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Scientific Articles - PTR-MS Bibliography

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Title [ Year(Asc)]
Filters: Author is Ron Wehrens  [Clear All Filters]
[Cappellin2012b] Cappellin, L., E. Aprea, P. Granitto, R. Wehrens, C. Soukoulis, R. Viola, T. D. Märk, F. Gasperi, and F. Biasioli, "Linking GC-MS and PTR-TOF-MS fingerprints of food samples", Chemometrics and Intelligent Laboratory Systems, vol. 118, pp. 301 - 307, 2012.
Recently the first applications in food science and technology of the newly available volatile organic compound (VOC) detection technique proton transfer reaction�mass spectrometry, coupled with a time of flight mass analyzer (PTR-TOF-MS), have been published. In comparison with standard techniques such as GC-MS, PTR-TOF-MS has the remarkable advantage of being extremely fast but has the drawback that compound identification is more challenging and often not possible without further information. In order to better exploit and understand the analytical information entangled in the PTR-TOF-MS fingerprint and to link it with SPME/GC-MS analyses we employed two multivariate calibration methods, \{PLS\} and the more recent LASSO. We show that, while in some cases it is sufficient to consider a single PTR-TOF-MS peak in order to predict the intensity of a SPME/GC-MS peak, in general a multivariate approach is needed. We compare the performances of \{PLS\} and \{LASSO\} in terms of prediction capabilities and interpretability of the model coefficients and conclude that \{LASSO\} is more suitable for this problem. As case study, we compared \{GC\} and PTR-MS data for different matrices, namely olive oil and grana cheese.

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Selected PTR-MS related Reviews

F. Biasioli, C. Yeretzian, F. Gasperi, T. D. Märk: PTR-MS monitoring of VOCs and BVOCs in food science and technology, Trends in Analytical Chemistry 30 (7) (2011).

J. de Gouw, C. Warneke, T. Karl, G. Eerdekens, C. van der Veen, R. Fall: Measurement of Volatile Organic Compounds in the Earth's Atmosphere using Proton-Transfer-Reaction Mass Spectrometry. Mass Spectrometry Reviews, 26 (2007), 223-257.

W. Lindinger, A. Hansel, A. Jordan: Proton-transfer-reaction mass spectrometry (PTR–MS): on-line monitoring of volatile organic compounds at pptv levels, Chem. Soc. Rev. 27 (1998), 347-375.


Lists with PTR-MS relevant publications of the University of Innsbruck can be found here: Atmospheric and indoor air chemistry, IMR, Environmental Physics and Nano-Bio-Physics


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