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Bioanalysis. 2012 Sep;4(18):2227-37. doi: 10.4155/bio.12.193.

A workflow for the metabolomic/metabonomic investigation of exhaled breath using thermal desorption GC-MS.

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  • 1Centre for Analytical Sciences, Department of Chemistry, Loughborough University, Leicestershire, LE11 3TU, UK.

Abstract

BACKGROUND:

Confounding factors in the analysis of human breath by thermal desorption GC-MS are reviewed, with special emphasis on the high water levels encountered in human breath samples.

RESULTS:

Multilinear regression optimization of breath sampling factors, along with the selection of ubiquitous sample components used as retention-time standards, enabled data registration based on retention indexing and mass spectral alignment. This was done on a component-by-component basis. The methodology developed reconciled participant safety, artefacts from accelerated hydrolysis of the stationary phase and the destructive nature of thermal desorption. Furthermore, using ubiquitous methylated cyclic-siloxanes in the thermal desorption-GC-MS chromatograms enabled secondary retention indexing for each chromatogram. This methodology enables the creation of a 'breath matrix' that is based on a combination of retention indexing and the mass spectral registration of isolated peaks.

CONCLUSION:

This approach facilitated more efficient data modeling and a case study from a 22-participant (10 male, 12 female) stress-intervention experiment. Principal component analysis of data registered by retention indexing did not classify successfully stressed from unstressed states. By contrast, adoption of a breath matrix approach enabled 95% separation.

PMID:
23046265
[PubMed - indexed for MEDLINE]
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