information
Copyright 2020 is held by the Author(s)

Owning Collections

Abstracts & Presentations - 2020 International Symposium on Molecular Spectroscopy PRIMARY