Amit, I am not at sure that you are on the right track.
The SCiO scans are influenced by molecules rather than elements.
So the spectra from methyl alcohol CH3-OH will be different from that of ethyl alcohol C2H5-OH.
It does not work on elemental signatures of carbon, hydrogen and oxygen.
If I wanted to make an estimation model to determine how much ethanol was in an unknown mixture,
I would make up standard reference samples going in 5% steps from 0% to 100%
If they were aqueous solutions I would need a tertiary model for my reference samples.
The attributes for each sample would be methanol %, ethanol %, water%, and sampleID
Maybe you can explain further what your objective is.