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BreathXplorer: Processing Online Breathomics Data Generated from Direct Analysis Using High-Resolution Mass

Yukai Wang1, Zhifeng Tang2, Tingting Zhao1

  • 1Department of Chemistry, Faculty of Science, University of British Columbia, Vancouver Campus, 2036 Main Mall, Vancouver V6T 1Z1, BC, Canada.

Journal of the American Society for Mass Spectrometry
|July 25, 2024
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BreathXplorer is a new Python package for processing real-time exhaled breath data from high-resolution mass spectrometry (HRMS). This tool accurately identifies breath features and aids in exercise breathomics research.

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Area of Science:

  • Analytical Chemistry
  • Metabolomics
  • Bioinformatics

Background:

  • Real-time nontargeted breath analysis using high-resolution mass spectrometry (HRMS) offers comprehensive metabolic profiling.
  • Complex, non-Gaussian signal shapes in HRMS breath data present significant data processing challenges.

Purpose of the Study:

  • To develop an open-source Python package, BreathXplorer, for efficient processing of real-time exhaled breath data.
  • To address the challenges of analyzing complex metabolic signals from techniques like secondary electrospray ionization high-resolution mass spectrometry (SESI-HRMS).

Main Methods:

  • BreathXplorer utilizes modules for exhalation detection (topological algorithm or Gaussian mixture model), metabolic feature clustering (DBSCAN), and feature extraction (RSD filter).
  • Includes functions for feature alignment across samples and MS/MS spectra association for compound annotation.

Main Results:

  • BreathXplorer accurately identifies exhalation start/end points (100% accuracy) and provides precise quantitative measurements of breath features.
  • Demonstrated utility in a proof-of-concept exercise breathomics study, identifying exercise-pertinent metabolites.

Conclusions:

  • BreathXplorer is a powerful, user-friendly tool for processing HRMS breathomics data.
  • Facilitates advanced analysis of exhaled breath metabolites for various research applications.