Remarkably, maximum performance reached impressive levels of 93%, 91%, and 67% for the three respective tasks, further highlighting the efficacy of our peak matching and padding methodologies. Additionally, we provide a Google Colab notebook on our github page which allows to run the ML NMR prediction and includes instructions on generating the simulated spectra with the commercial software (Link). The notebook provides instructions on processing real spectra and conducting similarity comparisons using the algorithms implemented here for distinguishing different molecules. This interactive tool is designed to provide hands-on learning and enhance the user's understanding of the methodologies used. Furthermore,