PTR-MS study of esters in water and water/ethanol solutions: Fragmentation patterns and partition coefficients

Aprea, Eugenio; Biasioli, Franco; Märk, T.D.; Gasperi, F.

doi:10.1016/j.ijms.2006.10.016

Cited by 114 publications

(95 citation statements)

References 33 publications

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“…In general, acetate esters show a common fragment at m/z = 61 while ethyl esters show a common fragment at m/z = 89. [40] We observe that even-chained fatty acid and esters are more intense than the oddchained ones. This is expected because the formation of fatty acids begins with acetyl-CoA and proceeds via the addition of C2 units.…”

Section: Ptr-tof-ms Spectra Of Cheese Samplesmentioning

confidence: 73%

PTR‐TOF‐MS and data‐mining methods for rapid characterisation of agro‐industrial samples: influence of milk storage conditions on the volatile compounds profile of Trentingrana cheese

et al. 2010

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Proton transfer reaction-mass spectrometry (PTR-MS), a direct injection mass spectrometric technique based on an efficient implementation of chemical ionisation, allows for fast and high-sensitivity monitoring of volatile organic compounds (VOCs). The first implementations of PTR-MS, based on quadrupole mass analyzers (PTR-Quad-MS), provided only the nominal mass of the ions measured and thus little chemical information. To partially overcome these limitations and improve the analytical capability of this technique, the coupling of proton transfer reaction ionisation with a time-of-flight mass analyser has been recently realised and commercialised (PTR-TOF-MS). Here we discuss the very first application of this new instrument to agro-industrial problems and dairy science in particular. As a case study, we show here that the rapid PTR-TOF-MS fingerprinting coupled with data-mining methods can quickly verify whether the storage condition of the milk affects the final quality of cheese and we provide relevant examples of better compound identification in comparison with the previous PTR-MS implementations. In particular, 'Trentingrana' cheese produced by four different procedures for milk storage are compared both in the case of winter and summer production. It is indeed possible to set classification models with low prediction errors and to identify the chemical formula of the ion peaks used for classification, providing evidence of the role that this novel spectrometric technique can play for fundamental and applied agro-industrial themes.

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Section: Ptr-tof-ms Spectra Of Cheese Samplesmentioning

confidence: 73%

PTR‐TOF‐MS and data‐mining methods for rapid characterisation of agro‐industrial samples: influence of milk storage conditions on the volatile compounds profile of Trentingrana cheese

et al. 2010

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“…Aznar et al 2 investigated the effects of ethanol (12%) on static volatile partitioning compared to water and found a decrease in volatile release due to an increase in solubility of the aroma compounds, reducing their concentration in the headspace by 4-42% 2 . Work by Aprea et al 1 also found headspace concentrations of volatiles were reduced when increasing amounts of ethanol (up to 20.9%) were added to the solution 1 . Other researchers have found less convincing results with no observed significant differences in activity coefficients of ethyl esters with increasing ethanol concentration (<17%) 4 .…”

Section: Headspace Sampling -Staticmentioning

confidence: 93%

Effects of Ethanol, Carbonation and Hop Acids on Volatile Delivery in a Model Beer System

Clark

Linforth

Bealin-Kelly

et al. 2011

Journal of the Institute of Brewing

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A model beer was created to investigate the effects of ethanol, carbonation and hop acids on volatile release (ethyl acetate, isoamyl alcohol and phenethyl alcohol) using both headspace analysis and in-nose measurement during consumption. None of the factors were found to impact on equilibrium headspace partitioning, however headspace sampling after short term decanting revealed minor and compound specific effects of each of the components. When measured in-vivo, hop acids had no significant effect on volatile delivery; however ethanol significantly increased the delivery of volatiles during consumption. This increase was sustained throughout the release profile. Carbonation was found to increase the release of ethyl acetate and isoamyl alcohol during the first release peak after swallowing, but had no significant effect on phenethyl alcohol. Furthermore, ethyl acetate was increased by carbonation in the second peak after swallowing, but this effect was not found to be persistent in subsequent peaks. These results indicate a trend between the compound's air-water partition coefficient and the effects of carbonation in-vivo. The effects of ethanol and carbonation seemed to be independent and therefore an additive effect is possible. This study highlights the difference between data collected by headspace and in-vivo means.

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“…To investigate whether different ethanol contents in the range of 10-15% (v/v) had any significant effect on the quantitative results of PTR-MS wine headspace analyses, a test wine was adjusted to different alcohol concentrations (10,11,12,13,14, and 15%, v/v) by adding either water (analytical/laboratory grade, Millipore) or ethanol (Ethanol absolute extra pure, Merck, Darmstadt, Germany) ( Table 1). The wine used for dilution was a Names of the farms where the grapes were grown; numbers in brackets indicate the altitude of the growing location in m above mean sea level; the farms "Moar", "Fragsburg" and "Hallhof" are located in the communality of Meran/Merano, whereas "Ölleiten" is situated in Kaltern/Caldaro, about 30 km south of Meran.…”

Section: Preparation Of Wines With Different Ethanol Concentrationsmentioning

confidence: 99%

“…In the presence of high levels of ethanol H 3 [11] which will subsequently react with other organic trace volatiles. For 21 simple esters these fragmentation patterns were studied in detail [12].…”

Section: Introductionmentioning

confidence: 99%

PTR-MS in enology: Advances in analytics and data analysis

Spitaler

Araghipour

Mikoviny

et al. 2007

International Journal of Mass Spectrometry

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PTR-MS study of esters in water and water/ethanol solutions: Fragmentation patterns and partition coefficients

Cited by 114 publications

References 33 publications

PTR‐TOF‐MS and data‐mining methods for rapid characterisation of agro‐industrial samples: influence of milk storage conditions on the volatile compounds profile of Trentingrana cheese

PTR‐TOF‐MS and data‐mining methods for rapid characterisation of agro‐industrial samples: influence of milk storage conditions on the volatile compounds profile of Trentingrana cheese

Effects of Ethanol, Carbonation and Hop Acids on Volatile Delivery in a Model Beer System

PTR-MS in enology: Advances in analytics and data analysis

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