Reproducible, automated, and interactive analysis for rotational spectroscopy



PySpecTools is a library written in Python 3.7 (and above) to help with analyzing spectroscopy and quantum chemistry data. The motivation behind this is to provide an object-oriented way to analyze this kind of data, with reproducibility, collaboration, and automation heavily in mind throughout the development process - this makes the library flexible for both beginner users (i.e. with little knowledge in Python) and for power users (those who are proficient in Python).

As such, there are no explicitly programmed user interfaces for PySpecTools - the tools were built with analysis using notebook environments such as Jupyter notebook/lab, and removes most of the need for any custom interfacing.

Key Features

A list of common functionality can be found in the FAQ section, which details some of the tasks you may wish to carry out but not sure how.

If there is a feature/analysis you would like to do but don’t know how, please raise an issue on Github!