Mass spectra (MS) corresponding to the obtained CAS and InChI identifiers were retrieved from the Chemistry WebBook provided by the National Institute of Standards and Technology (NIST) . The original mass spectrum from NIST consists of over 300 dimensions. However, our analysis focused specifically on the intensity range of 50-262 m/z (mass-to-charge ratio). This selection was made because intensity values below 50 m/z are primarily associated with odorless molecules like oxygen, while intensities above