Molecular structure elucidation from spectroscopic data is among the most complex challenges faced by chemists and materials scientists, as the number of possible structures increases with the number of atoms. This complexity makes the molecular elucidation task formidable, requiring the use of diverse spectroscopic techniques. For instance, mass spectrometry (MS) provides insights into the potential fragments that compose the molecule and its total mass, while infrared (IR) spectroscopy helps identify the molecule's functional groups. Nuclear magnetic resonance (NMR) spectroscopy is particularly valuable as it provides detailed information regarding the connectivity, stereochemistry, and atomic environments, especially for nuclei such as protons ( 1 H) and carbons ( 13 C).