However, experimental spectra and simulations are often treated separately due to the lack of published black-box software like blueprint , or ORCA Resonance Raman module. This is where SpectraFit's black-box character comes in. Although the exact method is not yet implemented, the Jupyter Notebook interface implemented solver, distributions, and provided statistical tools give data developers a chance to set up their own combined fitting routine for the combination of fitting and computational data. Especially for scientists, to give the user trust in their development, transparency in code, code quality, and documentation is mandatory. Table The assessment of statistical adequacy necessitates the utilization of BIC, AIC, and MSE for the regular fits and the global fit of the dimer series. In reference to BIC and AIC, a more negative score indicates superior outcomes, while a lower value for MSE signifies better performance. BIC and AIC are employed to appraise the global level of fitness of the model. Conversely, the regression metric is calculated for each spectrum (True) against its corresponding fit (predicted) on an individual basis.