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On-line analysis of coffee roasting was performed using ion mobility spectrometry–mass spectrometry (IMS–MS) with corona discharge ionization. This is the first time that formation of volatile organic compounds (VOCs) during coffee roasting was monitored not only in positive but also in negative ion mode, and not only with mass spectrometry, but also with ion mobility spectrometry. The temporal evolution of more than 150 VOCs was monitored during the roasting of Brazilian Coffea arabica. Mass-selective ion mobility spectrometry allowed a separation of isobaric and isomeric compounds. In positive ion mode, isomers of alkyl pyrazines were found to exhibit distinct time-intensity profiles during roasting, providing a unique insight into the complex chemistry of this important class of aroma active compounds. Negative ion mode gave access to species poorly detectable by other on-line methods, such as acids. In this study, the release of fatty acids during coffee roasting was investigated in detail. These increase early on in the roasting process followed by a decrease at the same time as other VOCs start to be formed.

The hot-water extraction process used to make an espresso coffee is affected by a large number of factors. A proper understanding of how these factors impact the profile of the final cup is important to the quality of an espresso coffee. This work examines the effect of water temperature and pressure on the extraction kinetics of volatile organic compounds (VOCs) in coffee. This was achieved by on-line monitoring of the volatiles directly from the coffee flow, using proton-transfer-reaction time-of-flight mass-spectrometry (PTR-ToF-MS). Using hierarchical cluster analysis (HCA), tentatively identified compounds were grouped into 5 families according to their time–intensity profiles. VOCs grouped into each family had similar physicochemical properties while polarity was found to be one of the main forces driving VOC extraction kinetics. The effect of pressure was studied by extracting espresso coffees at 7, 9 and 11 bar. A pressure of 11 bar resulted in an increased extraction of volatiles over the entire extraction time (25 s). To study the effect of temperature, espresso coffees were extracted at 82, 92 and 96 °C. An increase in temperature produced a significant increase in the extraction of VOCs, especially during the last part of the extraction. The effect of temperature on extractability was more pronounced for the less polar compounds.

Liquid–air partition coefficients (Henry's law constants, HLCs) of eight flavour compounds (volatile organic compounds, VOCs) were determined in water, over a temperature range of 4 °C to 85 °C. The HLCs were derived by using nitrogen to strip a dilute solution of a VOC and then determining the decrease in concentration of the VOC in real-time in the stripped gas using proton-transfer-reaction time-of-flight mass-spectrometry (PTR-ToF-MS). This approach provided HLCs of improved accuracy (small 95% standard deviation) over a large temperature range, especially for low volatility VOCs (HLC > 2 mol/(m 3 Pa)). The outstanding features of this approach are: (i) it is applicable for VOCs over a large range of volatility; (ii) it can be used over a wide temperature range (4 °C to 85 °C); (iii) it is automated (high-throughput); (iv) it does not require calibration or knowledge of the initial concentration of the analyte; and (v) the experimental temperature can be controlled very precisely (Δ T better than ±0.1 °C). The eight flavour compounds analysed in water were: (E)-β-damascenone, 2,3-butanedione, 2-ethyl-3,5-dimethylpyrazine, 2-methylfuran, 3-methylbutanal, acetaldehyde, ethyl-3-methyl butanoate and guaiacol. Based on the measured HLCs at five fixed temperatures (4 °C, 25 °C, 45 °C, 65 °C and 85 °C), accurate non-linear analytical expressions for the temperature dependence of HLCs were derived, which were then used to calculate thermodynamic constants.

Coffees from different origins were roasted to different roast degrees and along varying time temperature roasting profiles. The formation of volatile organic compounds (VOCs) during roasting was analyzed on-line by proton-transfer-reaction time-of-flight mass-spectrometry (PTR-ToF-MS). Coffee samples were Coffea arabica from Colombia, Guatemala (Antigua La Ceiba), Ethiopia (Yirga Cheffe, Djimmah) and Coffea canephora var. robusta from Indonesia (Malangsari). The roasting profiles ranged from high temperature short time (HTST) to low temperature long time (LTLT) roasting, and from medium to dark roast degree. The release dynamics of the on-line monitored VOCs differed for the different coffees and showed a strong modulation with the time–temperature roasting profile. While for Guatemalan coffee the formation of VOCs started relatively early in the roasting process, the VOC formation started much later in the case of Yirga Cheffe and Malangsari. Off-line analysis of the coffee brew augmented the measurements. These included headspace solid phase micro extraction gas chromatography mass spectrometry (HS SPME GC/MS), content of total solids, chlorogenic acids, caffeine, total polyphenols (Folin Ciocalteu), organic acids (ion chromatography), titratable acidity and pH. Some general trends, irrespective of the coffee origin, were observed, such as an increase in pH when going from an HTST to an LTLT profile or from a medium to dark roast degree. Furthermore, a decrease of total headspace intensity was observed from an HTST to an LTLT roasting profile. In general, the changes of the time temperature roasting profiles and/or the roast degree influenced the intensity of the respective coffee constituents as well as their relative composition differently for different coffee origins.

We report on the in vivo breath-by-breath analysis of volatiles released in the mouth during eating of ripe and unripe banana. The air exhaled through the nose, nosespace (NS), is directly introduced into a proton transfer reaction mass spectrometer and the time-intensity profiles of a series of volatiles are monitored on-line. These include isopentyl and isobutyl acetate, two characteristic odour compounds of ripe banana, and 2E-hexenal and hexanal, compounds typical of unripe banana. Comparing the NS with the headspace (HS) profile, two differences are outlined. First, NS concentrations of some compounds are increased, compared to the HS, while others are decreased. This indicates that the in-mouth situation has characteristics of its own—mastication, mixing/dilution with saliva, temperature and pH—which modify the aroma relative to an HS aroma. Second, we discuss the temporal evolution of the NS. While 2E-hexenal and hexanal steadily increase in the NS during mastication of unripe banana, no such evolution is observed in volatile organic compounds (VOCs) while eating ripe banana. Furthermore, ripe banana shows high VOC concentrations in the swallow breath in contrast to unripe banana.