The fingerprint data (IGD_FP and Subset-IGD_FP) used in this study is a compiled dataset created by merging two separate expertly labelled odor datasets . The Chemistry WebBook, sponsored by the National Institute of Standards and Technology (NIST), provided the mass spectra (Subset-IGD_MS) and vibrational spectra (Subset-IGD_VS) used in this investigation . Supplementary File 1 contains a list of the molecules in the IGD and Subset-IGD categories, and Supplementary File 2 has the specifics of how the categorization models were implemented.