Simulate IR and Raman Spectrum using Gaussian and GaussSum

[@a---d6335]

Thank You! Such a good tutoial!

[@atd9945]

does this work on crystal structure as well?

[@cuneytdemirer269]

Awesome!

[@jainsanjay470]

helpful

[@hamidirachid9953]

How can this be useful in chemometrics

[@ccscisac5607]

Hello there!
Simulating the molecule of interest for your research is good to identify vibrational modes and have a good educative guess of how its spectrum will look like.
If you already know this and want to explore variation, classification or regression, simulating might not be as relevant.
However, I have used simulated spectra and manually changed its baseline and/or intensity to simulate artifacts. This helped me visualize why the scores and loadings plot behaved in specific ways.
Hope this helps!
- Edwin