Figure Capture of the default printout in the CLI before closing the program with the overall linear and regression metrics analysis; the complete printout is provided as `prompt.md` in the SI -CLI. The CLI print feature in SpectraFit is designed to provide users with basic statistics about their input data set and fit results. If desired, this feature can be turned off, and all information will be automatically saved in the output file. The descriptive statistics provided in the initial section offers an overview of the input XAS data for complex 1 (2Fe_2C_norm) that requires fitting. This includes minimum and maximum values, the number of points (256 for both), and additional information, as outlined in the Built-in Statistics section. SpectraFit's Data Exploration strategy provides default statistical measurements to assist users in gaining confidence in the data and avoiding over-interpretation. For this specific data set, the energy by point ratio is 1.09 eV, given that the energy range is 7100 to 7400 eV with 256 points, which implies that assignments within the 250 meV range may be arbitrary. Ultimately, data exploring and wrangling are critical to identifying patterns within the data itself. For evaluating the fit quality, two features are implemented. First, the overall linear-correlation among the exported attributes is printed in the terminal. Second, the model's accuracy in fitting the reference spectra is evaluated using regression metrics. To gain a deeper understanding of these statistical measures, please refer to the Built-in Statistics section. Adapted from Ref. ; Copyright 2023 America Chemical Society (ACS).