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Theory helps experiment to reveal VOCs in human breath:

Gelin, Maxim F. ; Blokhin, Alexander P. ; Ostrozhenkova, Elena..
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy.  258 (2021)  - p. 119785 , 2021
Link: https://doi.org/10.1016/j.saa.2021.119785