| Title: | Theory helps experiment to reveal VOCs in human breath |
| Author(s): | Gelin MF; Blokhin AP; Ostrozhenkova E; Apolonski A; Maiti KS; |
| Address: | "School of Sciences, Hangzhou Dianzi University, 310018 Hangzhou, China. B. I. Stepanov Institute of Physics, National Academy of Sciences of Belarus, Minsk 220072, Belarus. Yaroslav-the-Wise Novgorod State University, Department of fundamental and applied Chemistry, Novgorod, Russia. Max-Planck-Institut fur Quantenoptik, Hans-Kopfermann-Strasse 1, 85748 Garching, Germany; Lehrstuhl fur Experimental Physik, Ludwig-Maximilians-Universitat Munchen, Am Coulombwall 1, 85748 Garching, Germany; Institute of Automation and Electrometry SB RAS, 630090 Novosibirsk, Russia. Max-Planck-Institut fur Quantenoptik, Hans-Kopfermann-Strasse 1, 85748 Garching, Germany; Lehrstuhl fur Experimental Physik, Ludwig-Maximilians-Universitat Munchen, Am Coulombwall 1, 85748 Garching, Germany. Electronic address: kiran.maiti@mpq.mpg.de" |
| Journal Title: | Spectrochim Acta A Mol Biomol Spectrosc |
| DOI: | 10.1016/j.saa.2021.119785 |
| ISSN/ISBN: | 1873-3557 (Electronic) 1386-1425 (Linking) |
| 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" |
| Keywords: | Breath Tests Humans *Volatile Organic Compounds Breath Mid-infrared absorption spectra Rotational spectra Voc; |
| Notes: | "MedlineGelin, Maxim F Blokhin, Alexander P Ostrozhenkova, Elena Apolonski, Alexander Maiti, Kiran Sankar eng England 2021/04/26 Spectrochim Acta A Mol Biomol Spectrosc. 2021 Sep 5; 258:119785. doi: 10.1016/j.saa.2021.119785. Epub 2021 Apr 9" |
