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Scientific Articles - PTR-MS Bibliography

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Found 68 results
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2017
[1816] Liu, X., G. L. Huey, R. J. Yokelson, V. Selimovic, I. J. Simpson, M. Müller, J. L. Jimenez, P. Campuzano-Jost, A. J. Beyersdorf, D. R. Blake, et al., "Airborne measurements of western U.S. wildfire emissions: Comparison with prescribed burning and air quality implications", Journal of Geophysical Research: Atmospheres, vol. 122, pp. 6108–6129, jun, 2017.
Abstract
<p>Wildfires emit significant amounts of pollutants that degrade air quality. Plumes from three wildfires in the western U.S. were measured from aircraft during the Studies of Emissions and Atmospheric Composition, Clouds and Climate Coupling by Regional Surveys (SEAC4RS) and the Biomass Burning Observation Project (BBOP), both in summer 2013. This study reports an extensive set of emission factors (EFs) for over 80 gases and 5 components of submicron particulate matter (PM1) from these temperate wildfires. These include rarely, or never before, measured oxygenated volatile organic compounds and multifunctional organic nitrates. The observed EFs are compared with previous measurements of temperate wildfires, boreal forest fires, and temperate prescribed fires. The wildfires emitted high amounts of PM1 (with organic aerosol (OA) dominating the mass) with an average EF that is more than 2 times the EFs for prescribed fires. The measured EFs were used to estimate the annual wildfire emissions of carbon monoxide, nitrogen oxides, total nonmethane organic compounds, and PM1 from 11 western U.S. states. The estimated gas emissions are generally comparable with the 2011 National Emissions Inventory (NEI). However, our PM1 emission estimate (1530 &plusmn; 570 Gg yr&minus;1) is over 3 times that of the NEI PM2.5 estimate and is also higher than the PM2.5 emitted from all other sources in these states in the NEI. This study indicates that the source of OA from biomass burning in the western states is significantly underestimated. In addition, our results indicate that prescribed burning may be an effective method to reduce fine particle emissions.</p>
[1814] Lin, B., Y. Huangfu, N. Lima, B. Jobson, M. Kirk, P. O'Keeffe, S. Pressley, V. Walden, B. Lamb, and D. Cook, "Analyzing the Relationship between Human Behavior and Indoor Air Quality", Journal of Sensor and Actuator Networks, vol. 6, pp. 13, aug, 2017.
Link: http://www.mdpi.com/2224-2708/6/3/13
Abstract
<p>In the coming decades, as we experience global population growth and global aging issues, there will be corresponding concerns about the quality of the air we experience inside and outside buildings. Because we can anticipate that there will be behavioral changes that accompany population growth and aging, we examine the relationship between home occupant behavior and indoor air quality. To do this, we collect both sensor-based behavior data and chemical indoor air quality measurements in smart home environments. We introduce a novel machine learning-based approach to quantify the correlation between smart home features and chemical measurements of air quality, and evaluate the approach using two smart homes. The findings may help us understand the types of behavior that measurably impact indoor air quality. This information could help us plan for the future by developing an automated building system that would be used as part of a smart city.</p>
2016
[1683] Nenadis, N., S. Heenan, M. Z. Tsimidou, and S. van Ruth, "Applicability of PTR-MS in the quality control of saffron", Food Chemistry, vol. 196, pp. 961–967, Apr, 2016.
Link: http://dx.doi.org/10.1016/j.foodchem.2015.10.032
Abstract
<p>{The applicability of the emerging non-destructive technique, proton transfer reaction mass spectrometry (PTR-MS), was explored for the first time in the quality control of saffron. Monitoring of volatile organic compounds (VOCs) was achieved using a minute sample (35 mg). Fresh saffron was stored under selected conditions (25 and 40 &deg;C</p>
[1792] Halliday, H. S., A. M. Thompson, A. Wisthaler, D. R. Blake, R. S. Hornbrook, T. Mikoviny, M. Müller, P. Eichler, E. C. Apel, and A. J. Hills, "Atmospheric benzene observations from oil and gas production in the Denver-Julesburg Basin in July and August 2014", Journal of Geophysical Research: Atmospheres, vol. 121, 2016.
Link: http://onlinelibrary.wiley.com/doi/10.1002/2016JD025327/abstract
Abstract
<p>High time resolution measurements of volatile organic compounds (VOCs) were collected using a proton-transfer-reaction quadrupole mass spectrometry (PTR-QMS) instrument at the Platteville Atmospheric Observatory (PAO) in Colorado to investigate how oil and natural gas (O&amp;NG) development impacts air quality within the Wattenburg Gas Field (WGF) in the Denver-Julesburg Basin. The measurements were carried out in July and August 2014 as part of NASA&#39;s &ldquo;Deriving Information on Surface Conditions from Column and Vertically Resolved Observations Relevant to Air Quality&rdquo; (DISCOVER-AQ) field campaign. The PTR-QMS data were supported by pressurized whole air canister samples and airborne vertical and horizontal surveys of VOCs. Unexpectedly high benzene mixing ratios were observed at PAO at ground level (mean benzene&thinsp;=&thinsp;0.53 ppbv, maximum benzene&thinsp;=&thinsp;29.3 ppbv), primarily at night (mean nighttime benzene&thinsp;=&thinsp;0.73 ppbv). These high benzene levels were associated with southwesterly winds. The airborne measurements indicate that benzene originated from within the WGF, and typical source signatures detected in the canister samples implicate emissions from O&amp;NG activities rather than urban vehicular emissions as primary benzene source. This conclusion is backed by a regional toluene-to-benzene ratio analysis which associated southerly flow with vehicular emissions from the Denver area. Weak benzene-to-CO correlations confirmed that traffic emissions were not responsible for the observed high benzene levels. Previous measurements at the Boulder Atmospheric Observatory (BAO) and our data obtained at PAO allow us to locate the source of benzene enhancements between the two atmospheric observatories. Fugitive emissions of benzene from O&amp;NG operations in the Platteville area are discussed as the most likely causes of enhanced benzene levels at PAO.</p>
2015
[1582] Beale, R., J. L. Dixon, T. J. Smyth, and P. D. Nightingale, "Annual study of oxygenated volatile organic compounds in UK shelf waters", Marine Chemistry, vol. 171, pp. 96¬106, Apr, 2015.
Link: http://dx.doi.org/10.1016/j.marchem.2015.02.013
Abstract
We performed an annual study of oxygenated volatile organic compound (OVOC) seawater concentrations at a site off Plymouth, UK in the Western English Channel over the period of February 2011–March 2012. Acetone concentrations ranged from 2–10 nM (nanomole/L) in surface waters with a maximum observed in summer. Concentrations correlated positively with net shortwave radiation and UV light, suggestive of photochemically linked acetone production. We observed a clear decline in acetone concentrations below the mixed layer. Acetaldehyde varied between 4–37 nM in surface waters with higher values observed in autumn and winter. Surface concentrations of methanol ranged from 16–78 nM, but no clear annual cycle was observed. Methanol concentrations exhibited considerable inter-annual variability. We estimate consistent deposition to the sea surface for acetone and methanol but that the direction of the acetaldehyde flux varies during the year
[1612] Feilberg, A., P. Bildsoe, and T. Nyord, "Application of PTR-MS for measuring odorant emissions from soil application of manure slurry.", Sensors (Basel), vol. 15, pp. 1148–1167, 2015.
Link: http://dx.doi.org/10.3390/s150101148
Abstract
<p>Odorous volatile organic compounds (VOC) and hydrogen sulfide (H2S) are emitted together with ammonia (NH3) from manure slurry applied as a fertilizer, but little is known about the composition and temporal variation of the emissions. In this work, a laboratory method based on dynamic flux chambers packed with soil has been used to measure emissions from untreated pig slurry and slurry treated by solid-liquid separation and ozonation. Proton-transfer-reaction mass spectrometry (PTR-MS) was used to provide time resolved data for a range of VOC, NH3 and H2S. VOC included organic sulfur compounds, carboxylic acids, phenols, indoles, alcohols, ketones and aldehydes. H2S emission was remarkably observed to take place only in the initial minutes after slurry application, which is explained by its high partitioning into the air phase. Long-term odor effects are therefore assessed to be mainly due to other volatile compounds with low odor threshold values, such as 4-methylphenol. PTR-MS signal assignment was verified by comparison to a photo-acoustic analyzer (NH3) and to thermal desorption GC/MS (VOC). Due to initial rapid changes in odorant emissions and low concentrations of odorants, PTR-MS is assessed to be a very useful method for assessing odor following field application of slurry. The effects of treatments on odorant emissions are discussed.</p>
[1761] Misztal, P.K.., C.N.. Hewitt, J.. Wildt, J.D.. Blande, A.S.D.. Eller, S.. Fares, D.R.. Gentner, J.B.. Gilman, M.. Graus, J.. Greenberg, et al., "Atmospheric benzenoid emissions from plants rival those from fossil fuels", Scientific Reports, vol. 5, pp. 12064, Jul, 2015.
Link: http://dx.doi.org/10.1038/srep12064
Abstract
<p>Despite the known biochemical production of a range of aromatic compounds by plants and the presence of benzenoids in floral scents, the emissions of only a few benzenoid compounds have been reported from the biosphere to the atmosphere. Here, using evidence from measurements at aircraft, ecosystem, tree, branch and leaf scales, with complementary isotopic labeling experiments, we show that vegetation (leaves, flowers, and phytoplankton) emits a wide variety of benzenoid compounds to the atmosphere at substantial rates. Controlled environment experiments show that plants are able to alter their metabolism to produce and release many benzenoids under stress conditions. The functions of these compounds remain unclear but may be related to chemical communication and protection against stress. We estimate the total global secondary organic aerosol potential from biogenic benzenoids to be similar to that from anthropogenic benzenoids (&nbsp;10&thinsp;Tg y&minus;1), pointing to the importance of these natural emissions in atmospheric physics and chemistry.</p>
2014
[1478] Schmidberger, T., R. Gutmann, K. Bayer, J. Kronthaler, and R. Huber, "Advanced online monitoring of cell culture off-gas using proton transfer reaction mass spectrometry", Biotechnology Progress, pp. n/a–n/a, 2014.
Link: http://dx.doi.org/10.1002/btpr.1853
Abstract
<p>Mass spectrometry has been frequently applied to monitor the O2 and CO2 content in the off-gas of animal cell culture fermentations. In contrast to classical mass spectrometry the proton transfer reaction mass spectrometry (PTR-MS) provides additional information of volatile organic compounds by application of a soft ionization technology. Hence, the spectra show less fragments and can more accurately assigned to particular compounds. In order to discriminate between compounds of non-metabolic and metabolic origin cell free experiments and fed-batch cultivations with a recombinant CHO cell line were conducted. As a result, in total eight volatiles showing high relevance to individual cultivation or cultivation conditions could be identified. Among the detected compounds methanethiol, with a mass-to-charge ratio of 49, qualifies as a key candidate in process monitoring due to its strong connectivity to lactate formation. Moreover, the versatile and complex data sets acquired by PTR MS provide a valuable resource for statistical modeling to predict non direct measurable parameters. Hence, partial least square regression was applied to the complete spectra of volatiles measured and important cell culture parameters such as viable cell density estimated (R2&thinsp;=&thinsp;0.86). As a whole, the results of this study clearly show that PTR-MS provides a powerful tool to improve bioprocess-monitoring for mammalian cell culture. Thus, specific volatiles emitted by cells and measured online by the PTR-MS and complex variables gained through statistical modeling will contribute to a deeper process understanding in the future and open promising perspectives to bioprocess control. &copy; 2014 American Institute of Chemical Engineers Biotechnol. Prog., 2014</p>
[1516] Misztal, P.. K., T.. Karl, R.. Weber, H.. H. Jonsson, A.. B. Guenther, and A.. H. Goldstein, "Airborne flux measurements of biogenic volatile organic compounds over California", Atmospheric Chemistry and Physics Discussions, vol. 14, pp. 7965–8013, Mar, 2014.
Link: http://www.atmos-chem-phys-discuss.net/14/7965/2014/acpd-14-7965-2014.html
Abstract
<p>Biogenic Volatile Organic Compound (BVOC) fluxes were measured onboard the CIRPAS Twin Otter aircraft as part of the California Airborne BVOC Emission Research in Natural Ecosystem Transects (CABERNET) campaign during June 2011. The airborne virtual disjunct eddy covariance (AvDEC) approach used measurements from a PTR-MS and a wind radome probe to directly determine fluxes of isoprene, MVK + MAC, methanol, monoterpenes, and MBO over 10 000 km of flight paths focusing on areas of California predicted to have the largest emissions of isoprene. The Fast Fourier Transform (FFT) approach was used to calculate fluxes over long transects of more than 15 km, most commonly between 50 and 150 km. The Continuous Wavelet Transformation (CWT) approach was used over the same transects to also calculate &quot;instantaneous&quot; fluxes with localization of both frequency and time independent of non-stationarities. Vertical flux divergence of isoprene is expected due to its relatively short lifetime and was measured directly using &quot;racetrack&quot; profiles at multiple altitudes. It was found to be linear and in the range 5% to 30% depending on the ratio of aircraft altitude to PBL height (z / zi). Fluxes were generally measured by flying consistently at 400 &plusmn; 50 m (a.g.l.) altitude, and extrapolated to the surface according to the determined flux divergence. The wavelet-derived surface fluxes of isoprene averaged to 2 km spatial resolution showed good correspondence to Basal Emission Factor (BEF) landcover datasets used to drive biogenic VOC (BVOC) emission models. The surface flux of isoprene was close to zero over Central Valley crops and desert shrublands, but was very high (up to 15 mg m&minus;2 h&minus;1) above oak woodlands, with clear dependence of emissions on temperature and oak density. Isoprene concentrations of up to 8 ppb were observed at aircraft height on the hottest days and over the dominant source regions. While isoprene emissions from agricultural crop regions, shrublands, and coniferous forests were extremely low, high concentrations of methanol and monoterpenes were found above some of these regions. These observations demonstrate the ability to measure fluxes from specific sources by eddy covariance from an aircraft, and suggest the utility of measurements using fast response chemical sensors to constrain emission inventories and map out source distributions for a much broader array of trace gases than was observed in this study. This paper reports the first regional direct eddy covariance fluxes of isoprene. The emissions of VOCs measured from aircraft with 2 km spatial resolution can quantify the distribution of major sources providing the observations required for testing statewide emission inventories of these important trace gases. These measurements will be used in a future study to assess BVOC emission models and their driving variable datasets.</p>
[1560] Jankowski, M. Jan, R. Olsen, C. Nielsen, Y. Thomassen, and P. Molander, "The applicability of proton transfer reaction-mass spectrometry (PTR-{MS}) for determination of isocyanic acid ({ICA}) in work room atmospheres", Environmental Science: Processes & Impacts, 2014.
Link: http://dx.doi.org/10.1039/C4EM00363B
Abstract
<p>A method is presented for the real-time quantitative determination of isocyanic acid (ICA) in air using proton transfer reaction-mass spectrometry (PTR-MS). Quantum mechanical calculations were performed to establish the ion-polar molecule reaction rate of ICA and other isocyanates. The PTR-MS was calibrated against different ICA air concentrations and humidity conditions using Fourier transform-infrared spectroscopy (FT-IR) as quantitative reference. Based on these experiments a simple humidity dependant model was derived for correction of the PTR-MS response for ICA. The corrected PTR-MS data was linearly correlated (R2 &gt; 0.99) with the data acquired by FT-IR. The PTR-MS instrumental limit of detection (LOD) for ICA was 2.3 ppb. Humid atmospheres resulted in LODs of 3.4 and 7.8 ppb, at an absolute humidity (AH) of 4.0 and 15.5 g m-3, respectively. Furthermore, off-line sampling using denuder and impinger samplers using di-n-butylamine (DBA) as derivatization reagent was compared with PTR-MS measurements in a dynamically generated standard ICA atmosphere. Denuder (n = 4) and impinger (n = 4) sampling subsequent to liquid chromatography mass spectrometry (LC-MS) determination compared to corrected PTR-MS data resulted in recoveries of 79.6 (8.1 % RSD) and 99.9 (9.3 % RSD) %, respectively. Measurements of ICA from thermally decomposed cured 1,6-hexamethylene diisocyanate (HDI)-paint was performed used PTR-MS and denuder (n = 3) sampling. The relation between the average ICA responses using denuders (34.4 ppb) and PTR-MS (42.6 ppb) was 80.6 %, which coincided well with the relative recovery obtained from the controlled laboratory experiments using dynamically generated ICA atmospheres (79.6 %). The variability in ICA air concentration during the welding process (170 % RSDPTR-MS) illustrated the need for real-time measurements.</p>
[1636] Jankowski, M. Jan, R. Olsen, C. Jørgen Nielsen, Y. Thomassen, and P. Molander, "The applicability of proton transfer reaction-mass spectrometry (PTR-MS) for determination of isocyanic acid (ICA) in work room atmospheres.", Environ Sci Process Impacts, vol. 16, pp. 2423–2431, 2014.
Link: http://dx.doi.org/10.1039/c4em00363b
Abstract
<p>A method is presented for the real-time quantitative determination of isocyanic acid (ICA) in air using proton transfer reaction-mass spectrometry (PTR-MS). Quantum mechanical calculations were performed to establish the ion-polar molecule reaction rate of ICA and other isocyanates. The PTR-MS was calibrated against different ICA air concentrations and humidity conditions using Fourier transform-infrared spectroscopy (FT-IR) as quantitative reference. Based on these experiments a simple humidity dependant model was derived for correction of the PTR-MS response for ICA. The corrected PTR-MS data was linearly correlated (R(2) &gt; 0.99) with the data acquired by FT-IR. The PTR-MS instrumental limit of detection (LOD) for ICA was 2.3 ppb. Humid atmospheres resulted in LODs of 3.4 and 7.8 ppb, at an absolute humidity (AH) of 4.0 and 15.5 g m(-3), respectively. Furthermore, off-line sampling using denuder and impinger samplers using di-n-butylamine (DBA) as derivatization reagent was compared with PTR-MS measurements in a dynamically generated standard ICA atmosphere. Denuder (n = 4) and impinger (n = 4) sampling subsequent to liquid chromatography mass spectrometry (LC-MS) determination compared to corrected PTR-MS data resulted in recoveries of 79.6 (8.1% RSD) and 99.9 (9.3% RSD) %, respectively. Measurements of ICA from thermally decomposed cured 1,6-hexamethylene diisocyanate (HDI)-paint was performed using PTR-MS and denuder (n = 3) sampling. The relation between the average ICA responses using denuders (34.4 ppb) and PTR-MS (42.6 ppb) was 80.6%, which coincided well with the relative recovery obtained from the controlled laboratory experiments using dynamically generated ICA atmospheres (79.6%). The variability in ICA air concentration during the welding process (170% RSDPTR-MS) illustrated the need for real-time measurements.</p>
[1532] Schripp, T.., S.. Etienne, C.. Fauck, F.. Fuhrmann, L.. Märk, and T.. Salthammer, "Application of proton-transfer-reaction-mass-spectrometry for Indoor Air Quality research", Indoor Air, vol. 24, pp. 178–189, 2014.
Link: http://dx.doi.org/10.1111/ina.12061
Abstract
<p>In the field of Indoor Air Quality research, the measurement of volatile organic compounds (VOCs) demands instruments that are rapid, mobile, robust, highly sensitive and allow for simultaneous monitoring of multiple compounds. These instruments should also compensate for possible interferences from permanent gases and air humidity. Proton-transfer-reaction-mass-spectrometry (PTR-MS) has proved to be a valuable and promising technique that fits the mentioned requirements for a suitable online measuring device. In this study, five exemplary applications of PTR-MS are described: (i) release of paint additives during drying process, (ii) emission of VOCs from active hardcopy devices, (iii) reference material evaluation, (iv) diffusion studies, and (v) emission testing of building products. The examples are selected to illustrate possibilities and limitations of the PTR technique in this field of research. The quadruple-based PTR-QMS was able to determine the emission characteristics during the experiments, especially in case of depleting emission sources (e.g., reference material). This allows for chemometrical analysis of the measured release patterns and detection of underlying processes. However, PTR-QMS reaches a functional limit in case of compound identification. If identification of VOCs is necessary, the measurements need to be accompanied by GC/MS analytics or a PTR instrument with higher mass-resolution (e.g., PTR-TOF-MS).</p>
[1548] Aprea, E., L. Cappellin, F. Gasperi, F. Morisco, V. Lembo, A. Rispo, R. Tortora, P. Vitaglione, N. Caporaso, and F. Biasioli, "Application of PTR-TOF-{MS} to investigate metabolites in exhaled breath of patients affected by coeliac disease under gluten free diet", Journal of Chromatography B, vol. 966, pp. 208–213, Sep, 2014.
Link: http://dx.doi.org/10.1016/j.jchromb.2014.02.015
Abstract
<p>Coeliac disease (CD) is a common chronic inflammatory disorder of the small bowel induced in genetically susceptible people by the exposure to gliadin gluten. Even though several tests are available to assist the diagnosis, CD remains a biopsy-defined disorder, thus any non-invasive or less invasive diagnostic tool may be beneficial. The analysis of volatile metabolites in exhaled breath, given its non-invasive nature, is particularly promising as a screening tool of disease in symptomatic or non-symptomatic patients. In this preliminary study the proton transfer reaction time of flight mass spectrometry coupled to a buffered end-tidal on-line sampler to investigate metabolites in the exhaled breath of patients affected by coeliac disease under a gluten free diet was applied. Both H3O+ or NO+ were used as precursor ions. In our investigation no differences were found in the exhaled breath of CD patients compared to healthy controls. In this study, 33 subjects were enrolled: 16 patients with CD, all adhering a gluten free diet, and 17 healthy controls. CD patients did not show any symptom of the disease at the time of breath analysis; thus the absence of discrimination from healthy controls was not surprising.</p>
[1610] Tres, A., S. P. Heenan, and S. { van Ruth}, "Authentication of dried distilled grain with solubles (DDGS) by fatty acid and volatile profiling.", Lebenson Wiss Technol, vol. 59, pp. 215–221, Nov, 2014.
Link: http://dx.doi.org/10.1016/j.lwt.2014.05.044
Abstract
<p>Demand for ethanol substituted fuels from the utilisation of cereal based biofuel has resulted in an over production of dried distillers grains with solubles (DDGS) that are now readily available on the animal feed market. With this rapid emerging availability comes potential variability in the nutritional value of DDGS and possible risks of feed contaminants. Subsequently, the authentication and traceability of alternative animal feed sources is of high priority. In this study and as part of the EU research project &quot;Quality and Safety of Feeds and Food for Europe (QSAFFE FP7-KBBE-2010-4) an attempt was made to classify the geographical origin of cereal grains used in the production of DDGS material. DDGS material of wheat and corn origin were obtained from Europe, China, and the USA. Fatty acid profiles and volatile fingerprints were assessed by gas chromatography flame ionisation (GC-FID) and rapid proton transfer reaction mass spectrometry (PTR-MS) respectively. Chemometric analysis of fatty acid profiles and volatile fingerprints allowed for promising classifications of cereals used in DDGS material by geographical and botanical origin and enabled visual representation of the data. This objective analytical approach could be adapted for routine verification of cereal grains used in the production of DDGS material.</p>
2013
[Park2013] Park, J-H.., A.. H. Goldstein, J.. Timkovsky, S.. Fares, R.. Weber, J.. Karlik, and R.. Holzinger, "Active atmosphere-ecosystem exchange of the vast majority of detected volatile organic compounds.", Science, vol. 341, no. 6146: Department of Environmental Science, Policy, and Management, University of California at Berkeley, Berkeley, CA 94720, USA., pp. 643–647, Aug, 2013.
Link: http://nature.berkeley.edu/ahg/pubs/Park%20et%20al%20Science%202013.pdf
Abstract
<p>Numerous volatile organic compounds (VOCs) exist in Earth&#39;s atmosphere, most of which originate from biogenic emissions. Despite VOCs&#39; critical role in tropospheric chemistry, studies for evaluating their atmosphere-ecosystem exchange (emission and deposition) have been limited to a few dominant compounds owing to a lack of appropriate measurement techniques. Using a high-mass resolution proton transfer reaction-time of flight-mass spectrometer and an absolute value eddy-covariance method, we directly measured 186 organic ions with net deposition, and 494 that have bidirectional flux. This observation of active atmosphere-ecosystem exchange of the vast majority of detected VOCs poses a challenge to current emission, air quality, and global climate models, which do not account for this extremely large range of compounds. This observation also provides new insight for understanding the atmospheric VOC budget.</p>
[1455] Schmidberger, T., and R. Huber, "Advanced off-gas measurement using proton transfer reaction mass spectrometry to predict cell culture parameters", BMC Proceedings, vol. 7, pp. P14, 2013.
Link: http://www.biomedcentral.com/1753-6561/7/S6/P14
Abstract
<p>Mass spectrometry is a well-known technology to detect O2 and CO2 in the off-gas of cell culture fermentations. In contrast to classical mass spectrometers, the proton transfer reaction mass spectrometer (PTR MS) enables the noninvasive analysis of a broad spectrum of volatile organic compounds (VOCs) in real time. The thereby applied soft ionization technology generates spectra of less fragmentation and facilitates their interpretation. This gave us the possibility to identify process relevant compounds in the bioreactor off-gas stream in addition to O2 and CO2. In our study the PTR-MS technology was applied for the first time to monitor volatile organic compounds (VOC) and to predict cell culture parameters in an industrial mammalian cell culture process.</p>
[1514] Karl, T.., P.. K. Misztal, H.. H. Jonsson, S.. Shertz, A.. H. Goldstein, and A.. B. Guenther, "Airborne Flux Measurements of BVOCs above Californian Oak Forests: Experimental Investigation of Surface and Entrainment Fluxes, OH Densities, and Damköhler Numbers", J. Atmos. Sci., vol. 70, pp. 3277–3287, Oct, 2013.
Link: http://nature.berkeley.edu/ahg/pubs/Karl et al 2013 JAS.pdf
Abstract
<p>Airborne flux measurements of isoprene were performed over the Californian oak belts surrounding the Central Valley. The authors demonstrate for the first time 1) the feasibility of airborne eddy covariance measurements of reactive biogenic volatile organic compounds; 2) the effect of chemistry on the vertical transport of reactive species, such as isoprene; and 3) the applicability of wavelet analysis to estimate regional fluxes of biogenic volatile organic compounds. These flux measurements demonstrate that instrumentation operating at slower response times (e.g., 1&ndash;5 s) can still be used to determine eddy covariance fluxes in the mixed layer above land, where typical length scales of 0.5&ndash;3 km were observed. Flux divergence of isoprene measured in the planetary boundary layer (PBL) is indicative of OH densities in the range of 4&ndash;7 &times; 106 molecules per cubic centimeter and allows extrapolation of airborne fluxes to the surface with Damköhler numbers (ratio between the mixing time scale and the chemical time scale) in the range of 0.3&ndash;0.9. Most of the isoprene is oxidized in the PBL with entrainment fluxes of about 10% compared to the corresponding surface fluxes. Entrainment velocities of 1&ndash;10 cm s&minus;1 were measured. The authors present implications for parameterizing PBL schemes of reactive species in regional and global models.</p>
[1443] Veres, P. R., P. Faber, F. Drewnick, J. Lelieveld, and J. Williams, "Anthropogenic sources of VOC in a football stadium: Assessing Human Emissions in the Atmosphere", Atmospheric Environment, 2013.
Link: http://www.sciencedirect.com/science/article/pii/S1352231013004494
Abstract
<p>Measurements of gas-phase volatile organic compounds (VOCs), aerosol composition, carbon dioxide (CO2), and ozone (O3) were made inside Coface Arena in Mainz, Germany (49&deg;59&prime;3&Prime;N, 8&deg;13&prime;27&Prime;E) during a football match on April 20 2012. The VOC measurements were performed with a proton-transfer-reaction time-of-flight mass spectrometer (PTR-TOF-MS). Observed VOCs could be classified into several distinct source categories including (1) human respiration/breath, (2) ozonolysis of skin oils, and (3) cigarette smoke/combustion. In this work, we present a detailed discussion on the scale and potential impacts of VOCs emitted as a result of these sources and their contributions on local and larger scales. Human emissions of VOCs have a negligible contribution to the global atmospheric budget (&sim;1% or less) for all those quantified in this study. However, fluxes as high as 0.02 g m&minus;2 h&minus;1 and 2 &times; 10&minus;4 g m&minus;2 h&minus;1, for ethanol and acetone respectively are observed, suggesting the potential for significant impact on local air chemistry and perhaps regional scales. This study suggests that even in outdoor environments, situations exist where VOCs emitted as a result of human presence and activity are an important component of local air chemistry.</p>
[Schmidberger2013] Schmidberger, T.., R.. Gutmann, and R.. Huber, "Application of PTR-MS in mammalian cell culture", 6th International PTR-MS Conference on Proton Transfer Reaction Mass Spectrometry and Its Applications, pp. 39, 2013.
Link: http://www.ionicon.com/sites/default/files/uploads/doc/contributions_ptr_ms_Conference_6.pdf
Abstract
Mass spectrometry is a well-known technology to detect O2 and CO2 in the off-gas of cell culture fermentations. In contrast to classical spectrometers, the proton transfer reaction mass spectrometer (PTR-MS) applies a very soft ionization strategy and therefore the spectra show less fragments and are easier to interpret. In our study we applied the PTR-MS technology to monitor volatile organic compounds (VOC) in mammalian cell culture processes. Interesting masses were identified and correlations between PTR-MS data and off-line parameters will be presented.
[Sulzer2013a] Sulzer, P., B. Agarwal, S. Juerschik, M. Lanza, A. Jordan, E. Hartungen, G. Hanel, L. Märk, T. D. Märk, R. González-Méndez, et al., "Applications of switching reagent ions in proton transfer reaction mass spectrometric instruments for the improved selectivity of explosive compounds", International Journal of Mass Spectrometry, vol. 354–355: Elsevier, 2013.
Link: http://www.sciencedirect.com/science/article/pii/S1387380613001735
Abstract
<p>Here we demonstrate the use of a switchable reagent ion proton transfer reaction mass spectrometry (SRI-PTR-MS) instrument to improve the instrument&#39;s selectivity for the detection of the explosive compounds 2,4,6 trinitrotoluene (TNT), 1,3,5 trinitrobenzene (TNB), pentaerythritol tetranitrate (PETN), and cyclotrimethylenetrinitramine (RDX). Selectivity is improved owing to the production of different product ions resulting from changes in the reagent ion-molecule chemistry. To be of use as an analytical tool for homeland security applications, it is important that the reagent ions (and hence product ions) can be rapidly changed (within seconds) from H3O+ to another dominant ion species if the technology is to be acceptable. This paper presents measurements that show how it is possible to rapidly switch the reagent ion from H3O+ to either O2+ or NO+ to enhance selectivity for the detection of the four explosives named above. That switching reagent ions can be done quickly results from the fact that the recombination energies of O2+ and NO+ are less than the ionisation potential of H2O, i.e. charge transfer cannot occur which otherwise would result in ions that can react efficiently with water (e.g. H2O+ + H2O &rarr; H3O+ + OH) leading to H3O+ becoming the dominant reagent ion. Reaction processes observed are non-dissociative charge transfer (O2+ with TNT and TNB), dissociative charge transfer (O2+ with TNT) and adduct formation (NO+ with PETN and RDX). O2+ is found to be unreactive with PETN and RDX, and under the conditions operating in the reaction region of the PTR-MS only a low signal associated with NO+&middot;TNT was observed. No NO+&middot;TNB was detected.</p>
[1497] Yang, M.., P.. D. Nightingale, R.. Beale, P.. S. Liss, B.. Blomquist, and C.. Fairall, "Atmospheric deposition of methanol over the Atlantic Ocean", Proceedings of the National Academy of Sciences, vol. 110, pp. 20034–20039, Dec, 2013.
Link: http://dx.doi.org/10.1073/pnas.1317840110
Abstract
<p>In the troposphere, methanol (CH3OH) is present ubiquitously and second in abundance among organic gases after methane. In the surface ocean, methanol represents a supply of energy and carbon for marine microbes. Here we report direct measurements of air&ndash;sea methanol transfer along a &sim;10,000-km north&ndash;south transect of the Atlantic. The flux of methanol was consistently from the atmosphere to the ocean. Constrained by the aerodynamic limit and measured rate of air&ndash;sea sensible heat exchange, methanol transfer resembles a one-way depositional process, which suggests dissolved methanol concentrations near the water surface that are lower than what were measured at &sim;5 m depth, for reasons currently unknown. We estimate the global oceanic uptake of methanol and examine the lifetimes of this compound in the lower atmosphere and upper ocean with respect to gas exchange. We also constrain the molecular diffusional resistance above the ocean surface&mdash;an important term for improving air&ndash;sea gas exchange models.</p>
2012
[Gutmann2012] Gutmann, R.., M.. Luchner, J.. Herbig, A.. Hansel, K.. Bayer, and G.. Striedner, "Advanced bioprocess monitoring by implementation of Proton Transfer Reaction - Mass Spectrometry (PTR-MS) for measurement of volatile components in the bioreactor", ACIB, Book of abstracts, vol. -, pp. -, 2012.
[Wonaschuetz2012] Wonaschuetz, A., A. Sorooshian, B. Ervens, P. Y. Chuang, G. Feingold, S. M. Murphy, J. de Gouw, C. Warneke, and H. H. Jonsson, "Aerosol and gas re-distribution by shallow cumulus clouds: An investigation using airborne measurements", Journal of Geophysical Research: Atmospheres, vol. 117, no. D17, pp. n/a–n/a, 2012.
Link: http://dx.doi.org/10.1029/2012JD018089
Abstract
Aircraft measurements during the 2006 Gulf of Mexico Atmospheric Composition and Climate Study (GoMACCS) are used to examine the influence of shallow cumulus clouds on vertical profiles of aerosol chemical composition, size distributions, and secondary aerosol precursor gases. The data show signatures of convective transport of particles, gases and moisture from near the surface to higher altitudes, and of aqueous-phase production of aerosol mass (sulfate and organics) in cloud droplets and aerosol water. In cloudy conditions, the average aerosol volume concentration at an altitude of 2850 m, above typical cloud top levels, was found to be 34% of that at 450 m; for clear conditions, the same ratio was 13%. Both organic and sulfate mass fractions were on average constant with altitude (around 50%); however, the ratio of oxalate to organic mass increased with altitude (from 1% at 450 m to almost 9% at 3450 m), indicative of the influence of in-cloud production on the vertical abundance and characteristics of secondary organic aerosol (SOA) mass. A new metric termed “residual cloud fraction� is introduced as a way of quantifying the “cloud processing history� of an air parcel. Results of a parcel model simulating aqueous phase production of sulfate and organics reproduce observed trends and point at a potentially important role of SOA production, especially oligomers, in deliquesced aerosols. The observations emphasize the importance of shallow cumulus clouds in altering the vertical distribution of aerosol properties that influence both their direct and indirect effect on climate.
[Aprea2012] Aprea, E., F. Morisco, F. Biasioli, P. Vitaglione, L. Cappellin, C. Soukoulis, V. Lembo, F. Gasperi, G. D'Argenio, V. Fogliano, et al., "Analysis of breath by proton transfer reaction time of flight mass spectrometry in rats with steatohepatitis induced by high-fat diet.", J Mass Spectrom, vol. 47, no. 9: IASMA Research and Innovation Centre, Fondazione Edmund Mach, Food Quality and Nutrition Department, Via E. Mach, 1, 38010, S. Michele a/A, Italy. eugenio.aprea@iasma.it, pp. 1098–1103, Sep, 2012.
Link: http://dx.doi.org/10.1002/jms.3009
Abstract
Breath testing has been largely used as a diagnostic tool, but the difficulties in data interpretation and sample collection have limited its application. We developed a fast (< 20?s), on-line, non-invasive method for the collection and analysis of exhaled breath in awake rats based on proton transfer reaction time of flight mass spectrometry (PTR-ToF-MS) and applied it to investigate possible relationships between pathologies induced by dietary regime and breath composition. As a case study, we investigated rats with dietary induced non-alcoholic steatohepatitis (NASH) and modifications induced by coffee addition to the diet. We considered two different diets (standard and high fat) complemented with two different drinking possibilities (water or decaffeinated coffee) for a total of four groups with four rats each. Several spectrometric peaks were reliable markers for both dietary fat content and coffee supplementation. The high resolution and accuracy of PTR-ToF-MS allowed the identification of related compounds such as methanol, dimethyl sulphide, dimethyl sulphone and ammonia. In conclusion, the rapid and minimally invasive breath analysis of awake rats permitted the identification of markers related to diet and specific pathologic conditions and provided a useful tool for broader metabolic investigations.
[1613] Stefels, J., G. Carnat, J. W. H. Dacey, T. Goossens, T. M. J. Elzenga, and J-L. Tison, "The analysis of dimethylsulfide and dimethylsulfoniopropionate in sea ice: Dry-crushing and melting using stable isotope additions", Marine Chemistry, vol. 128-129, pp. 34–43, Jan, 2012.
Link: http://dx.doi.org/10.1016/j.marchem.2011.09.007
Abstract
<p>Sea ice is thought to be an important source of the climate-active gas dimethylsulfide (DMS), since extremely high concentrations of its precursor dimethylsulfoniopropionate (DMSP) have been found associated with high algal biomass. Accurate measurements of DMS and associated compounds in sea ice were until now not possible due to difficulties associated with the unavoidable melting process before analysis. Here we present and evaluate two methods to analyze DMS and DMSP in sea-ice cores accurately. The first, describes the dry-crushing method, which has its focus on the volatile compound DMS. A sub-sample of deeply frozen (&lt;&minus;30 &deg;C) ice is crushed in a stainless steel vessel and the released gas phase is analyzed directly for DMS. The remaining ice is subsequently analyzed for its total DMSP content. With this method, DMS and DMSP profiles can be resolved even in ice cores stored deeply frozen for two years. The second method, involves a melting procedure, during which the conversion of compounds is monitored by adding differently deuterated isotopes of DMS and DMSP. Natural concentrations and stable isotopes of DMS and DMSP are simultaneously analyzed on a Proton-Transfer-Reaction Mass Spectrometer (PTR-MS). Loss and conversion rates of the artificial isotopes are used to reconstruct the original concentrations of DMS and DMSP in ice and give important information on potential dynamical processes in sea-ice communities. It is concluded that in stored cores, the dry-crushing method provides the best results when the aim of the study is to differentiate between DMS and DMSP. When direct processing and analysis of the samples is possible, the isotope-addition method has the potential of providing concentrations of all S-compounds, including dissolved and particulate fractions. Moreover, it is suitable for the determination of process rates within the S-cycle.</p>

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Selected PTR-MS related Reviews

F. Biasioli, C. Yeretzian, F. Gasperi, T. D. Märk: PTR-MS monitoring of VOCs and BVOCs in food science and technology, Trends in Analytical Chemistry 30 (7) (2011).
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J. de Gouw, C. Warneke, T. Karl, G. Eerdekens, C. van der Veen, R. Fall: Measurement of Volatile Organic Compounds in the Earth's Atmosphere using Proton-Transfer-Reaction Mass Spectrometry. Mass Spectrometry Reviews, 26 (2007), 223-257.
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W. Lindinger, A. Hansel, A. Jordan: Proton-transfer-reaction mass spectrometry (PTR–MS): on-line monitoring of volatile organic compounds at pptv levels, Chem. Soc. Rev. 27 (1998), 347-375.
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Lists with PTR-MS relevant publications of the University of Innsbruck can be found here: Atmospheric and indoor air chemistry, IMR, Environmental Physics and Nano-Bio-Physics

 

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