Differentiation of Cystic Fibrosis-Related Pathogens by Volatile Organic Compound Analysis with Secondary Electrospray Ionization Mass Spectrometry
Identifying and differentiating bacteria based on their emitted volatile organic compounds (VOCs) opens vast opportunities for rapid diagnostics. Secondary electrospray ionization high-resolution mass spectrometry (SESI-HRMS) is an ideal technique for VOC-biomarker discovery because of its speed, se...
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| Format: | Article |
| Language: | English |
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MDPI AG
2021-11-01
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| Series: | Metabolites |
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| Online Access: | https://www.mdpi.com/2218-1989/11/11/773 |
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| author | Jérôme Kaeslin Srdjan Micic Ronja Weber Simona Müller Nathan Perkins Christoph Berger Renato Zenobi Tobias Bruderer Alexander Moeller |
| author_facet | Jérôme Kaeslin Srdjan Micic Ronja Weber Simona Müller Nathan Perkins Christoph Berger Renato Zenobi Tobias Bruderer Alexander Moeller |
| author_sort | Jérôme Kaeslin |
| collection | DOAJ |
| description | Identifying and differentiating bacteria based on their emitted volatile organic compounds (VOCs) opens vast opportunities for rapid diagnostics. Secondary electrospray ionization high-resolution mass spectrometry (SESI-HRMS) is an ideal technique for VOC-biomarker discovery because of its speed, sensitivity towards polar molecules and compound characterization possibilities. Here, an in vitro SESI-HRMS workflow to find biomarkers for cystic fibrosis (CF)-related pathogens <i>P. aeruginosa</i>, <i>S. pneumoniae</i>, <i>S. aureus</i>, <i>H. influenzae</i>, <i>E. coli</i> and <i>S. maltophilia</i> is described. From 180 headspace samples, the six pathogens are distinguishable in the first three principal components and predictive analysis with a support vector machine algorithm using leave-one-out cross-validation exhibited perfect accuracy scores for the differentiation between the groups. Additionally, 94 distinctive features were found by recursive feature elimination and further characterized by SESI-MS/MS, which yielded 33 putatively identified biomarkers. In conclusion, the six pathogens can be distinguished in vitro based on their VOC profiles as well as the herein reported putative biomarkers. In the future, these putative biomarkers might be helpful for pathogen detection in vivo based on breath samples from patients with CF. |
| first_indexed | 2024-03-10T05:16:55Z |
| format | Article |
| id | doaj.art-946bc846eccf47a1ab45f64c6f2c47f0 |
| institution | Directory Open Access Journal |
| issn | 2218-1989 |
| language | English |
| last_indexed | 2024-03-10T05:16:55Z |
| publishDate | 2021-11-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Metabolites |
| spelling | doaj.art-946bc846eccf47a1ab45f64c6f2c47f02023-11-23T00:21:20ZengMDPI AGMetabolites2218-19892021-11-01111177310.3390/metabo11110773Differentiation of Cystic Fibrosis-Related Pathogens by Volatile Organic Compound Analysis with Secondary Electrospray Ionization Mass SpectrometryJérôme Kaeslin0Srdjan Micic1Ronja Weber2Simona Müller3Nathan Perkins4Christoph Berger5Renato Zenobi6Tobias Bruderer7Alexander Moeller8Department of Chemistry and Applied Biosciences, Swiss Federal Institute of Technology, Vladimir-Prelog Weg 1-5/10, 8093 Zurich, SwitzerlandDivision of Respiratory Medicine and Childhood Research Center, University Children’s Hospital Zurich, Steinwiesstrasse 75, 8032 Zurich, SwitzerlandDivision of Respiratory Medicine and Childhood Research Center, University Children’s Hospital Zurich, Steinwiesstrasse 75, 8032 Zurich, SwitzerlandDepartment of Chemistry and Applied Biosciences, Swiss Federal Institute of Technology, Vladimir-Prelog Weg 1-5/10, 8093 Zurich, SwitzerlandClinical Chemistry and Biochemistry, University Children’s Hospital Zurich, Steinwiesstrasse 75, 8032 Zurich, SwitzerlandDivision of Infectious Diseases and Hospital Epidemiology, University Children’s Hospital Zurich, Steinwiesstrasse 75, 8032 Zurich, SwitzerlandDepartment of Chemistry and Applied Biosciences, Swiss Federal Institute of Technology, Vladimir-Prelog Weg 1-5/10, 8093 Zurich, SwitzerlandDepartment of Chemistry and Industrial Chemistry, University of Pisa, Via Giuseppe Moruzzi, 13, 56124 Pisa, ItalyDivision of Respiratory Medicine and Childhood Research Center, University Children’s Hospital Zurich, Steinwiesstrasse 75, 8032 Zurich, SwitzerlandIdentifying and differentiating bacteria based on their emitted volatile organic compounds (VOCs) opens vast opportunities for rapid diagnostics. Secondary electrospray ionization high-resolution mass spectrometry (SESI-HRMS) is an ideal technique for VOC-biomarker discovery because of its speed, sensitivity towards polar molecules and compound characterization possibilities. Here, an in vitro SESI-HRMS workflow to find biomarkers for cystic fibrosis (CF)-related pathogens <i>P. aeruginosa</i>, <i>S. pneumoniae</i>, <i>S. aureus</i>, <i>H. influenzae</i>, <i>E. coli</i> and <i>S. maltophilia</i> is described. From 180 headspace samples, the six pathogens are distinguishable in the first three principal components and predictive analysis with a support vector machine algorithm using leave-one-out cross-validation exhibited perfect accuracy scores for the differentiation between the groups. Additionally, 94 distinctive features were found by recursive feature elimination and further characterized by SESI-MS/MS, which yielded 33 putatively identified biomarkers. In conclusion, the six pathogens can be distinguished in vitro based on their VOC profiles as well as the herein reported putative biomarkers. In the future, these putative biomarkers might be helpful for pathogen detection in vivo based on breath samples from patients with CF.https://www.mdpi.com/2218-1989/11/11/773cystic fibrosispathogen profilessecondary electrospray ionizationhigh-resolution mass spectrometryrecursive feature eliminationputative compound identification |
| spellingShingle | Jérôme Kaeslin Srdjan Micic Ronja Weber Simona Müller Nathan Perkins Christoph Berger Renato Zenobi Tobias Bruderer Alexander Moeller Differentiation of Cystic Fibrosis-Related Pathogens by Volatile Organic Compound Analysis with Secondary Electrospray Ionization Mass Spectrometry Metabolites cystic fibrosis pathogen profiles secondary electrospray ionization high-resolution mass spectrometry recursive feature elimination putative compound identification |
| title | Differentiation of Cystic Fibrosis-Related Pathogens by Volatile Organic Compound Analysis with Secondary Electrospray Ionization Mass Spectrometry |
| title_full | Differentiation of Cystic Fibrosis-Related Pathogens by Volatile Organic Compound Analysis with Secondary Electrospray Ionization Mass Spectrometry |
| title_fullStr | Differentiation of Cystic Fibrosis-Related Pathogens by Volatile Organic Compound Analysis with Secondary Electrospray Ionization Mass Spectrometry |
| title_full_unstemmed | Differentiation of Cystic Fibrosis-Related Pathogens by Volatile Organic Compound Analysis with Secondary Electrospray Ionization Mass Spectrometry |
| title_short | Differentiation of Cystic Fibrosis-Related Pathogens by Volatile Organic Compound Analysis with Secondary Electrospray Ionization Mass Spectrometry |
| title_sort | differentiation of cystic fibrosis related pathogens by volatile organic compound analysis with secondary electrospray ionization mass spectrometry |
| topic | cystic fibrosis pathogen profiles secondary electrospray ionization high-resolution mass spectrometry recursive feature elimination putative compound identification |
| url | https://www.mdpi.com/2218-1989/11/11/773 |
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