Integrating RAARR (Robust Automated Assignment of Rigid Rotors) into AUTOFIT: Progress and Prospects
Date of Award
2020
Document Type
Thesis
Degree Name
Bachelors
Department
Natural Sciences
First Advisor
Shipman, Steven
Area of Concentration
Chemistry
Abstract
As technology have improved, so has the ability to collect spectra of increasingly complex molecules. Being able to understand these more complex spectra is important for expanding the field of microwave spectroscopy; however, these spectra are often time consuming to analyze by traditional methods. Many spectral fitting programs have been developed to automate part of this process. In this thesis, the progress achieved in the integrationofRAARRintoAUTOFITisdescribed. RAARRwasportedfromMATLAB to Python with SMOP (Small MATLAB/Octave to Python compiler) and then further ported by hand. The ported code was tested in Visual Studio Code and was evaluated with test spectra provided in RAARR. The outputs for pattern finding for scaffolds were compared in the RAARR and Python version. Future prospects for this work and plans for further integration of RAARR into AUTOFIT are discussed.
Recommended Citation
Rodriguez, Arianna, "Integrating RAARR (Robust Automated Assignment of Rigid Rotors) into AUTOFIT: Progress and Prospects" (2020). Theses & ETDs. 5988.
https://digitalcommons.ncf.edu/theses_etds/5988