The National Institute of Standards and Technology (NIST) hosts the Chemistry WebBook, which is the source of the VS matching to the derived CAS and InChI of molecules in IGD . Following the optimization of the molecular structures to attain minimum energy, the vibrational frequencies and intensities of each of these molecules were calculated using the B3LYP/6-31G* level of theory, a form of density functional theory (DFT). For these DFT computations, the Gaussian 09 suite was utilized. For each spectrum, a set of wavenumbers (vwns) related to a specific molecule is projected onto a bounded frequency scale (BFS), typically ranging from 1 to 4000 cm -1 . For further analysis, this range is chosen to include all necessary vibrational normal modes. The spectra are then subjected to Gaussian smoothing. To aid with dimensionality reduction, the BFS is normalized and sampled at predetermined increments of L cm -1 . The generated spectra-henceforth referred to as There is a significant imbalance in associated samples of odor labels, with the "fruity" label appearing around 27% of the time, whereas the occurrence of "fennel" is less than 1% in the dataset.