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Updated: Nov 8, 2025
Breath Collection from Children for Disease Biomarker Discovery
Published on: February 14, 2019
Theory helps experiment to reveal VOCs in human breath
Maxim F Gelin1, Alexander P Blokhin2, Elena Ostrozhenkova3
1School of Sciences, Hangzhou Dianzi University, 310018 Hangzhou, China.
Abstract:
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.
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