DAPPERS: A NEW PROGRAM FOR THE RAPID ASSIGNMENT AND FITTING OF DENSE ROTATIONAL SPECTRA BASED ON SPECTRAL PROGRESSIONS
Nathan Love, Kenneth R. Leopold, Anna K. Huff · Proceedings of the 2021 International Symposium on Molecular Spectroscopy · 2021
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.