Differentiation of Cystic Fibrosis-Related Pathogens by Volatile Organic Compound Analysis with Secondary Electrospray Ionization Mass Spectrometry
Abstract
:1. Introduction
2. Results
2.1. Pathogen Separation and Predictive Analysis
2.2. Volatile Compounds Associated with Pathogen Strains
3. Discussion
4. Materials and Methods
4.1. Pathogen Strains and Sample Preparation
4.2. Continuous Headspace Analysis with SESI-HRMS
4.3. Data Preprocessing
4.4. Statistical Analysis
4.5. Putative Compound Identification with SESI-HRMS2
5. Conclusions
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
Abbreviations
ATCC | American Type Culture Collection |
BHI | Brain Heart Infusion |
CF | Cystic fibrosis |
CID | Collision-induced dissociation |
GC | Gas chromatography |
HCA | Hierarchical clustering analysis |
HMDB | Human Metabolome Database |
HRMS | High-resolution mass spectrometry |
KEGG | Kyoto Encyclopedia of Genes and Genome |
LC-MS/MS | Liquid chromatography–tandem mass spectrometry analysis |
LOOCV | leave-one-out cross-validation |
MS | Mass Spectrometry |
PC | Principal component |
PCA | Principal component analysis |
RFE | Recursive feature elimination |
SESI | Secondary electrospray ionization |
SESI-MS | Secondary electrospray ionization-mass spectrometry |
SESI-HRMS | Secondary electrospray ionization-high resolution mass spectrometry |
SVM | Support vector machine algorithm |
SVM-RFE | Recursive feature elimination with SVM |
VOC | Volatile organic compound |
TIC | Total ion chromatogram |
TOF | Time of flight |
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Kaeslin, J.; Micic, S.; Weber, R.; Müller, S.; Perkins, N.; Berger, C.; Zenobi, R.; Bruderer, T.; Moeller, A. Differentiation of Cystic Fibrosis-Related Pathogens by Volatile Organic Compound Analysis with Secondary Electrospray Ionization Mass Spectrometry. Metabolites 2021, 11, 773. https://doi.org/10.3390/metabo11110773
Kaeslin J, Micic S, Weber R, Müller S, Perkins N, Berger C, Zenobi R, Bruderer T, Moeller A. Differentiation of Cystic Fibrosis-Related Pathogens by Volatile Organic Compound Analysis with Secondary Electrospray Ionization Mass Spectrometry. Metabolites. 2021; 11(11):773. https://doi.org/10.3390/metabo11110773
Chicago/Turabian StyleKaeslin, Jérôme, Srdjan Micic, Ronja Weber, Simona Müller, Nathan Perkins, Christoph Berger, Renato Zenobi, Tobias Bruderer, and Alexander Moeller. 2021. "Differentiation of Cystic Fibrosis-Related Pathogens by Volatile Organic Compound Analysis with Secondary Electrospray Ionization Mass Spectrometry" Metabolites 11, no. 11: 773. https://doi.org/10.3390/metabo11110773