Theory helps experiment to reveal VOCs in human breath

Volatile organic compounds (VOCs) present in human breath not only provide information about the internal chemistry of the body but can also be specific to diseases. Therefore, detection and analysis of specific VOCs can be used for medical diagnostics. However, up until today in spite of several existing VOC-based detection techniques and significant efforts, breath analysis is not a diagnostic method available for clinicians. Infrared absorption spectroscopy is a promising technique to fill this gap, with tens of identified VOCs in breath. Currently, a lack of digital spectral databases and several masking effects make difficult reliable molecular identification of observed absorption features. We demonstrate that calculations of rotational bands of vibrational spectra could serve as a basic method for molecular identification of spectral features observed in experiment. Results of comparison of several known VOCs spectra with the predictions of the theoretical model are presented. (c) 2021 Elsevier B.V. All rights reserved.

Automated summary

Volatile organic compounds (VOCs) in human breath can provide information about internal chemistry and specific diseases. Infrared absorption spectroscopy is a promising technique, but the lack of digital spectral databases and masking effects can hinder reliable molecular identification of observed absorption features.