Breath Metabolomics

Summary

Motivation

In this project, I contributed to developing and standardising a platform for real-time breath analysis using Secondary Electrospray Ionization coupled with high-resolution mass spectrometry (SESI-HRMS). The goal was to make breath signatures reliable, reproducible, and clinically interpretable – a critical foundation for future applications in diagnostics and personalised medicine.

My contribution

I was responsible for the core analytical and data-processing components:

• Building the SESI-HRMS data pipeline, including preprocessing, signal normalisation, and alignment with respiratory parameters (CO₂, flow rate, exhaled volume)
• Analysing reproducibility and variability across and within subjects, including CV calculations and temporal stability assessments
• Identifying systematic patterns in the concentration profiles of volatile compounds, particularly across different aldehyde classes
• Providing methodological recommendations for standardised sampling procedures (e.g., excluding the first exhalations) to enable cross-subject and cross-centre comparability

Outcome

The project demonstrated that SESI-HRMS can provide highly stable real-time breath measurements and that individuals have characteristic, quantifiable breath signatures. The resulting recommendations form a crucial step toward standardised breath analysis, enabling future clinical applications from metabolic monitoring to non-invasive diagnostics.

This work illustrates how advanced analytical chemistry, data engineering, and statistical modelling can be combined into a clinically robust measurement approach.