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Real-time Breath Analysis by Using Secondary Nanoelectrospray Ionization Coupled to High Resolution Mass Spectrometry
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Breath selection methods for compact mass spectrometry breath analysis.

Kerry Rosenthal1,2, Dorota M Ruszkiewicz3, Hayden Allen1

  • 1School of Sport, Exercise & Health Sciences, Loughborough University, Loughborough, United Kingdom.

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Optimizing data preprocessing for compact mass spectrometry (CMS) breath analysis improves diagnostic accuracy. This study demonstrates how specific breath selection methods enhance the reliability of detecting conditions from exhaled breath.

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Area of Science:

  • Analytical Chemistry
  • Biomedical Engineering
  • Clinical Diagnostics

Background:

  • Compact mass spectrometry (CMS) offers portable, non-invasive analysis of breath for clinical applications.
  • Breath analysis using CMS requires robust data preprocessing for accurate condition detection.

Purpose of the Study:

  • To optimize data preprocessing protocols for compact mass spectrometry (CMS) using three distinct breath sampling methods.
  • To establish a general framework for evaluating data processing methods in CMS breath analysis.

Main Methods:

  • Compared data preprocessing (breath selection) methods across three studies: peppermint washout, exercise, and single breath sampling.
  • Evaluated methods based on predictive performance and quantitative reliability of m/z bin intensity measurements.

Main Results:

  • The best breath selection method significantly improved predictive models for continuous breath sampling (e.g., Youden's index from 0.68-0.86 to 0.86-0.97).
  • Intensity measurement reliability also improved, with median RSD decreasing from 18% to 14% in the exercise study.
  • Single breath samples achieved perfect prediction (Youden's index 1.00-1.00), though method reliability was 38%.

Conclusions:

  • Breath selection methods critically impact CMS data reliability and sample distinguishability.
  • Appropriate data processing enhances data quality and results from CMS analysis.
  • The presented methods facilitate untargeted analysis of volatile organic compounds (VOCs) in breath using CMS.