Zeitschriftenartikel: „PTR-TOF“

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Warneke, C., P. Veres, S. M. Murphy, J. Soltis, R. A. Field, M. G. Graus, A. Koss et al. „PTR-QMS versus PTR-TOF comparison in a region with oil and natural gas extraction industry in the Uintah Basin in 2013“. Atmospheric Measurement Techniques 8, Nr. 1 (26.01.2015): 411–20. http://dx.doi.org/10.5194/amt-8-411-2015.

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Abstract. Here we compare volatile organic compound (VOC) measurements using a standard proton-transfer-reaction quadrupole mass spectrometer (PTR-QMS) with a new proton-transfer-reaction time of flight mass spectrometer (PTR-TOF) during the Uintah Basin Winter Ozone Study 2013 (UBWOS2013) field experiment in an oil and gas field in the Uintah Basin, Utah. The PTR-QMS uses a quadrupole, which is a mass filter that lets one mass to charge ratio pass at a time, whereas the PTR-TOF uses a time of flight mass spectrometer, which takes full mass spectra with typical 0.1 s–1 min integrated acquisition times. The sensitivity of the PTR-QMS in units of counts per ppbv (parts per billion by volume) is about a factor of 10–35 times larger than the PTR-TOF, when only one VOC is measured. The sensitivity of the PTR-TOF is mass dependent because of the mass discrimination caused by the sampling duty cycle in the orthogonal-acceleration region of the TOF. For example, the PTR-QMS on mass 33 (methanol) is 35 times more sensitive than the PTR-TOF and for masses above 120 amu less than 10 times more. If more than 10–35 compounds are measured with PTR-QMS, the sampling time per ion decreases and the PTR-TOF has higher signals per unit measuring time for most masses. For UBWOS2013 the PTR-QMS measured 34 masses in 37 s and on that timescale the PTR-TOF is more sensitive for all masses. The high mass resolution of the TOF allows for the measurements of compounds that cannot be separately detected with the PTR-QMS, such as oxidation products from alkanes and cycloalkanes emitted by oil and gas extraction. PTR-TOF masses do not have to be preselected, allowing for identification of unanticipated compounds. The measured mixing ratios of the two instruments agreed very well (R2 ≥ 0.92 and within 20%) for all compounds and masses monitored with the PTR-QMS.

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Warneke, C., P. R. Veres, S. M. Murphy, J. Soltis, R. A. Field, M. G. Graus, A. Koss et al. „PTR-QMS vs. PTR-TOF comparison in a region with oil and natural gas extraction industry in the Uintah Basin in 2013“. Atmospheric Measurement Techniques Discussions 7, Nr. 7 (03.07.2014): 6565–93. http://dx.doi.org/10.5194/amtd-7-6565-2014.

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Abstract. Here we compare volatile organic compound (VOC) measurements using a standard Proton-Transfer-Reaction Quadrupole Mass Spectrometer (PTR-QMS) with a new Proton-Transfer-Reaction Time Of Flight Mass Spectrometer (PTR-TOF) during the Uintah Basin Winter Ozone Study 2013 (UBWOS2013) field experiment in an oil and gas field in the Uintah Basin, Utah. The PTR-QMS uses a quadrupole, which is a mass filter that lets one mass pass at a time, whereas the PTR-TOF uses a Time Of Flight mass spectrometer, which takes full mass spectra with typical 0.1 s to 1 min integrated acquisition times. The sensitivity of the PTR-QMS in units of counts per ppbv is about a factor of 10–35 times larger than the PTR-TOF, when only one VOC is measured. The sensitivity of the PTR-TOF is mass dependent because of the mass discrimination caused by the sampling duty cycle in the orthogonal-acceleration region of the TOF. For example, the PTR-QMS on mass 33 (methanol) is 35 times more sensitive than the PTR-TOF and for masses above 120 amu less than 10 times more. If more than 10–35 compounds are measured with PTR-QMS, the sampling time per ion decreases and the PTR-TOF has higher signals per unit measuring time for most masses. For UBWOS2013 the PTR-QMS measured 34 masses in 37 s and on that time-scale the PTR-TOF is more sensitive for all masses. The high mass resolution of the TOF allows for the measurements of compounds that cannot be separately detected with the PTR-QMS, such as oxidation products from alkanes and cycloalkanes emitted by oil and gas extraction. PTR-TOF masses do not have to be pre-selected allowing for identification of unanticipated compounds. The measured mixing ratios of the two instruments agreed very well (R2 ≥ 0.92 and within 20%) for all compounds and masses monitored with the PTR-QMS.

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Müller, M., M. Graus, T. M. Ruuskanen, R. Schnitzhofer, I. Bamberger, L. Kaser, T. Titzmann et al. „First eddy covariance flux measurements by PTR-TOF“. Atmospheric Measurement Techniques 3, Nr. 2 (25.03.2010): 387–95. http://dx.doi.org/10.5194/amt-3-387-2010.

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Abstract. The recently developed PTR-TOF instrument was evaluated to measure methanol fluxes emitted from grass land using the eddy covariance method. The high time resolution of the PTR-TOF allowed storing full mass spectra up to m/z 315 with a frequency of 10 Hz. Three isobaric ions were found at a nominal mass of m/z 33 due to the high mass resolving power of the PTR-TOF. Only one of the three peaks contributed to eddy covariance fluxes. The exact mass of this peak agrees well with the exact mass of protonated methanol (m/z 33.0335). The eddy covariance methanol fluxes measured with PTR-TOF were compared to virtual disjunct eddy covariance methanol fluxes simultaneously measured with a conventional PTR-MS. The methanol fluxes from both instruments show excellent agreement.

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Müller, M., M. Graus, T. M. Ruuskanen, R. Schnitzhofer, I. Bamberger, L. Kaser, T. Titzmann et al. „First eddy covariance flux measurements by PTR-TOF“. Atmospheric Measurement Techniques Discussions 2, Nr. 6 (14.12.2009): 3265–90. http://dx.doi.org/10.5194/amtd-2-3265-2009.

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Abstract. The recently developed PTR-TOF instrument was evaluated to measure methanol fluxes emitted from grass land using the eddy covariance method. The high time resolution of the PTR-TOF allowed storing full mass spectra up to m/z 315 with a frequency of 10 Hz. Three isobaric ions were found at a nominal mass of m/z 33 due to the high mass resolving power of the PTR-TOF. Only one of the three peaks contributed to eddy covariance fluxes. The exact mass of this peak agrees well with the exact mass of protonated methanol (m/z 33.0335). The eddy covariance methanol fluxes measured with PTR-TOF were compared to virtual disjunct eddy covariance methanol fluxes simultaneously measured with a conventional PTR-MS. The methanol fluxes from both instruments show excellent agreement.

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Timkovsky, J., A. W. H. Chan, T. Dorst, A. H. Goldstein, B. Oyama und R. Holzinger. „Organic aerosol composition measurements with advanced offline and in-situ techniques during the CalNex campaign“. Atmospheric Measurement Techniques Discussions 7, Nr. 12 (12.12.2014): 12449–80. http://dx.doi.org/10.5194/amtd-7-12449-2014.

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Abstract. Our understanding of formation processes, physical properties and climate/health effects of organic aerosols is still limited in part due to limited knowledge of organic aerosol composition. We present speciated measurements of organic aerosol composition by two methods: in-situ thermal-desorption proton-transfer-reaction mass spectrometry (TD-PTR-MS) and offline two-dimensional gas chromatography with a time-of-flight mass spectrometer (GC×GC/TOF-MS). 153 compounds were identified using the GC×GC/TOF-MS, 123 of which were matched with 64 ions observed by the TD-PTR-MS. A reasonable overall correlation of 0.67 (r2) was found between the total matched TD-PTR-MS signal (sum of 64 ions) and the total matched GC×GC/TOF-MS signal (sum of 123 compounds). A reasonable quantitative agreement between the two methods was observed for most individual compounds with concentrations which were detected at levels above 2 ng m−3 using the GC×GC/TOF-MS. The analysis of monocarboxylic acids standards with TD-PTR-MS showed that alkanoic acids with molecular masses below 290 amu are detected well (recovery fractions above 60%). However, the concentrations of these acids were consistently higher on quartz filters (quantified offline by GC×GC/TOF-MS) than those suggested by in-situ TD-PTR-MS measurements, which is consistent with the semivolatile nature of the acids and corresponding positive filter sampling artifacts.

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Timkovsky, J., A. W. H. Chan, T. Dorst, A. H. Goldstein, B. Oyama und R. Holzinger. „Comparison of advanced offline and in situ techniques of organic aerosol composition measurement during the CalNex campaign“. Atmospheric Measurement Techniques 8, Nr. 12 (10.12.2015): 5177–87. http://dx.doi.org/10.5194/amt-8-5177-2015.

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Abstract. Our understanding of formation processes, physical properties, and climate/health effects of organic aerosols is still limited in part due to limited knowledge of organic aerosol composition. We present speciated measurements of organic aerosol composition by two methods: in situ thermal-desorption proton-transfer-reaction mass spectrometry (TD-PTR-MS) and offline two-dimensional gas chromatography with a time-of-flight mass spectrometer (GC × GC/TOF-MS). Using the GC × GC/TOF-MS 153 compounds were identified, 123 of which were matched with 64 ions observed by the TD-PTR-MS. A reasonable overall correlation of 0.67 (r2) was found between the total matched TD-PTR-MS signal (sum of 64 ions) and the total matched GC × GC/TOF-MS signal (sum of 123 compounds) for the Los Angeles area. A reasonable quantitative agreement between the two methods was observed for most individual compounds with concentrations which were detected at levels above 2 ng m−3 using the GC × GC/TOF-MS. The analysis of monocarboxylic acids standards with TD-PTR-MS showed that alkanoic acids with molecular masses below 290 amu are detected well (recovery fractions above 60 %). However, the concentrations of these acids were consistently higher on quartz filters (quantified offline by GC × GC/TOF-MS) than those suggested by in situ TD-PTR-MS measurements, which is consistent with the semivolatile nature of the acids and corresponding positive filter sampling artifacts.

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Park, J. H., A. H. Goldstein, J. Timkovsky, S. Fares, R. Weber, J. Karlik und R. Holzinger. „Eddy covariance emission and deposition flux measurements using proton transfer reaction – time of flight – mass spectrometry (PTR-TOF-MS): comparison with PTR-MS measured vertical gradients and fluxes“. Atmospheric Chemistry and Physics 13, Nr. 3 (06.02.2013): 1439–56. http://dx.doi.org/10.5194/acp-13-1439-2013.

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Abstract. During summer 2010, a proton transfer reaction – time of flight – mass spectrometer (PTR-TOF-MS) and a quadrupole proton transfer reaction mass spectrometer (PTR-MS) were deployed simultaneously for one month in an orange orchard in the Central Valley of California to collect continuous data suitable for eddy covariance (EC) flux calculations. The high time resolution (5 Hz) and high mass resolution (up to 5000 m/Δm) data from the PTR-TOF-MS provided the basis for calculating the concentration and flux for a wide range of volatile organic compounds (VOC). Throughout the campaign, 664 mass peaks were detected in mass-to-charge ratios between 10 and 1278. Here we present PTR-TOF-MS EC fluxes of the 27 ion species for which the vertical gradient was simultaneously measured by PTR-MS. These EC flux data were validated through spectral analysis (i.e., co-spectrum, normalized co-spectrum, and ogive). Based on inter-comparison of the two PTR instruments, no significant instrumental biases were found in either mixing ratios or fluxes, and the data showed agreement within 5% on average for methanol and acetone. For the measured biogenic volatile organic compounds (BVOC), the EC fluxes from PTR-TOF-MS were in agreement with the qualitatively inferred flux directions from vertical gradient measurements by PTR-MS. For the 27 selected ion species reported here, the PTR-TOF-MS measured total (24 h) mean net flux of 299 μg C m−2 h−1. The dominant BVOC emissions from this site were monoterpenes (m/z 81.070 + m/z 137.131 + m/z 95.086, 34%, 102 μg C m−2 h−1) and methanol (m/z 33.032, 18%, 72 μg C m−2 h−1). The next largest fluxes were detected at the following masses (attribution in parenthesis): m/z 59.048 (mostly acetone, 12.2%, 36.5 μg C m−2 h−1), m/z 61.027 (mostly acetic acid, 11.9%, 35.7 μg C m−2 h−1), m/z 93.069 (para-cymene + toluene, 4.1%, 12.2 μg C m−2 h−1), m/z 45.033 (acetaldehyde, 3.8%, 11.5 μg C m−2 h−1), m/z 71.048 (methylvinylketone + methacrolein, 2.4%, 7.1 μg C m−2 h−1), and m/z 69.071 (isoprene + 2-methyl-3-butene-2-ol, 1.8%, 5.3 μg C m−2 h−1). Low levels of emission and/or deposition (<1.6% for each, 5.8% in total flux) were observed for the additional reported masses. Overall, our results show that EC flux measurements using PTR-TOF-MS is a powerful new tool for characterizing the biosphere-atmosphere exchange including both emission and deposition for a large range of BVOC and their oxidation products.

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Herbig, Jens, Markus Müller, Simon Schallhart, Thorsten Titzmann, Martin Graus und Armin Hansel. „On-line breath analysis with PTR-TOF“. Journal of Breath Research 3, Nr. 2 (01.06.2009): 027004. http://dx.doi.org/10.1088/1752-7155/3/2/027004.

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9

Park, J. H., A. H. Goldstein, J. Timkovsky, S. Fares, R. Weber, J. Karlik und R. Holzinger. „Eddy covariance emission and deposition flux measurements using proton transfer reaction-time of flight-mass spectrometry (PTR-TOF-MS): comparison with PTR-MS measured vertical gradients and fluxes“. Atmospheric Chemistry and Physics Discussions 12, Nr. 8 (15.08.2012): 20435–82. http://dx.doi.org/10.5194/acpd-12-20435-2012.

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Abstract. During summer 2010, a proton transfer reaction-time of flight-mass spectrometer (PTR-TOF-MS) and a standard proton transfer reaction mass spectrometer (PTR-MS) were deployed simultaneously for one month in an orange orchard in the Central Valley of California to collect continuous data suitable for eddy covariance (EC) flux calculations. The high time resolution (5 Hz) and high mass resolution (up to 5000 m Δ m−1) data from the PTR-TOF-MS provided the basis for calculating the concentration and flux for a wide range of volatile organic compounds (VOC). Throughout the campaign, 664 mass peaks were detected in mass-to-charge ratios between 10 and 1278. Here we present PTR-TOF-MS EC fluxes of the 27 ion species for which the vertical gradient was simultaneously measured by PTR-MS. These EC flux data were validated through spectral analysis (i.e. co-spectrum, normalized co-spectrum, and ogive). Based on inter-comparison of the two PTR instruments, no significant instrumental biases were found in either mixing ratios or fluxes, and the data showed agreement within 5% on average for methanol and acetone. For the measured biogenic volatile organic compounds (BVOC), the EC fluxes from PTR-TOF-MS were in agreement with the qualitatively inferred flux directions from vertical gradient measurements by PTR-MS. For the 27 selected ion species reported here, the PTR-TOF-MS measured total (24 h) mean net flux of 299 μg C m−2 h−1. The dominant BVOC emissions from this site were monoterpenes (m/z 81.070 + m/z 137.131 + m/z 95.086, 34%, 102 μg C m−2 h−1) and methanol (m/z 33.032, 18%, 72 μg C m−2 h−1). The next largest fluxes were detected at the following masses (attribution in parenthesis): m/z 59.048 (mostly acetone, 12.2%, 36.5 μg C m−2 h−1), m/z 61.027 (mostly acetic acid, 11.9%, 35.7 μg C m−2 h−1), m/z 93.069 (para-cymene + toluene, 4.1%, 12.2 μg C m−2 h−1), m/z 45.033 (acetaldehyde, 3.8%, 11.5 μg C m−2 h−1), m/z 71.048 (methylvinylketone + methacrolein, 2.4%, 7.1 μg C m−2 h−1), and m/z 69.071 (isoprene + 2-methyl-3-butene-2-ol, 1.8%, 5.3 μg C m−2 h−1). Low levels of emission and/or deposition (<1.6% for each, 5.8% in total flux) were observed for the additional reported masses. Overall, our results show that EC flux measurements using PTR-TOF-MS is a powerful new tool for characterizing the biosphere-atmosphere exchange including both emission and deposition for a large range of BVOC and their oxidation products.

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Wu, Caihong, Chaomin Wang, Sihang Wang, Wenjie Wang, Bin Yuan, Jipeng Qi, Baolin Wang et al. „Measurement report: Important contributions of oxygenated compounds to emissions and chemistry of volatile organic compounds in urban air“. Atmospheric Chemistry and Physics 20, Nr. 23 (02.12.2020): 14769–85. http://dx.doi.org/10.5194/acp-20-14769-2020.

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Abstract. Volatile organic compounds (VOCs) play important roles in the tropospheric atmosphere. In this study, VOCs were measured at an urban site in Guangzhou, one of the megacities in the Pearl River Delta (PRD), using a gas chromatograph–mass spectrometer/flame ionization detection (GC–MS/FID) and a proton transfer reaction time-of-flight mass spectrometer (PTR-ToF-MS). Diurnal profile analyses show that stronger chemical removal by OH radicals for more reactive hydrocarbons occurs during the daytime, which is used to estimate the daytime average OH radical concentration. In comparison, diurnal profiles of oxygenated volatile organic compounds (OVOCs) indicate evidence of contributions from secondary formation. Detailed source analyses of OVOCs, using a photochemical age-based parameterization method, suggest important contributions from both primary emissions and secondary formation for measured OVOCs. During the campaign, around 1700 ions were detected in PTR-ToF-MS mass spectra, among which there were 462 ions with noticeable concentrations. VOC signals from these ions are quantified based on the sensitivities of available VOC species. OVOC-related ions dominated PTR-ToF-MS mass spectra, with an average contribution of 73 % ± 9 %. Combining measurements from PTR-ToF-MS and GC–MS/FID, OVOCs contribute 57 % ± 10 % to the total concentration of VOCs. Using concurrent measurements of OH reactivity, OVOCs measured by PTR-ToF-MS contribute greatly to the OH reactivity (19 % ± 10 %). In comparison, hydrocarbons account for 21 % ± 11 % of OH reactivity. Adding up the contributions from inorganic gases (48 % ± 15 %), ∼ 11 % (range of 0 %–19 %) of the OH reactivity remains `missing”, which is well within the combined uncertainties between the measured and calculated OH reactivity. Our results demonstrate the important roles of OVOCs in the emission and evolution budget of VOCs in the urban atmosphere.

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Kaser, L., T. Karl, R. Schnitzhofer, M. Graus, I. S. Herdlinger-Blatt, J. P. DiGangi, B. Sive et al. „Comparison of different real time VOC measurement techniques in a ponderosa pine forest“. Atmospheric Chemistry and Physics Discussions 12, Nr. 10 (24.10.2012): 27955–88. http://dx.doi.org/10.5194/acpd-12-27955-2012.

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Abstract. Volatile organic compound (VOC) mixing ratios measured by five independent instruments are compared at a forested site dominated by ponderosa pine (Pinus Ponderosa) during the BEACHON-ROCS field study in summer 2010. The instruments included a Proton Transfer Reaction Time of Flight Mass Spectrometer (PTR-TOF-MS), a Proton Transfer Reaction Quadrupole Mass Spectrometer (PTR-MS), a Fast Online Gas-Chromatograph coupled to a Mass Spectrometer (GC/MS; TOGA), a Thermal Dissociation Chemical Ionization Mass Spectrometer (PAN-CIMS) and a Fiber Laser-Induced Fluorescence Instrument (FILIF). The species discussed in this comparison include the most important biogenic VOCs and a selected suite of oxygenated VOCs that are thought to dominate the VOC reactivity at this particular site as well as typical anthropogenic VOCs that showed low mixing ratios at this site. Good agreement was observed for methanol, the sum of the oxygenated hemiterpene 2-methyl-3-buten-2-ol (MBO) and the hemiterpene isoprene, acetaldehyde, the sum of acetone and propanal, benzene and the sum of methyl ethyl ketone (MEK) and butanal. Measurements of the above VOCs conducted by different instruments agree within 20%. The ability to differentiate the presence of toluene and cymene by PTR-TOF-MS is tested based on a comparison with GC-MS measurements, suggesting a study-average relative contribution of 74% for toluene and 26% for cymene. Similarly, 2-hydroxy-2-methylpropanal (HMPR) is found to interfere with the sum of methyl vinyl ketone and methacrolein (MVK+MAC) using PTR-(TOF)-MS at this site. A study-average relative contribution of 85% for MVK+MAC and 15% for HMPR was determined. The sum of monoterpenes measured by PTR-MS and PTR-TOF-MS was generally 20–25% higher than the sum of speciated monoterpenes measured by TOGA, which included α-pinene, β-pinene, camphene, carene, myrcene, limonene, cineole as well as other terpenes. However, this difference is consistent throughout the study, and likely points to an offset in calibration, rather than a difference in the ability to measure the sum of terpenes. The contribution of isoprene relative to MBO inferred from PTR-MS and PTR-TOF-MS was smaller than 12% while GC-MS data suggested an average of 21% of isoprene relative to MBO. This comparison demonstrates that the current capability of VOC measurements to account for OH reactivity associated with the measured VOCs is within 20%.

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Kaser, L., T. Karl, R. Schnitzhofer, M. Graus, I. S. Herdlinger-Blatt, J. P. DiGangi, B. Sive et al. „Comparison of different real time VOC measurement techniques in a ponderosa pine forest“. Atmospheric Chemistry and Physics 13, Nr. 5 (11.03.2013): 2893–906. http://dx.doi.org/10.5194/acp-13-2893-2013.

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Abstract. Volatile organic compound (VOC) mixing ratios measured by five independent instruments are compared at a forested site dominated by ponderosa pine (Pinus Ponderosa) during the BEACHON-ROCS field study in summer 2010. The instruments included a Proton Transfer Reaction Time of Flight Mass Spectrometer (PTR-TOF-MS), a Proton Transfer Reaction Quadrupole Mass Spectrometer (PTR-MS), a Fast Online Gas-Chromatograph coupled to a Mass Spectrometer (GC/MS; TOGA), a Thermal Dissociation Chemical Ionization Mass Spectrometer (PAN-CIMS) and a Fiber Laser-Induced Fluorescence Instrument (FILIF). The species discussed in this comparison include the most important biogenic VOCs and a selected suite of oxygenated VOCs that are thought to dominate the VOC reactivity at this particular site as well as typical anthropogenic VOCs that showed low mixing ratios at this site. Good agreement was observed for methanol, the sum of the oxygenated hemiterpene 2-methyl-3-buten-2-ol (MBO) and the hemiterpene isoprene, acetaldehyde, the sum of acetone and propanal, benzene and the sum of methyl ethyl ketone (MEK) and butanal. Measurements of the above VOCs conducted by different instruments agree within 20%. The ability to differentiate the presence of toluene and cymene by PTR-TOF-MS is tested based on a comparison with GC-MS measurements, suggesting a study-average relative contribution of 74% for toluene and 26% for cymene. Similarly, 2-hydroxy-2-methylpropanal (HMPR) is found to interfere with the sum of methyl vinyl ketone and methacrolein (MVK + MAC) using PTR-(TOF)-MS at this site. A study-average relative contribution of 85% for MVK + MAC and 15% for HMPR was determined. The sum of monoterpenes measured by PTR-MS and PTR-TOF-MS was generally 20–25% higher than the sum of speciated monoterpenes measured by TOGA, which included α-pinene, β-pinene, camphene, carene, myrcene, limonene, cineole as well as other terpenes. However, this difference is consistent throughout the study, and likely points to an offset in calibration, rather than a difference in the ability to measure the sum of terpenes. The contribution of isoprene relative to MBO inferred from PTR-MS and PTR-TOF-MS was smaller than 12% while GC-MS data suggested an average of 21% of isoprene relative to MBO. This comparison demonstrates that the current capability of VOC measurements to account for OH reactivity associated with the measured VOCs is within 20%.

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Koss, Abigail R., Kanako Sekimoto, Jessica B. Gilman, Vanessa Selimovic, Matthew M. Coggon, Kyle J. Zarzana, Bin Yuan et al. „Non-methane organic gas emissions from biomass burning: identification, quantification, and emission factors from PTR-ToF during the FIREX 2016 laboratory experiment“. Atmospheric Chemistry and Physics 18, Nr. 5 (07.03.2018): 3299–319. http://dx.doi.org/10.5194/acp-18-3299-2018.

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Abstract. Volatile and intermediate-volatility non-methane organic gases (NMOGs) released from biomass burning were measured during laboratory-simulated wildfires by proton-transfer-reaction time-of-flight mass spectrometry (PTR-ToF). We identified NMOG contributors to more than 150 PTR ion masses using gas chromatography (GC) pre-separation with electron ionization, H3O+ chemical ionization, and NO+ chemical ionization, an extensive literature review, and time series correlation, providing higher certainty for ion identifications than has been previously available. Our interpretation of the PTR-ToF mass spectrum accounts for nearly 90 % of NMOG mass detected by PTR-ToF across all fuel types. The relative contributions of different NMOGs to individual exact ion masses are mostly similar across many fires and fuel types. The PTR-ToF measurements are compared to corresponding measurements from open-path Fourier transform infrared spectroscopy (OP-FTIR), broadband cavity-enhanced spectroscopy (ACES), and iodide ion chemical ionization mass spectrometry (I− CIMS) where possible. The majority of comparisons have slopes near 1 and values of the linear correlation coefficient, R2, of > 0.8, including compounds that are not frequently reported by PTR-MS such as ammonia, hydrogen cyanide (HCN), nitrous acid (HONO), and propene. The exceptions include methylglyoxal and compounds that are known to be difficult to measure with one or more of the deployed instruments. The fire-integrated emission ratios to CO and emission factors of NMOGs from 18 fuel types are provided. Finally, we provide an overview of the chemical characteristics of detected species. Non-aromatic oxygenated compounds are the most abundant. Furans and aromatics, while less abundant, comprise a large portion of the OH reactivity. The OH reactivity, its major contributors, and the volatility distribution of emissions can change considerably over the course of a fire.

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Acton, W. J. F., S. Schallhart, B. Langford, A. Valach, P. Rantala, S. Fares, G. Carriero et al. „Canopy-scale flux measurements and bottom-up emission estimates of volatile organic compounds from a mixed oak and hornbeam forest in northern Italy“. Atmospheric Chemistry and Physics Discussions 15, Nr. 20 (27.10.2015): 29213–64. http://dx.doi.org/10.5194/acpd-15-29213-2015.

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Abstract. This paper reports the fluxes and mixing ratios of biogenically emitted volatile organic compounds (BVOCs) 4 m above a mixed oak and hornbeam forest in northern Italy. Fluxes of methanol, acetaldehyde, isoprene, methyl vinyl ketone + methacrolein, methyl ethyl ketone and monoterpenes were obtained using both a proton transfer reaction-mass spectrometer (PTR-MS) and a proton transfer reaction-time of flight-mass spectrometer (PTR-ToF-MS) together with the methods of virtual disjunct eddy covariance (PTR-MS) and eddy covariance (PTR-ToF-MS). Isoprene was the dominant emitted compound with a mean day-time flux of 1.9 mg m-2 h-1. Mixing ratios, recorded 4 m above the canopy, were dominated by methanol with a mean value of 6.2 ppbv over the 28 day measurement period. Comparison of isoprene fluxes calculated using the PTR-MS and PTR-ToF-MS showed very good agreement while comparison of the monoterpene fluxes suggested a slight over estimation of the flux by the PTR-MS. A basal isoprene emission rate for the forest of 1.7 mg m-2 h-1 was calculated using the MEGAN isoprene emissions algorithms (Guenther et al., 2006). A detailed tree species distribution map for the site enabled the leaf-level emissions of isoprene and monoterpenes recorded using GC-MS to be scaled up to produce a "bottom-up" canopy-scale flux. This was compared with the "top-down" canopy-scale flux obtained by measurements. For monoterpenes, the two estimates were closely correlated and this correlation improved when the plant species composition in the individual flux footprint was taken into account. However, the bottom-up approach significantly underestimated the isoprene flux, compared with the top-down measurements, suggesting that the leaf-level measurements were not representative of actual emission rates.

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Acton, W. Joe F., Simon Schallhart, Ben Langford, Amy Valach, Pekka Rantala, Silvano Fares, Giulia Carriero et al. „Canopy-scale flux measurements and bottom-up emission estimates of volatile organic compounds from a mixed oak and hornbeam forest in northern Italy“. Atmospheric Chemistry and Physics 16, Nr. 11 (10.06.2016): 7149–70. http://dx.doi.org/10.5194/acp-16-7149-2016.

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Abstract. This paper reports the fluxes and mixing ratios of biogenically emitted volatile organic compounds (BVOCs) 4 m above a mixed oak and hornbeam forest in northern Italy. Fluxes of methanol, acetaldehyde, isoprene, methyl vinyl ketone + methacrolein, methyl ethyl ketone and monoterpenes were obtained using both a proton-transfer-reaction mass spectrometer (PTR-MS) and a proton-transfer-reaction time-of-flight mass spectrometer (PTR-ToF-MS) together with the methods of virtual disjunct eddy covariance (using PTR-MS) and eddy covariance (using PTR-ToF-MS). Isoprene was the dominant emitted compound with a mean daytime flux of 1.9 mg m−2 h−1. Mixing ratios, recorded 4 m above the canopy, were dominated by methanol with a mean value of 6.2 ppbv over the 28-day measurement period. Comparison of isoprene fluxes calculated using the PTR-MS and PTR-ToF-MS showed very good agreement while comparison of the monoterpene fluxes suggested a slight over estimation of the flux by the PTR-MS. A basal isoprene emission rate for the forest of 1.7 mg m−2 h−1 was calculated using the Model of Emissions of Gases and Aerosols from Nature (MEGAN) isoprene emission algorithms (Guenther et al., 2006). A detailed tree-species distribution map for the site enabled the leaf-level emission of isoprene and monoterpenes recorded using gas-chromatography mass spectrometry (GC–MS) to be scaled up to produce a bottom-up canopy-scale flux. This was compared with the top-down canopy-scale flux obtained by measurements. For monoterpenes, the two estimates were closely correlated and this correlation improved when the plant-species composition in the individual flux footprint was taken into account. However, the bottom-up approach significantly underestimated the isoprene flux, compared with the top-down measurements, suggesting that the leaf-level measurements were not representative of actual emission rates.

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Pugliese, Giovanni, Felix Piel, Phillip Trefz, Philipp Sulzer, Jochen K. Schubert und Wolfram Miekisch. „Effects of modular ion-funnel technology onto analysis of breath VOCs by means of real-time mass spectrometry“. Analytical and Bioanalytical Chemistry 412, Nr. 26 (13.08.2020): 7131–40. http://dx.doi.org/10.1007/s00216-020-02846-8.

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Abstract Proton transfer reaction time-of-flight mass spectrometry (PTR-ToF-MS) is a powerful tool for real-time monitoring of trace concentrations of volatile organic compounds (VOCs). The sensitivity of PTR-ToF-MS also depends on the ability to effectively focus and transmit ions from the relatively high-pressure drift tube (DT) to the low-pressure mass analyzer. In the present study, a modular ion-funnel (IF) is placed adjacent to the DT of a PTR-ToF-MS instrument to improve the ion-focusing. IF consists of a series of electrodes with gradually decreasing orifice diameters. Radio frequency (RF) voltage and direct current (DC) electric field are then applied to the electrodes to get the ions focused. We investigated the effect of the RF voltage and DC field on the sensitivity of a pattern of VOCs including hydrocarbons, alcohols, aldehydes, ketones, and aromatic compounds. In a proof-of-concept study, the instrument operating both as normal DT (DC-mode) and at optimal IF conditions (RF-mode) was applied for the breath analysis of 21 healthy human subjects. For the range of investigated VOCs, an improvement of one order of magnitude in sensitivity was observed in RF-mode compared with DC-mode. Limits of detection could be improved by a factor of 2–4 in RF-mode compared with DC-mode. Operating the instrument in RF-mode allowed the detection of more compounds in the exhaled air compared with DC-mode. Incorporation of the IF considerably improved the performance of PTR-ToF-MS allowing the real-time monitoring of a larger number of potential breath biomarkers.

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Li, Haiyan, Matthieu Riva, Pekka Rantala, Liine Heikkinen, Kaspar Daellenbach, Jordan E. Krechmer, Pierre-Marie Flaud et al. „Terpenes and their oxidation products in the French Landes forest: insights from Vocus PTR-TOF measurements“. Atmospheric Chemistry and Physics 20, Nr. 4 (21.02.2020): 1941–59. http://dx.doi.org/10.5194/acp-20-1941-2020.

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Abstract. The capabilities of the recently developed Vocus proton-transfer-reaction time-of-flight mass spectrometer (PTR-TOF) are reported for the first time based on ambient measurements. With the deployment of the Vocus PTR-TOF, we present an overview of the observed gas-phase (oxygenated) molecules in the French Landes forest during summertime 2018 and gain insights into the atmospheric oxidation of terpenes, which are emitted in large quantities in the atmosphere and play important roles in secondary organic aerosol production. Due to the greatly improved detection efficiency compared to conventional PTR instruments, the Vocus PTR-TOF identifies a large number of gas-phase signals with elemental composition categories including CH, CHO, CHN, CHS, CHON, CHOS, and others. Multiple hydrocarbons are detected, with carbon numbers up to 20. Particularly, we report the first direct observations of low-volatility diterpenes in the ambient air. The diurnal cycle of diterpenes is similar to that of monoterpenes and sesquiterpenes but contrary to that of isoprene. Various types of terpene reaction products and intermediates are also characterized. Generally, the more oxidized products from terpene oxidations show a broad peak in the day due to the strong photochemical effects, while the less oxygenated products peak in the early morning and/or in the evening. To evaluate the importance of different formation pathways in terpene chemistry, the reaction rates of terpenes with main oxidants (i.e., hydroxyl radical, OH; ozone, O3; and nitrate radical, NO3) are calculated. For the less oxidized non-nitrate monoterpene oxidation products, their morning and evening peaks have contributions from both O3- and OH-initiated monoterpene oxidation. For the monoterpene-derived organic nitrates, oxidations by O3, OH, and NO3 radicals all contribute to their formation, with their relative roles varying considerably over the course of the day. Through a detailed analysis of terpene chemistry, this study demonstrates the capability of the Vocus PTR-TOF in the detection of a wide range of oxidized reaction products in ambient and remote conditions, which highlights its importance in investigating atmospheric oxidation processes.

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Biasioli, F., E. Aprea, F. Gasperi und T. D. Märk. „Measuring odour emission and biofilter efficiency in composting plants by proton transfer reaction-mass spectrometry“. Water Science and Technology 59, Nr. 7 (01.04.2009): 1263–69. http://dx.doi.org/10.2166/wst.2009.107.

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PTR-MS (Proton Transfer Reaction-Mass Spectrometry) is an innovative technique that allows the rapid detection of most volatile organic compounds (VOCs) with high sensitivity (sub-ppb) and by direct injection. We describe here the possible use of PTR-MS in waste managements and composting plants both for the real time monitoring of volatile emissions and, after calibration with olfactometric assessments, for the instrumental determination of odour concentration. Beside a short description of the technique, we will report on the calibration of PTR-MS data with olfactometric assessment of odour concentration showing the possibility of a relatively good estimation of odour concentration by instrumental data. We will also show how the rapid PTR-MS fingerprint can be used to visualise the overall effect of a biofilter on the VOCs concentration and to calculate the reduction of the concentration of single masses and, finally, we will provide examples of the performances of a new implementation of this technique based on a time of flight (TOF) analyser. Instead of the usual quadrupole mass filter, the TOF provides an increase of analytical information and the possibility to separate important compounds that in the quadrupole version were not or only indirectly quantifiable. In conclusion we suggest that PTR-MS analysis can be a valuable tool for the rapid and on site monitoring of odour emission and plant operation.

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Cappellin, Luca, Franco Biasioli, Alessandra Fabris, Erna Schuhfried, Christos Soukoulis, Tilmann D. Märk und Flavia Gasperi. „Improved mass accuracy in PTR-TOF-MS: Another step towards better compound identification in PTR-MS“. International Journal of Mass Spectrometry 290, Nr. 1 (Februar 2010): 60–63. http://dx.doi.org/10.1016/j.ijms.2009.11.007.

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Michoud, Vincent, Stéphane Sauvage, Thierry Léonardis, Isabelle Fronval, Alexandre Kukui, Nadine Locoge und Sébastien Dusanter. „Field measurements of methylglyoxal using proton transfer reaction time-of-flight mass spectrometry and comparison to the DNPH–HPLC–UV method“. Atmospheric Measurement Techniques 11, Nr. 10 (18.10.2018): 5729–40. http://dx.doi.org/10.5194/amt-11-5729-2018.

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Abstract. Methylglyoxal (MGLY) is an important atmospheric α-dicarbonyl species for which photolysis acts as a significant source of peroxy radicals, contributing to the oxidizing capacity of the atmosphere and, as such, the formation of secondary pollutants such as organic aerosols and ozone. However, despite its importance, only a few techniques exhibit time resolutions and detection limits that are suitable for atmospheric measurements. This study presents the first field measurements of MGLY by proton transfer reaction time-of-flight mass spectrometry (PTR-ToF-MS) performed during the ChArMEx SOP2 field campaign. This campaign took place at a Mediterranean site characterized by intense biogenic emissions and low levels of anthropogenic trace gases. Concomitant measurements of MGLY were performed using the 2,4-dinitrophenylhydrazine (DNPH) derivatization technique and high performance liquid chromatography (HPLC) with UV detection. PTR-ToF-MS and DNPH–HPLC measurements were compared to determine whether these techniques can perform reliable measurements of MGLY. Ambient time series revealed levels of MGLY ranging from 28 to 365 pptv, with a clear diurnal cycle due to elevated concentrations of primary biogenic species during the daytime, and its oxidation led to large production rates of MGLY. A scatter plot of the PTR-ToF-MS and DNPH–HPLC measurements indicates a reasonable correlation (R2=0.48) but a slope significantly lower than unity (0.58±0.05) and a significant intercept of 88.3±8.0 pptv. A careful investigation of the differences between the two techniques suggests that this disagreement is not due to spectrometric interferences from H3O+(H2O)3 or methyl ethyl ketone (or butanal) detected at m∕z 73.050 and m∕z 73.065, respectively, which are close to the MGLY m∕z of 73.029. The differences are more likely due to uncorrected sampling artifacts such as overestimated collection efficiency or loss of MGLY into the sampling line for the DNPH–HPLC technique or unknown isobaric interfering compounds such as acrylic acid and propanediol for the PTR-ToF-MS. Calculations of MGLY loss rates with respect to OH oxidation and direct photolysis indicate similar contributions for these two loss pathways.

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Masi, Elisa, Annalisa Romani, Camilla Pandolfi, Daniela Heimler und Stefano Mancuso. „PTR-TOF-MS analysis of volatile compounds in olive fruits“. Journal of the Science of Food and Agriculture 95, Nr. 7 (13.09.2014): 1428–34. http://dx.doi.org/10.1002/jsfa.6837.

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Jensen, Niels Roland, Carsten Gruening, Ignacio Goded, Markus Müller, Jens Hjorth und Armin Wisthaler. „Eddy-covariance flux measurements in an Italian deciduous forest using PTR-ToF-MS, PTR-QMS and FIS“. International Journal of Environmental Analytical Chemistry 98, Nr. 8 (21.06.2018): 758–88. http://dx.doi.org/10.1080/03067319.2018.1502758.

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Holzinger, R. „PTRwid: A new widget tool for processing PTR-TOF-MS data“. Atmospheric Measurement Techniques 8, Nr. 9 (24.09.2015): 3903–22. http://dx.doi.org/10.5194/amt-8-3903-2015.

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Abstract. PTRwid is a fast and user friendly tool that has been developed to process data from proton-transfer-reaction time-of-flight mass spectrometers (PTR-TOF-MS) that use HTOF (high-resolution time-of-flight) mass spectrometers from Tofwerk AG (Switzerland). PTRwid is designed for a comprehensive evaluation of whole laboratory or field-based studies. All processing runs autonomously, and entire laboratory or field campaigns can, in principle, be processed with a few mouse clicks. Unique features of PTRwid include (i) an autonomous and accurate mass scale calibration, (ii) the computation of a "unified mass list" that – in addition to a uniform data structure – provides a robust method to determine the precision of attributed peak masses, and (iii) fast data analysis due to well considered choices in data processing.

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Holzinger, R. „PTRwid: a new widget-tool for processing PTR-TOF-MS data“. Atmospheric Measurement Techniques Discussions 8, Nr. 2 (05.02.2015): 1629–69. http://dx.doi.org/10.5194/amtd-8-1629-2015.

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Abstract. PTRwid is a fast and user friendly tool that has been developed to process data from proton-transfer-reaction time-of-flight mass-spectrometers (PTR-TOF-MS) that use HTOF time-of-flight mass-spectrometers from Tofwerk AG (Switzerland). PTRwid is designed for a comprehensive evaluation of whole laboratory or field based studies. All processing runs autonomously and whole laboratory or field campaigns can, in principle, be processed with a few mouse clicks. Unique features of PTRwid include (i) an autonomous and accurate mass scale calibration, (ii) the computation of an "Unified Mass list" that – in addition to an uniform data structure – provides a robust method to determine the precision of attributed peak masses, and (iii) fast data analysis due to well considered choices in data processing.

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Cappellin, Luca, Eugenio Aprea, Pablo Granitto, Ron Wehrens, Christos Soukoulis, Roberto Viola, Tilmann D. Märk, Flavia Gasperi und Franco Biasioli. „Linking GC-MS and PTR-TOF-MS fingerprints of food samples“. Chemometrics and Intelligent Laboratory Systems 118 (August 2012): 301–7. http://dx.doi.org/10.1016/j.chemolab.2012.05.008.

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Sanchez, Dianne, Roger Seco, Dasa Gu, Alex Guenther, John Mak, Youngjae Lee, Danbi Kim et al. „Contributions to OH reactivity from unexplored volatile organic compounds measured by PTR-ToF-MS – a case study in a suburban forest of the Seoul metropolitan area during the Korea–United States Air Quality Study (KORUS-AQ) 2016“. Atmospheric Chemistry and Physics 21, Nr. 8 (27.04.2021): 6331–45. http://dx.doi.org/10.5194/acp-21-6331-2021.

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Abstract. We report OH reactivity observations by a chemical ionization mass spectrometer–comparative reactivity method (CIMS-CRM) instrument in a suburban forest of the Seoul metropolitan area (SMA) during the Korea–United States Air Quality Study (KORUS-AQ 2016) from mid-May to mid-June of 2016. A comprehensive observational suite was deployed to quantify reactive trace gases inside of the forest canopy including a high-resolution proton transfer reaction time-of-flight mass spectrometer (PTR-ToF-MS). An average OH reactivity of 30.7±5.1 s−1 was observed, while the OH reactivity calculated from CO, NO+NO2 (NOx), ozone (O3), sulfur dioxide (SO2), and 14 volatile organic compounds (VOCs) was 11.8±1.0 s−1. An analysis of 346 peaks from the PTR-ToF-MS accounted for an additional 6.0±2.2 s−1 of the total measured OH reactivity, leaving 42.0 % missing OH reactivity. A series of analyses indicate that the missing OH reactivity most likely comes from VOC oxidation products of both biogenic and anthropogenic origin.

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Coggon, Matthew M., Christopher Y. Lim, Abigail R. Koss, Kanako Sekimoto, Bin Yuan, Jessica B. Gilman, David H. Hagan et al. „OH chemistry of non-methane organic gases (NMOGs) emitted from laboratory and ambient biomass burning smoke: evaluating the influence of furans and oxygenated aromatics on ozone and secondary NMOG formation“. Atmospheric Chemistry and Physics 19, Nr. 23 (10.12.2019): 14875–99. http://dx.doi.org/10.5194/acp-19-14875-2019.

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Abstract. Chamber oxidation experiments conducted at the Fire Sciences Laboratory in 2016 are evaluated to identify important chemical processes contributing to the hydroxy radical (OH) chemistry of biomass burning non-methane organic gases (NMOGs). Based on the decay of primary carbon measured by proton transfer reaction time-of-flight mass spectrometry (PTR-ToF-MS), it is confirmed that furans and oxygenated aromatics are among the NMOGs emitted from western United States fuel types with the highest reactivities towards OH. The oxidation processes and formation of secondary NMOG masses measured by PTR-ToF-MS and iodide-clustering time-of-flight chemical ionization mass spectrometry (I-CIMS) is interpreted using a box model employing a modified version of the Master Chemical Mechanism (v. 3.3.1) that includes the OH oxidation of furan, 2-methylfuran, 2,5-dimethylfuran, furfural, 5-methylfurfural, and guaiacol. The model supports the assignment of major PTR-ToF-MS and I-CIMS signals to a series of anhydrides and hydroxy furanones formed primarily through furan chemistry. This mechanism is applied to a Lagrangian box model used previously to model a real biomass burning plume. The customized mechanism reproduces the decay of furans and oxygenated aromatics and the formation of secondary NMOGs, such as maleic anhydride. Based on model simulations conducted with and without furans, it is estimated that furans contributed up to 10 % of ozone and over 90 % of maleic anhydride formed within the first 4 h of oxidation. It is shown that maleic anhydride is present in a biomass burning plume transported over several days, which demonstrates the utility of anhydrides as markers for aged biomass burning plumes.

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Capozzi, Vittorio, Valentina Lonzarich, Iuliia Khomenko, Luca Cappellin, Luciano Navarini und Franco Biasioli. „Unveiling the Molecular Basis of Mascarpone Cheese Aroma: VOCs analysis by SPME-GC/MS and PTR-ToF-MS“. Molecules 25, Nr. 5 (10.03.2020): 1242. http://dx.doi.org/10.3390/molecules25051242.

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Mascarpone, a soft-spread cheese, is an unripened dairy product manufactured by the thermal-acidic coagulation of milk cream. Due to the mild flavor and creamy consistency, it is a base ingredient in industrial, culinary, and homemade preparations (e.g., it is a key constituent of a widely appreciated Italian dessert ‘Tiramisù’). Probably due to this relevance as an ingredient rather than as directly consumed foodstuff, mascarpone has not been often the subject of detailed studies. To the best of our knowledge, no investigation has been carried out on the volatile compounds contributing to the mascarpone cheese aroma profile. In this study, we analyzed the Volatile Organic Compounds (VOCs) in the headspace of different commercial mascarpone cheeses by two different techniques: Headspace-Solid Phase Microextraction-Gas Chromatography-Mass Spectrometry (HS-SPME GC-MS) and Proton-Transfer Reaction-Mass Spectrometry coupled to a Time of Flight mass analyzer (PTR-ToF-MS). We coupled these two approaches due to the complementarity of the analytical potential—efficient separation and identification of the analytes on the one side (HS-SPME GC-MS), and effective, fast quantitative analysis without any sample preparation on the other (PTR-ToF-MS). A total of 27 VOCs belonging to different chemical classes (9 ketones, 5 alcohols, 4 organic acids, 3 hydrocarbons, 2 furans, 1 ester, 1 lactone, 1 aldehyde, and 1 oxime) have been identified by HS-SPME GC-MS, while PTR-ToF-MS allowed a rapid snapshot of volatile diversity confirming the aptitude to rapid noninvasive quality control and the potential in commercial sample differentiation. Ketones (2-heptanone and 2-pentanone, in particular) are the most abundant compounds in mascarpone headspace, followed by 2-propanone, 2-nonanone, 2-butanone, 1-pentanol, 2-ethyl-1-hexanol, furfural and 2-furanmethanol. The study also provides preliminary information on the differentiation of the aroma of different brands and product types.

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Badra, Zaid, Sebastian Larsson Herrera, Luca Cappellin, Franco Biasioli, Teun Dekker, Sergio Angeli und Marco Tasin. „Species-Specific Induction of Plant Volatiles by Two Aphid Species in Apple: Real Time Measurement of Plant Emission and Attraction of Lacewings in the Wind Tunnel“. Journal of Chemical Ecology 47, Nr. 7 (Juli 2021): 653–63. http://dx.doi.org/10.1007/s10886-021-01288-5.

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AbstractUpon damage by herbivores, plants release herbivory-induced plant volatiles (HIPVs). To find their prey, the pest’s natural enemies need to be fine-tuned to the composition of these volatiles. Whereas standard methods can be used in the identification and quantitation of HIPVs, more recently introduced techniques such as PTR-ToF–MS provide temporal patterns of the volatile release and detect additional compounds. In this study, we compared the volatile profile of apple trees infested with two aphid species, the green apple aphid Aphis pomi, and the rosy apple aphid Dysaphis plantaginea, by CLSA-GC–MS complemented by PTR-ToF–MS. Compounds commonly released in conjunction with both species include nonanal, decanal, methyl salicylate, geranyl acetone, (Z)-3-hexenyl acetate, (Z)-3-hexenyl butanoate, (Z)-3-hexenyl 2-methyl-butanoate, (E)-β-caryophyllene, β-bourbonene and (Z)-3-hexenyl benzoate. In addition, benzaldehyde and (E)-β-farnesene were exclusively associated with A. pomi, whereas linalool, (E)-4,8-dimethyl-1,3,7-nonatriene were exclusively associated with D. plantaginea. PTR-ToF–MS additionally detected acetic acid (AA) and 2-phenylethanol (PET) in the blends of both trees attacked by aphid species. In the wind tunnel, the aphid predator, Chrysoperla carnea (Stephens), responded strongly to a blend of AA and PET, much stronger than to AA or PET alone. The addition of common and species-specific HIPVs did not increase the response to the binary blend of AA and PET. In our setup, two host-associated volatiles AA + PET appeared sufficient in the attraction of C. carnea. Our results also show the importance of combining complementary methods to decipher the odor profile associated with plants under pest attack and identify behaviourally active components for predators.

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Gkatzelis, Georgios I., Thorsten Hohaus, Ralf Tillmann, Iulia Gensch, Markus Müller, Philipp Eichler, Kang-Ming Xu et al. „Gas-to-particle partitioning of major biogenic oxidation products: a study on freshly formed and aged biogenic SOA“. Atmospheric Chemistry and Physics 18, Nr. 17 (10.09.2018): 12969–89. http://dx.doi.org/10.5194/acp-18-12969-2018.

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Abstract. Secondary organic aerosols (SOAs) play a key role in climate change and air quality. Determining the fundamental parameters that distribute organic compounds between the phases is essential, as atmospheric lifetime and impacts change drastically between the gas and particle phase. In this work, gas-to-particle partitioning of major biogenic oxidation products was investigated using three different aerosol chemical characterization techniques. The aerosol collection module, the collection thermal desorption unit, and the chemical analysis of aerosols online are different aerosol sampling inlets connected to a proton-transfer reaction time-of-flight mass spectrometer (ACM-PTR-ToF-MS, TD-PTR-ToF-MS, and CHARON-PTR-ToF-MS, respectively, referred to hereafter as ACM, TD, and CHARON). These techniques were deployed at the atmosphere simulation chamber SAPHIR to perform experiments on the SOA formation and aging from different monoterpenes (β-pinene, limonene) and real plant emissions (Pinus sylvestris L.). The saturation mass concentration C* and thus the volatility of the individual ions was determined based on the simultaneous measurement of their signal in the gas and particle phase. A method to identify and exclude ions affected by thermal dissociation during desorption and ionic dissociation in the ionization chamber of the proton-transfer reaction mass spectrometer (PTR-MS) was developed and tested for each technique. Narrow volatility distributions with organic compounds in the semi-volatile (SVOCs – semi-volatile organic compounds) to intermediate-volatility (IVOCs – intermediate-volatility organic compounds) regime were found for all systems studied. Despite significant differences in the aerosol collection and desorption methods of the proton-transfer-reaction (PTR)-based techniques, a comparison of the C* values obtained with different techniques was found to be in good agreement (within 1 order of magnitude) with deviations explained by the different operating conditions of the PTR-MS. The C* of the identified organic compounds were mapped onto the two-dimensional volatility basis set (2D-VBS), and results showed a decrease in C* with increasing oxidation state. For all experiments conducted in this study, identified partitioning organic compounds accounted for 20–30 % of the total organic mass measured from an aerosol mass spectrometer (AMS). Further comparison between observations and theoretical calculations was performed for species found in our experiments that were also identified in previous publications. Theoretical calculations based on the molecular structure of the compounds showed, within the uncertainties ranges, good agreement with the experimental C* for most SVOCs, while IVOCs deviated by up to a factor of 300. These latter differences are discussed in relation to two main processes affecting these systems: (i) possible interferences by thermal and ionic fragmentation of higher molecular-weight compounds, produced by accretion and oligomerization reactions, that fragment in the m∕z range detected by the PTR-MS and (ii) kinetic influences in the distribution between the gas and particle phase with gas-phase condensation, diffusion in the particle phase, and irreversible uptake.

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Ruuskanen, T. M., M. Müller, R. Schnitzhofer, T. Karl, M. Graus, I. Bamberger, L. Hörtnagl, F. Brilli, G. Wohlfahrt und A. Hansel. „Eddy covariance VOC emission and deposition fluxes above grassland using PTR-TOF“. Atmospheric Chemistry and Physics Discussions 10, Nr. 9 (02.09.2010): 21077–108. http://dx.doi.org/10.5194/acpd-10-21077-2010.

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Abstract. Eddy covariance (EC) is the preferable technique for flux measurements since it is the only direct flux determination method. It requires a continuum of high time resolution measurements (e.g. 5–20 Hz). For volatile organic compounds (VOC) soft ionization via proton transfer reaction has proven to be a quantitative method for real time mass spectrometry; here we use a proton transfer reaction time of flight mass spectrometer (PTR-TOF) for 10 Hz EC measurements of full mass spectra up to m/z 315. The mass resolution of the PTR-TOF enabled the identification of chemical formulas and separation of oxygenated and hydrocarbon species exhibiting the same nominal mass. We determined 481 ion mass peaks from ambient air concentration above a managed, temperate mountain grassland in Neustift, Stubai Valley, Austria. During harvesting we found significant fluxes of 18 compounds distributed over 43 ions, including protonated parent compounds, as well as their isotopes and fragments and VOC-H+-water clusters. The dominant BVOC fluxes were methanol, acetaldehyde, ethanol, hexenal and other C6 leaf wound compounds, acetone, acetic acid, monoterpenes and sequiterpenes. The smallest reliable fluxes we determined were less than 0.1 nmol m−2 s−1, as in the case of sesquiterpene emissions from freshly cut grass. Terpenoids, including mono- and sesquiterpenes, were also deposited to the grassland before and after the harvesting. During cutting, total VOC emission fluxes up to 200 nmol C m−2 s−1 were measured. Methanol emissions accounted for half of the emissions of oxygenated VOCs and a third of the carbon of all measured VOC emissions during harvesting.

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Ruuskanen, T. M., M. Müller, R. Schnitzhofer, T. Karl, M. Graus, I. Bamberger, L. Hörtnagl, F. Brilli, G. Wohlfahrt und A. Hansel. „Eddy covariance VOC emission and deposition fluxes above grassland using PTR-TOF“. Atmospheric Chemistry and Physics 11, Nr. 2 (20.01.2011): 611–25. http://dx.doi.org/10.5194/acp-11-611-2011.

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Abstract. Eddy covariance (EC) is the preferable technique for flux measurements since it is the only direct flux determination method. It requires a continuum of high time resolution measurements (e.g. 5–20 Hz). For volatile organic compounds (VOC) soft ionization via proton transfer reaction has proven to be a quantitative method for real time mass spectrometry; here we use a proton transfer reaction time of flight mass spectrometer (PTR-TOF) for 10 Hz EC measurements of full mass spectra up to m/z 315. The mass resolution of the PTR-TOF enabled the identification of chemical formulas and separation of oxygenated and hydrocarbon species exhibiting the same nominal mass. We determined 481 ion mass peaks from ambient air concentration above a managed, temperate mountain grassland in Neustift, Stubai Valley, Austria. During harvesting we found significant fluxes of 18 compounds distributed over 43 ions, including protonated parent compounds, as well as their isotopes and fragments and VOC-H+ – water clusters. The dominant BVOC fluxes were methanol, acetaldehyde, ethanol, hexenal and other C6 leaf wound compounds, acetone, acetic acid, monoterpenes and sequiterpenes. The smallest reliable fluxes we determined were less than 0.1 nmol m−2 s−1, as in the case of sesquiterpene emissions from freshly cut grass. Terpenoids, including mono- and sesquiterpenes, were also deposited to the grassland before and after the harvesting. During cutting, total VOC emission fluxes up to 200 nmolC m−2 s−1 were measured. Methanol emissions accounted for half of the emissions of oxygenated VOCs and a third of the carbon of all measured VOC emissions during harvesting.

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Farneti, Brian, Iuliia Khomenko, Luca Cappellin, Valentina Ting, Andrea Romano, Franco Biasioli, Guglielmo Costa und Fabrizio Costa. „Comprehensive VOC profiling of an apple germplasm collection by PTR-ToF-MS“. Metabolomics 11, Nr. 4 (25.10.2014): 838–50. http://dx.doi.org/10.1007/s11306-014-0744-9.

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Pico, Joana, Iuliia Khomenko, Vittorio Capozzi, Luciano Navarini, José Bernal, Manuel Gómez und Franco Biasioli. „Analysis of volatile organic compounds in crumb and crust of different baked and toasted gluten-free breads by direct PTR-ToF-MS and fast-GC-PTR-ToF-MS“. Journal of Mass Spectrometry 53, Nr. 9 (17.08.2018): 893–902. http://dx.doi.org/10.1002/jms.4258.

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Riva, Matthieu, Pekka Rantala, Jordan E. Krechmer, Otso Peräkylä, Yanjun Zhang, Liine Heikkinen, Olga Garmash et al. „Evaluating the performance of five different chemical ionization techniques for detecting gaseous oxygenated organic species“. Atmospheric Measurement Techniques 12, Nr. 4 (17.04.2019): 2403–21. http://dx.doi.org/10.5194/amt-12-2403-2019.

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Abstract. The impact of aerosols on climate and air quality remains poorly understood due to multiple factors. One of the current limitations is the incomplete understanding of the contribution of oxygenated products, generated from the gas-phase oxidation of volatile organic compounds (VOCs), to aerosol formation. Indeed, atmospheric gaseous chemical processes yield thousands of (highly) oxygenated species, spanning a wide range of chemical formulas, functional groups and, consequently, volatilities. While recent mass spectrometric developments have allowed extensive on-line detection of a myriad of oxygenated organic species, playing a central role in atmospheric chemistry, the detailed quantification and characterization of this diverse group of compounds remains extremely challenging. To address this challenge, we evaluated the capability of current state-of-the-art mass spectrometers equipped with different chemical ionization sources to detect the oxidation products formed from α-Pinene ozonolysis under various conditions. Five different mass spectrometers were deployed simultaneously for a chamber study. Two chemical ionization atmospheric pressure interface time-of-flight mass spectrometers (CI-APi-TOF) with nitrate and amine reagent ion chemistries and an iodide chemical ionization time-of-flight mass spectrometer (TOF-CIMS) were used. Additionally, a proton transfer reaction time-of-flight mass spectrometer (PTR-TOF 8000) and a new “vocus” PTR-TOF were also deployed. In the current study, we compared around 1000 different compounds between each of the five instruments, with the aim of determining which oxygenated VOCs (OVOCs) the different methods were sensitive to and identifying regions where two or more instruments were able to detect species with similar molecular formulae. We utilized a large variability in conditions (including different VOCs, ozone, NOx and OH scavenger concentrations) in our newly constructed atmospheric simulation chamber for a comprehensive correlation analysis between all instruments. This analysis, combined with estimated concentrations for identified molecules in each instrument, yielded both expected and surprising results. As anticipated based on earlier studies, the PTR instruments were the only ones able to measure the precursor VOC, the iodide TOF-CIMS efficiently detected many semi-volatile organic compounds (SVOCs) with three to five oxygen atoms, and the nitrate CI-APi-TOF was mainly sensitive to highly oxygenated organic (O > 5) molecules (HOMs). In addition, the vocus showed good agreement with the iodide TOF-CIMS for the SVOC, including a range of organonitrates. The amine CI-APi-TOF agreed well with the nitrate CI-APi-TOF for HOM dimers. However, the loadings in our experiments caused the amine reagent ion to be considerably depleted, causing nonlinear responses for monomers. This study explores and highlights both benefits and limitations of currently available chemical ionization mass spectrometry instrumentation for characterizing the wide variety of OVOCs in the atmosphere. While specifically shown for the case of α-Pinene ozonolysis, we expect our general findings to also be valid for a wide range of other VOC–oxidant systems. As discussed in this study, no single instrument configuration can be deemed better or worse than the others, as the optimal instrument for a particular study ultimately depends on the specific target of the study.

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Gkatzelis, Georgios I., Ralf Tillmann, Thorsten Hohaus, Markus Müller, Philipp Eichler, Kang-Ming Xu, Patrick Schlag et al. „Comparison of three aerosol chemical characterization techniques utilizing PTR-ToF-MS: a study on freshly formed and aged biogenic SOA“. Atmospheric Measurement Techniques 11, Nr. 3 (15.03.2018): 1481–500. http://dx.doi.org/10.5194/amt-11-1481-2018.

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Abstract. An intercomparison of different aerosol chemical characterization techniques has been performed as part of a chamber study of biogenic secondary organic aerosol (BSOA) formation and aging at the atmosphere simulation chamber SAPHIR (Simulation of Atmospheric PHotochemistry In a large Reaction chamber). Three different aerosol sampling techniques – the aerosol collection module (ACM), the chemical analysis of aerosol online (CHARON) and the collection thermal-desorption unit (TD) were connected to proton transfer reaction time-of-flight mass spectrometers (PTR-ToF-MSs) to provide chemical characterization of the SOA. The techniques were compared among each other and to results from an aerosol mass spectrometer (AMS) and a scanning mobility particle sizer (SMPS). The experiments investigated SOA formation from the ozonolysis of β-pinene, limonene, a β-pinene–limonene mix and real plant emissions from Pinus sylvestris L. (Scots pine). The SOA was subsequently aged by photo-oxidation, except for limonene SOA, which was aged by NO3 oxidation. Despite significant differences in the aerosol collection and desorption methods of the PTR-based techniques, the determined chemical composition, i.e. the same major contributing signals, was found by all instruments for the different chemical systems studied. These signals could be attributed to known products expected from the oxidation of the examined monoterpenes. The sampling and desorption method of ACM and TD provided additional information on the volatility of individual compounds and showed relatively good agreement. Averaged over all experiments, the total aerosol mass recovery compared to an SMPS varied within 80 ± 10, 51 ± 5 and 27 ± 3 % for CHARON, ACM and TD, respectively. Comparison to the oxygen-to-carbon ratios (O : C) obtained by AMS showed that all PTR-based techniques observed lower O : C ratios, indicating a loss of molecular oxygen either during aerosol sampling or detection. The differences in total mass recovery and O : C between the three instruments resulted predominantly from differences in the field strength (E∕N) in the drift tube reaction ionization chambers of the PTR-ToF-MS instruments and from dissimilarities in the collection/desorption of aerosols. Laboratory case studies showed that PTR-ToF-MS E∕N conditions influenced fragmentation which resulted in water and further neutral fragment losses of the detected molecules. Since ACM and TD were operated in higher E∕N than CHARON, this resulted in higher fragmentation, thus affecting primarily the detected oxygen and carbon content and therefore also the mass recovery. Overall, these techniques have been shown to provide valuable insight on the chemical characteristics of BSOA and can address unknown thermodynamic properties such as partitioning coefficient values and volatility patterns down to a compound-specific level.

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Li, R., C. Warneke, M. Graus, R. Field, F. Geiger, P. R. Veres, J. Soltis et al. „Measurements of hydrogen sulfide (H<sub>2</sub>S) using PTR-MS: calibration, humidity dependence, inter-comparison and results from field studies in an oil and gas production region“. Atmospheric Measurement Techniques 7, Nr. 10 (29.10.2014): 3597–610. http://dx.doi.org/10.5194/amt-7-3597-2014.

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Abstract. Natural gas production is associated with emissions of several trace gases, some of them classified as air toxics. While volatile organic compounds (VOCs) have received much attention, hydrogen sulfide (H2S) can also be of concern due to the known health impacts of exposure to this hazardous air pollutant. Here, we present quantitative, fast time-response measurements of H2S using proton-transfer-reaction mass-spectrometry (PTR-MS) instruments. An ultra-light-weight PTR-MS (ULW-PTR-MS) in a mobile laboratory was operated for measurements of VOCs and H2S in a gas and oil field during the Uintah Basin Winter Ozone Study (UBWOS) 2012 campaign. Measurements of VOCs and H2S by a PTR-MS were also made at the Horse Pool ground site in the Uintah Basin during UBWOS 2013. The H2S measurement by PTR-MS is strongly humidity dependent because the proton affinity of H2S is only slightly higher than that of water. The H2S sensitivity of PTR-MS ranged between 0.6–1.4 ncps ppbv−1 during UBWOS 2013. We compare the humidity dependence determined in the laboratory with in-field calibrations and determine the H2S mixing ratios for the mobile and ground measurements. The PTR-MS measurements at Horse Pool are evaluated by comparison with simultaneous H2S measurements using a PTR time-of-flight MS (PTR-ToF-MS) and a Picarro cavity ring down spectroscopy (CRDS) instrument for H2S / CH4. On average 0.6 ± 0.3 ppbv H2S was present at Horse Pool during UBWOS 2013. The correlation between H2S and methane enhancements suggests that the source of H2S is associated with oil and gas extraction in the basin. Significant H2S mixing ratios of up to 9 ppmv downwind of storage tanks were observed during the mobile measurements. This study suggests that H2S emissions associated with oil and gas production can lead to short-term high levels close to point sources, and elevated background levels away from those sources. In addition, our work has demonstrated that PTR-MS can make reliable measurements of H2S at levels below 1 ppbv.

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Schallhart, Simon, Pekka Rantala, Maija K. Kajos, Juho Aalto, Ivan Mammarella, Taina M. Ruuskanen und Markku Kulmala. „Temporal variation of VOC fluxes measured with PTR-TOF above a boreal forest“. Atmospheric Chemistry and Physics 18, Nr. 2 (23.01.2018): 815–32. http://dx.doi.org/10.5194/acp-18-815-2018.

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Abstract. Between April and June 2013 fluxes of volatile organic compounds (VOCs) were measured in a Scots pine and Norway spruce forest using the eddy covariance (EC) method with a proton transfer reaction time-of-flight (PTR-TOF) mass spectrometer. The observations were performed above a boreal forest at the SMEAR II site in southern Finland.We found a total of 25 different compounds with exchange and investigated their seasonal variations from spring to summer. The majority of the net VOC flux was comprised of methanol, monoterpenes, acetone and butene + butanol. The butene + butanol emissions were concluded to not originate from the forest and, therefore, be anthropogenic. The VOC exchange followed a seasonal trend and the emissions increased from spring to summer. Only three compounds were emitted during the snowmelt while in summer emissions of some 19 VOCs were observed. During the measurement period in April, the emissions were dominated by butene + butanol, while during the start of the growing season and in summer, methanol was the most emitted compound. The main source of methanol was likely the growth of new biomass. During a 21-day period in June, the net VOC flux was 2.1 nmol m−2 s−1. This is on the lower end of PTR-TOF flux measurements from other ecosystems, which range from 2 to 10 nmol m−2 s−1. The EC flux results were compared with surface layer profile measurements, using a proton transfer reaction quadrupole mass spectrometer, which is permanently installed at the SMEAR II site. For the major compounds, the fluxes measured with the two different methods agreed well.

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Cappellin, Luca, Franco Biasioli, Pablo M. Granitto, Erna Schuhfried, Christos Soukoulis, Fabrizio Costa, Tilmann D. Märk und Flavia Gasperi. „On data analysis in PTR-TOF-MS: From raw spectra to data mining“. Sensors and Actuators B: Chemical 155, Nr. 1 (Juli 2011): 183–90. http://dx.doi.org/10.1016/j.snb.2010.11.044.

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40

Yener, Sine, Andrea Romano, Luca Cappellin, Tilmann D. Märk, José Sánchez del Pulgar, Flavia Gasperi, Luciano Navarini und Franco Biasioli. „PTR-ToF-MS characterisation of roasted coffees (C. arabica) from different geographic origins“. Journal of Mass Spectrometry 49, Nr. 9 (September 2014): 929–35. http://dx.doi.org/10.1002/jms.3455.

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Graus, Martin, Markus Müller und Armin Hansel. „High resolution PTR-TOF: Quantification and formula confirmation of VOC in real time“. Journal of the American Society for Mass Spectrometry 21, Nr. 6 (Juni 2010): 1037–44. http://dx.doi.org/10.1016/j.jasms.2010.02.006.

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42

Müller, M., T. Mikoviny und A. Wisthaler. „Detector aging induced mass discrimination and non-linearity effects in PTR-ToF-MS“. International Journal of Mass Spectrometry 365-366 (Mai 2014): 93–97. http://dx.doi.org/10.1016/j.ijms.2013.12.008.

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43

Taiti, C., C. Costa, W. Guidi Nissim, S. Bibbiani, E. Azzarello, E. Masi, C. Pandolfi, F. Pallottino, P. Menesatti und S. Mancuso. „Assessing VOC emission by different wood cores using the PTR-ToF-MS technology“. Wood Science and Technology 51, Nr. 2 (28.09.2016): 273–95. http://dx.doi.org/10.1007/s00226-016-0866-5.

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Papurello, Davide, Silvia Silvestri, Luca Tomasi, Ilaria Belcari, Franco Biasioli und Massimo Santarelli. „Natural Gas Trace Compounds Analysis with Innovative Systems: PTR-ToF-MS and FASTGC“. Energy Procedia 101 (November 2016): 536–41. http://dx.doi.org/10.1016/j.egypro.2016.11.068.

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Cappellin, Luca, Christos Soukoulis, Eugenio Aprea, Pablo Granitto, Nicola Dallabetta, Fabrizio Costa, Roberto Viola, Tilmann D. Märk, Flavia Gasperi und Franco Biasioli. „PTR-ToF-MS and data mining methods: a new tool for fruit metabolomics“. Metabolomics 8, Nr. 5 (04.03.2012): 761–70. http://dx.doi.org/10.1007/s11306-012-0405-9.

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Salvador, Christian Mark, Charles C. K. Chou, Tse-Tsung Ho, Chao-Yang Tsai, Tsung-Ming Tsao, Ming-Jer Tsai und Ta-Chen Su. „Contribution of Terpenes to Ozone Formation and Secondary Organic Aerosols in a Subtropical Forest Impacted by Urban Pollution“. Atmosphere 11, Nr. 11 (16.11.2020): 1232. http://dx.doi.org/10.3390/atmos11111232.

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The highly reactive nature of biogenic volatile organic compounds (BVOCs) impacts the biosphere by acting as a precursor of ozone and aerosols that influence air quality and climate. Here, we assess the influence of BVOCs and their oxidation products on ozone formation and to submicron secondary organic aerosol (SOA) mass in a subtropical forest. A high-resolution proton-transfer-reaction time-of-flight mass spectrometer (PTR-ToF-MS) was employed for the continuous measurement of VOCs. Isoprene, monoterpene, and sesquiterpene mixing ratios in the forest were 0.23, 0.22, and 0.03 ppb, respectively. The total ozone formation potential (OFP) of the terpenes was 12.8 μg m−3, which accounted for only 5.6% of the total OFP. Particle phase bound oxidation products were characterized using a thermal-desorption PTR-ToF-MS. Mass spectra analysis revealed the presence pinonaldehyde, pinonic, norpinonic, and pinic acid in both gas and particle phase. The overall daytime (nighttime) mixing ratio of the oxidized BVOCs in gas phases was 0.062(0.023) ppbv. On the other hand, the mean fraction of the four monoterpene oxidation products in condensed phase was estimated at 42%. Overall, the results of this study evidenced quantitatively the contribution of BVOCs to the total reactivity and SOA mass in the subtropical forest.

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Ni, Qianlin, Iuliia Khomenko, Luigi Gallo, Franco Biasioli und Giovanni Bittante. „Rapid Profiling of the Volatilome of Cooked Meat by PTR-ToF-MS: Characterization of Chicken, Turkey, Pork, Veal and Beef Meat“. Foods 9, Nr. 12 (30.11.2020): 1776. http://dx.doi.org/10.3390/foods9121776.

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This study aimed to compare the volatile organic compound (VOC) profiles of cooked meat from different species. Four burgers were prepared and cooked from each of 100 meat samples obtained from 100 animals of five species/categories (chicken, turkey, pork, veal and beef) sourced from five supermarkets and five local butchers. Two burgers were cooked in a water bath and two were grilled. Direct proton-transfer-reaction time-of-flight mass-spectrometry (PTR-ToF-MS) analysis of the sample headspace yielded 129 mass peaks, 64 of which were tentatively identified. The results showed that turkey and chicken had the largest and the smallest total concentrations of all VOCs, respectively. Of the mammalian meats, veal and beef had greater total VOC concentrations than pork. The proportions of the amounts of all the individual VOCs differed significantly according to species. Additionally, 14 of 17 independent latent explanatory factors (LEFs) identified by multivariate analysis exhibited significant differences between meat species/categories, and therefore helped to characterize them. PTR-ToF-MS has been used for the first time for the rapid and non-invasive profiling of cooked meat of different species/categories. Knowledge of specific VOC profiles paves new avenues for research aimed at characterizing species through sensory description, at authenticating species or at identifying abnormalities or fraud.

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Perraud, V., S. Meinardi, D. R. Blake und B. J. Finlayson-Pitts. „Challenges associated with the sampling and analysis of organosulfur compounds in air using real-time PTR-ToF-MS and off-line GC-FID“. Atmospheric Measurement Techniques Discussions 8, Nr. 12 (15.12.2015): 13157–97. http://dx.doi.org/10.5194/amtd-8-13157-2015.

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Abstract. Organosulfur compounds (OSC) are naturally emitted via various processes involving phytoplankton and algae in marine regions, from animal metabolism and from biomass decomposition inland. These compounds are malodorant and reactive. Their oxidation to methanesulfonic and sulfuric acids leads to the formation and growth of atmospheric particles, which are known to have negative effects on visibility, climate and human health. In order to predict particle formation events, accurate measurements of the OSC precursors are essential. Here, two different approaches, proton-transfer reaction time-of-flight mass spectrometry (PTR-ToF-MS) and canister sampling coupled with GC-FID are compared for both laboratory standards [dimethyl sulfide (DMS), dimethyl disulfide (DMDS), dimethyl trisulfide (DMTS) and methanethiol (MTO)] and for a complex sample. Results show that both techniques produce accurate quantification of DMS. While PTR-ToF-MS provides real-time measurements of all four OSCs individually, significant fragmentation of DMDS and DMTS occurs, which can complicate their identification in complex mixtures. Canister sampling coupled with GC-FID provides excellent sensitivity for DMS, DMDS and DMTS. However, MTO was observed to react on metal surfaces to produce DMDS and, in the presence of hydrogen sulfide, even DMTS. Avoiding metal in sampling systems seems to be necessary for measuring all but dimethyl sulfide in air.

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Li, R., C. Warneke, M. Graus, R. Field, F. Geiger, P. R. Veres, J. Soltis et al. „Measurements of hydrogen sulfide (H<sub>2</sub>S) using PTR-MS: calibration, humidity dependence, inter-comparison and results from field studies in an oil and gas production region“. Atmospheric Measurement Techniques Discussions 7, Nr. 6 (20.06.2014): 6205–43. http://dx.doi.org/10.5194/amtd-7-6205-2014.

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Abstract. Natural gas production is associated with emissions of several trace gases, some of them classified as air toxics. While volatile organic compounds (VOCs) have received much attention, hydrogen sulfide (H2S) can also be of concern due to the known health impacts of exposure to this hazardous air pollutant. Here, we present quantitative, fast time-response measurements of H2S using Proton-Transfer-Reaction Mass-Spectrometry (PTR-MS) instruments. An Ultra-Light-Weight PTR-MS (ULW-PTR-MS) in a mobile laboratory was operated for measurements of VOCs and H2S in a gas and oil field during the Uintah Basin Winter Ozone Study (UBWOS) 2012 campaign. Measurements of VOCs and H2S by a PTR-MS were also made at the Horse Pool ground site in the Uintah Basin during UBWOS 2013. The H2S measurement by PTR-MS is strongly humidity dependent because the proton affinity of H2S is only slightly higher than that of water. The H2S sensitivity of PTR-MS ranged between 0.6–1.4 ncps ppbv−1 (normalized counts per second/parts per billion by volume) during UBWOS 2013. We compare the humidity dependence determined in the laboratory with in-field calibrations and determine the H2S mixing ratios for the mobile and ground measurements. The PTR-MS measurements at Horse Pool are evaluated by comparison with simultaneous H2S measurements using a PTR Time-of-Flight MS (PTR-ToF-MS) and a Picarro cavity ring down spectroscopy (CRDS) instrument for H2S/CH4. On average 0.6 ± 0.3 ppbv H2S was present at Horse Pool during UBWOS 2013. The correlation between H2S and methane enhancements suggests that the source of H2S is associated with oil and gas extraction in the basin. Significant H2S mixing ratios of up to 9 ppmv downwind of storage tanks were observed during the mobile measurements. This study suggests that H2S emissions associated with oil and gas production can lead to short-term high levels close to point sources, and elevated background levels away from those sources. In addition, our work has demonstrated that PTR-MS can make reliable measurements of H2S at levels below 1 ppbv.

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Bsaibes, Sandy, Felix Piel, Valérie Gros, François Truong, Florence Lafouge, Raluca Ciuraru, Pauline Buysse, Julien Kammer, Benjamin Loubet und Michael Staudt. „Monoterpene Chemical Speciation with High Time Resolution Using a FastGC/PTR-MS: Results from the COV3ER Experiment on Quercus ilex“. Atmosphere 11, Nr. 7 (30.06.2020): 690. http://dx.doi.org/10.3390/atmos11070690.

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Monoterpenes (MTs) represent an important family of biogenic volatile organic compounds (BVOCs) in terms of amount and chemical diversity. This family has been extensively studied using gas chromatography (GC) and proton transfer reaction-mass spectrometry (PTR-MS). Upon recent advances with Fast Gas Chromatography (FastGC), it was also commercialized with proton transfer reaction-time of flight-mass spectrometry (PTR-ToF-MS) instruments. The combination of both techniques showed promising results in the near real-time separation of isomers, with the need of further improvements. In this study, a FastGC prototype was coupled to a conventional PTR-MS (PTR-QuadMS). Extensive laboratory experiments were performed, in order to test the system’s performance and to optimize its operational parameters for MT separation. The detection limit was determined to be around 0.8–1.7 ppbv, depending on the MT. The system was afterwards deployed during a three-week field campaign in a mixed holm oak (Quercus ilex) forest known for its important MT emissions. MTs were measured in the incoming and the outgoing air of dynamic enclosures installed on the branches of four different trees. Three chemotypes of holm oak trees could be distinguished showing consistently different proportions of the emitted MTs throughout the measurement campaign: pinene-type, myrcene-type and limonene-type. Measurements showed a systematic diel variation in emissions typical of light and temperature-dependent, de novo-synthesized VOCs. The results demonstrated the feasibility of the FastGC/PTR-MS system for continuous measurements from dynamic chambers in the field, whereas further improvements would be necessary to lower the detection limit for ambient air measurements.

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