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Comprehensive evaluation of direct injection mass spectrometry for the quantitative profiling of volatiles in food samples

AuthorsLebrón-Aguilar, Rosa ; Soria, Ana C. ; Quintanilla-López, Jesús Eduardo
Issue Date2016
PublisherRoyal Society (Great Britain)
CitationPhilosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 374 (2016)
AbstractAlthough qualitative strategies based on direct injection mass spectrometry (DiMS) have recently emerged as an alternative for the rapid classification of food samples, the potential of these approaches in quantitative tasks has scarcely been addressed to date. In this paper, the applicability of different multivariate regression procedures to data collected by DiMS from simulated mixtures has been evaluated. The most relevant factors affecting quantitation, such as random noise, the number of calibration samples, type of validation, mixture complexity and similarity of mass spectra, were also considered and comprehensively discussed. Based on the conclusions drawn from simulated data, and as an example of application, experimental mass spectral fingerprints collected by direct thermal desorption coupled to mass spectrometry were used for the quantitation of major volatiles in Thymus zygis subsp. zygis chemotypes. The results obtained, validated with the direct thermal desorption coupled to gas chromatography-mass spectrometry method here used as a reference, show the potential of DiMS approaches for the fast and precise quantitative profiling of volatiles in foods.
Identifiersdoi: 10.1098/rsta.2015.0375
issn: 1364-503X
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