• NIST [21]: NIST (National Institute of Standards and Technology, US Department of Commerce) produces the Nation's Standard Reference Data (SRD). NIST provides 49 free SRD databases and 41 fee-based SRD databases (status as of year 2024). All these databases can be viewed under the catalog . NIST SRD 69 is an online library that provides access to a diverse range of spectroscopic data, including IR spectra, in the form of downloadable files in jcamp-dx format which have to be purchased. It provides IR spectra for over 16,000 compounds. IR spectra data can be searched for specific compounds in the Chemistry WebBook (NIST SRD 69) based on name, chemical formula, CAS registry number, molecular weight, chemical structure, or selected ion energetics and spectral properties. For our study, we used NIST SRD 35 which is a commercial and predefined dataset (further referred to as 'NIST'). NIST SRD 35 data collection comprises 5,228 infrared spectra of various compounds, accompanied by chemical structures for most of them. The spectra are provided in JCAMP-DX format on a CD-ROM, while the chemical structures are in MOL-file format. The infrared data originated from two sources: the "EPA Vapor-Phase IR Library" (3,108 spectra) and NIST laboratories (2,120 spectra). All spectra are presented as normalized absorbance, and empirical formulas and CAS Registry Numbers are provided for all compounds. NIST spectra were acquired at 8 cm -1 resolution using an integrated capillary GC-MS-IR instrument. The data have been standardized to 8.0 cm -1 resolution for consistency. EPA spectra cover the range 450-3966 cm-1, while NIST spectra range from 550-3846 cm -1 .