rotspectools 0.1.7

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Package for automating data analysis and presentation for rotational spectroscopy datasets generated using Pickett’s SPFIT/SPCAT programs.

Currently, it only supports simple asymmetrical rotors and the plotting of data distribution plots of measured spectral lines.

• Free software: MIT license

• Documentation: https://rotspectools.readthedocs.io.

Features

Data Analysis

• Clean datasets by eliminating high error lines, at a specified threshold error.

• Remove duplicate lines from SPFIT .lin files.

Data Visualization

• Generate data distribution plots of measured lines, with a-, b-, and c-type transitions differentiated by color. This visualization was inspired by Kisiel’s AC.exe program and GLE script.

TODO

• Add in support for other types of molecules

• Support presentation of predicted spectra using SPCAT’s .cat file format

• Add capability to use SPFIT/SPCAT as a backend to generate files/classes.

Credits

Thanks to the McMahon-Woods Research Group for continually breaking this tool and making it better.