Breath selection methods for compact mass spectrometry breath analysis.pdf (1.46 MB)
Breath selection methods for compact mass spectrometry breath analysis
journal contribution
posted on 2019-11-04, 09:48 authored by Kerry Rosenthal, Dorota RuszkiewiczDorota Ruszkiewicz, Hayden Allen, Martin Lindley, Matthew TurnerMatthew Turner, Eugenie HunsickerCompact mass spectrometry (CMS) is a versatile and transportable analytical instrument that has the potential to be used in clinical settings to quickly and non-invasively detect a wide range of relevant conditions from breath samples. The purpose of this study is to optimise data preprocessing protocols by three proposed methods of breath sampling, using the CMS. It also lays out a general framework for which data processing methods can be evaluated. METHODS: This paper considers data from three previous studies, each using a different breath sampling method. These include a peppermint washout study using continuous breath sampling with a purified air source, an exercise study using continuous breath sampling with an ambient air source, and a single breath sampling study with an ambient air source. For each dataset, different breath selection (data preprocessing) methods were compared and benchmarked according to predictive performance on a validation set and quantitative reliability of m/z bin intensity measurements. RESULTS: For both continuous methods, the best breath selection method improved the predictive model compared to no preselection, as measured by the 95% CI range for Youden's index, from 0.68-0.86 to 0.86-0.97 for the exercise study and 0.69-0.82 to 1.00-1.00 for the peppermint study. The reliability of intensity measurements for both datasets (as measured by median relative standard deviation (RSD)), was improved slightly by the best selection method compared to no preselection, from 18% to 14% for the exercise study and 7%-5% for the peppermint study. For the single breath samples, all the models resulted in perfect prediction, with a 95% CI range for Youden's index of 1.00-1.00. The reliability of the proposed method was 38%. CONCLUSION: The method of selecting exhaled breath from CMS data can affect the reliability of the measurement and the ability to distinguish between breath samples taken under different conditions. The application of appropriate data processing methods can improve the quality of the data and results obtained from CMS. The methods presented will enable untargeted analysis of breath VOCs using CMS to be performed.
History
School
- Sport, Exercise and Health Sciences
- Science
Department
- Chemistry
- Mathematical Sciences
Published in
Journal of Breath ResearchVolume
13Issue
4Publisher
IOP PublishingVersion
- AM (Accepted Manuscript)
Rights holder
© IOP publishingPublisher statement
This paper was accepted for publication in the journal Journal of Breath Research and the definitive published version is available at https://doi.org/10.1088/1752-7163/ab34d4Acceptance date
2019-07-22Publication date
2019-09-30Copyright date
2019ISSN
1752-7155eISSN
1752-7163Publisher version
Language
- en
Location
EnglandDepositor
Ms Kerry Rosenthal Deposit date: 1 November 2019Article number
046013Usage metrics
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