Uncovering hidden compositional changes in breath profiles using untargeted chemometric workflows

This study describes the use of thermal desorption (TD) and GCxGC–TOF MS for exploratory profiling of biomarkers in breath, coupled with innovative data mining tools to uncover hidden compositional changes using automated untargeted workflows.

TD–GCxGC–TOF MS was used to capture nine comprehensive breath profiles from two groups of participants, with the goal of identifying compositional differences between the two groups. ChromCompare+, a powerful data mining and chemometrics platform, was used to automatically find significant differences between sample classes in the resulting complex datasets.

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