Dappers: A New Program For The Rapid Assignment And Fitting Of Dense Rotational Spectra Based On Spectral Progressions

Love, Nathan

Permalink

https://hdl.handle.net/2142/111606 Copy

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

2021-06-23

Keyword(s)

Large molecules

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 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

Language

eng

Permalink

http://hdl.handle.net/2142/111606

DOI

10.15278/isms.2021.WL10

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