Using SMILES code, we generated the International Chemical Identifier (InChI) Code and CAS Registry number for molecules in the Integrated Dataset (IGD). NistChemPy Python package was used to convert SMILES to CAS or InChI. Then, we searched for the Vibrational Spectra (VS) and Mass Spectra (MS) of every molecule in the IGD on the National Institute of Standards and Technology's (NIST) Chemistry WebBook. Despite IGD containing 7,374 molecules, only 2,606 unique molecules with MS and VS were identified, each associated with a total of 109 distinct odors, presenting a multi-label classification challenge. As a result, this subset of the Integrated Dataset, termed Subset-IGD, was formed to represent this smaller yet representative subset of IGD. The distribution of odor classes within both IGD and Subset-IGD is depicted in Fig. , showing the proportion of samples associated with each odor class. Subset-IGD serves as a representative sub-dataset of IGD. This conclusion is supported by the Kolmogorov-Smirnov (K-S) test, which produces a p-value of 0.75 and a test statistic (D) of 0.0917. Supplementary file 1 contains a list of all 2606 odorant molecules.