On Quantitative Determination of Volatile Organic Compound Concentrations Using Proton Transfer Reaction Time-of-Flight Mass Spectrometry

Cappellin, Luca; Karl, T.; Probst, Michael; Ismailova, O. B.; Winkler, Paul M.; Soukoulis, Christos; Aprea, Eugenio; Märk, T.D.; Gasperi, F.; Biasioli, Franco

doi:10.1021/es203985t

Cited by 286 publications

(280 citation statements)

References 43 publications

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“…Although less accurate (±10 %), PTR-ToF-MS formaldehyde data were used instead of DF-GAS observations because of a higher data density in the plume. Instrumental response factors to furan, methylglyoxal, and 2-furfural were calculated from ion-molecule collision theory (Cappellin et al, 2012). The estimated measurement accuracy for these species is ±25 %.…”

Section: Analytical Instrumentationmentioning

confidence: 99%

In situ measurements and modeling of reactive trace gases in a small biomass burning plume

et al. 2016

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Abstract. An instrumented NASA P-3B aircraft was used for airborne sampling of trace gases in a plume that had emanated from a small forest understory fire in Georgia, USA. The plume was sampled at its origin to derive emission factors and followed ∼ 13.6 km downwind to observe chemical changes during the first hour of atmospheric aging. The P-3B payload included a proton-transfer-reaction timeof-flight mass spectrometer (PTR-ToF-MS), which measured non-methane organic gases (NMOGs) at unprecedented spatiotemporal resolution (10 m spatial / 0.1 s temporal). Quantitative emission data are reported for CO 2 , CO, NO, NO 2 , HONO, NH 3 , and 16 NMOGs (formaldehyde, methanol, acetonitrile, propene, acetaldehyde, formic acid, acetone plus its isomer propanal, acetic acid plus its isomer glycolaldehyde, furan, isoprene plus isomeric pentadienes and cyclopentene, methyl vinyl ketone plus its isomers crotonaldehyde and methacrolein, methylglyoxal, hydroxy acetone plus its isomers methyl acetate and propionic acid, benzene, 2,3-butanedione, and 2-furfural) with molar emission ratios relative to CO larger than 1 ppbV ppmV −1 . Formaldehyde, acetaldehyde, 2-furfural, and methanol dominated NMOG emissions. No NMOGs with more than 10 carbon atoms were observed at mixing ratios larger than 50 pptV ppmV −1 CO. Downwind plume chemistry was investigated using the observations and a 0-D photochemical box model simulation. The model was run on a nearly explicit chemical mechanism (MCM v3.3) and initialized with measured emission data. Ozone formation during the first hour of atmospheric aging was well captured by the model, with carbonyls (formaldehyde, acetaldehyde, 2,3-butanedione, methylglyoxal, 2-furfural) in addition to CO and CH 4 being the main drivers of peroxy radical chemistry. The model also accurately reproduced the sequestration of NO x into peroxyacetyl nitrate (PAN) and the OH-initiated degradation of furan and 2-furfural at an average OH concentration of 7.45 ± 1.07 × 10 6 cm −3 in the plume. Formaldehyde, acetone/propanal, acetic acid/glycolaldehyde, and maleic acid/maleic anhydride (tentatively identified) were found to be the main NMOGs to increase during 1 h of atmospheric plume processing, with the model being unable to capture the observed increase. A mass balance analysis suggests that about 50 % of the aerosol mass formed in the downwind plume is organic in nature.

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Section: Analytical Instrumentationmentioning

confidence: 99%

In situ measurements and modeling of reactive trace gases in a small biomass burning plume

et al. 2016

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“…VOC concentrations were calculated according to Cappellin et al 33 It should be noted that uncertainties of up to ±30% may arise for VOC concentrations from systematic errors, since mostly calculated values for the collision rate constants were used. Fluxes for VOCs were calculated 25 according to Ciuraru et al 2 …”

Section: Ptr-tof-msmentioning

confidence: 99%

“…Air was sampled at a constant flow of 100 ml·min -1 20 at an inlet temperature of 60°C. Typically, a drift voltage of 600 V, a drift temperature of 60 °C and a drift pressure of 2.25 mbar were used, resulting in an E/N-ratio of about 135 Td (1 Td = 10 -17 cm 2 V -1 ).VOC concentrations were calculated according to Cappellin et al 33 It should be noted that uncertainties of up to ±30% may arise for VOC concentrations from systematic errors, since mostly calculated values for the collision rate constants were used. Fluxes for VOCs were calculated 25 according to Ciuraru et al 2…”

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confidence: 99%

Interfacial photochemistry of biogenic surfactants: a major source of abiotic volatile organic compounds

et al. 2017

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15Films of biogenic compounds exposed to the atmosphere are ubiquitously found on surfaces of cloud droplets, aerosol particles, buildings, plants, soils, and the ocean. These air/water interfaces host countless amphiphilic compounds concentrated there with respect to bulk water, leading to a unique chemical environment. Here, photochemical processes at the air/water interface of biofilmcontaining solutions were studied, demonstrating abiotic VOC production from authentic biogenic 20 surfactants under ambient conditions. Using a combination of online-APCI-HRMS and PTR-ToF-MS, unsaturated and functionalized VOCs were identified and quantified, giving emission fluxes comparable to previous field and laboratory observations. Interestingly, VOC fluxes increased with the decay of microbial cells in the samples, indicating that cell lysis due to cell death was the main source for surfactants, and VOC production. In particular, irradiation of samples containing solely 25 biofilm cells without matrix components exhibited the strongest VOC production upon irradiation. In agreement with previous studies, LC-MS measurements of the liquid phase suggested the presence of fatty acids and known photosensitizers, possibly inducing the observed VOC production via peroxy-radical chemistry. Up to now such VOC emissions were directly accounted to high biological activity in surface waters. However, the obtained results suggest that abiotic photochemistry can 30 lead to similar emissions into the atmosphere, especially in less biologically-active regions.Furthermore, chamber experiments suggested that oxidation (O 3 /OH-radicals) of the photochemically-produced VOCs leads to aerosol formation and growth, possibly affecting 2 atmospheric chemistry and climate-related processes, such as cloud formation or the Earth's radiation budget. 3 IntroductionAir/water interfaces are omnipresent in the ambient atmosphere, reaching from the nm-scale for single aerosol particles to the surface of the ocean, which covers more than 70% of the Earth's surface. In the past, it was shown that unique photochemical reactions with significant implications for atmospheric processes can occur at such interfaces, leading to the formation of volatile organic 5 compounds (VOCs) 1-5 and secondary organic aerosols, 6 or acting as sinks for reactive species, such as NO 2 or ozone. [7][8][9][10] This interfacial photochemistry is exclusively due to the presence of surfactants which tend to concentrate in surface layers with respect to the underlying bulk water. Additionally, such surfactants also increase the propensity of less surface-active compounds to enrich there as well, creating a unique chemical environment, affecting not only chemistry but also trace-gas 10 exchange. 5,[10][11][12][13][14][15][16] A major source of biogenic surfactants in the ambient environment are so-called biofilms, loosely defined as a population of microorganisms (i.e., fungi, algae, archaea) that accumulate at an interface. In addition, such microorganisms can also form cel...

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“…The limit of quantification for the spectra was set at ten standard deviations of the background noise registered for a blank sample (Franke and Beauchamp 2017). Proton transfer reaction rate constants used for quantitative analysis were based on the literature (Guthrie 1998;Zhao and Zhang 2004;Cappellin et al 2012). When no data was available a rate of 2.0 × 10 −9 cm 3 s −1 was used.…”

Section: Ptr-ms Analysismentioning

confidence: 99%

Rapid Evaluation of Poultry Meat Shelf Life Using PTR-MS

et al. 2018

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The use of proton transfer reaction mass spectrometry (PTR-MS) for freshness classification of chicken and turkey meat samples was investigated. A number of volatile organic compounds (VOCs) were selected based on the correlation (> 95%) of their concentration during storage at 4°C over a period of 5 days with the results of the microbial analysis. In order to verify if the selected compounds are not sample-specific, a number of samples sourced from various retailers were classified using the concentration of these compounds in the samples' volatile fraction as input variables. The classification was performed using the support vector machines (SVM) supervised pattern recognition algorithm. It was concluded that it is possible to evaluate the shelf life of meat samples obtained from the same source based on the results of a prior analysis. The PTR-MS fingerprint approach might supplement the currently used methods of shelf life evaluation of poultry due to the short time and nondestructive nature of measurement and ease of quantitative analysis.

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On Quantitative Determination of Volatile Organic Compound Concentrations Using Proton Transfer Reaction Time-of-Flight Mass Spectrometry

Cited by 286 publications

References 43 publications

In situ measurements and modeling of reactive trace gases in a small biomass burning plume

In situ measurements and modeling of reactive trace gases in a small biomass burning plume

Interfacial photochemistry of biogenic surfactants: a major source of abiotic volatile organic compounds

Rapid Evaluation of Poultry Meat Shelf Life Using PTR-MS

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