Articles | Volume 16, issue 7
https://doi.org/10.5194/acp-16-4401-2016
© Author(s) 2016. This work is distributed under
the Creative Commons Attribution 3.0 License.
the Creative Commons Attribution 3.0 License.
https://doi.org/10.5194/acp-16-4401-2016
© Author(s) 2016. This work is distributed under
the Creative Commons Attribution 3.0 License.
the Creative Commons Attribution 3.0 License.
Technical note
| 
11 Apr 2016
Technical note |
| 11 Apr 2016
Technical Note: Development of chemoinformatic tools to enumerate functional groups in molecules for organic aerosol characterization
Giulia Ruggeri
ENAC/IIE Swiss Federal Institute of Technology Lausanne (EPFL), Lausanne, Switzerland
Satoshi Takahama
CORRESPONDING AUTHOR
ENAC/IIE Swiss Federal Institute of Technology Lausanne (EPFL), Lausanne, Switzerland
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Satoshi Takahama and Giulia Ruggeri
Atmos. Chem. Phys., 17, 4433–4450, https://doi.org/10.5194/acp-17-4433-2017, https://doi.org/10.5194/acp-17-4433-2017, 2017
Short summary
Short summary
We formalize a method for classifying carbon atoms in organic aerosols according to their functionalization. This conceptual approach allows estimation of carbon mass from functional group measurements, which previously required a series of assumptions that were not well constrained. We describe how the proposed strategy can lead to better comparisons among functional group measurements, chemically explicit model simulations, and other measurements.
Satoshi Takahama, Giulia Ruggeri, and Ann M. Dillner
Atmos. Meas. Tech., 9, 3429–3454, https://doi.org/10.5194/amt-9-3429-2016, https://doi.org/10.5194/amt-9-3429-2016, 2016
Short summary
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We introduce the application of statistical algorithms that allow us to associate various dimensions of aerosol composition to vibrational modes measured by infrared absorption spectroscopy. We demonstrate their use on four organic functional groups for which absorption bands are known and extend the application to interpret bands associated with ambient organic carbon and elemental carbon quantified by an independent measurement technique that is widely used in aerosol monitoring networks.
Giulia Ruggeri, Fabian A. Bernhard, Barron H. Henderson, and Satoshi Takahama
Atmos. Chem. Phys., 16, 8729–8747, https://doi.org/10.5194/acp-16-8729-2016, https://doi.org/10.5194/acp-16-8729-2016, 2016
Short summary
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Functional groups provide an intermediate level of chemical resolution between full molecular speciation and elemental composition for describing complex mixtures and can be a useful metric in model–measurement comparison of reaction kinetics and secondary organic aerosol formation. We introduce tools to facilitate such comparisons and demonstrate its application in study of the photooxidation of two precursor volatile organic compounds and the gas–particle partitioning of their products.
Emily Y. Li, Amir Yazdani, Ann M. Dillner, Guofeng Shen, Wyatt M. Champion, James J. Jetter, William T. Preston, Lynn M. Russell, Michael D. Hays, and Satoshi Takahama
Atmos. Meas. Tech., 17, 2401–2413, https://doi.org/10.5194/amt-17-2401-2024, https://doi.org/10.5194/amt-17-2401-2024, 2024
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Infrared spectroscopy is a cost-effective measurement technique to characterize the chemical composition of organic aerosol emissions. This technique differentiates the organic matter emission factor from different fuel sources by their characteristic functional groups. Comparison with collocated measurements suggests that polycyclic aromatic hydrocarbon concentrations in emissions estimated by conventional chromatography may be substantially underestimated.
Marife B. Anunciado, Miranda De Boskey, Laura Haines, Katarina Lindskog, Tracy Dombek, Satoshi Takahama, and Ann M. Dillner
Atmos. Meas. Tech., 16, 3515–3529, https://doi.org/10.5194/amt-16-3515-2023, https://doi.org/10.5194/amt-16-3515-2023, 2023
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Organic sulfur compounds are used to identify sources and atmospheric processing of aerosol. Our paper evaluates the potential of using a non-destructive measurement technique to measure organic sulfur compounds in filter samples by assessing their chemical stability over time. Some were stable, but some evaporated or changed chemically. Future work includes evaluating the stability and potential interference of multiple organic sulfur compounds in laboratory mixtures and ambient aerosol.
Amir Yazdani, Satoshi Takahama, John K. Kodros, Marco Paglione, Mauro Masiol, Stefania Squizzato, Kalliopi Florou, Christos Kaltsonoudis, Spiro D. Jorga, Spyros N. Pandis, and Athanasios Nenes
Atmos. Chem. Phys., 23, 7461–7477, https://doi.org/10.5194/acp-23-7461-2023, https://doi.org/10.5194/acp-23-7461-2023, 2023
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Organic aerosols directly emitted from wood and pellet stove combustion are found to chemically transform (approximately 15 %–35 % by mass) under daytime aging conditions simulated in an environmental chamber. A new marker for lignin-like compounds is found to degrade at a different rate than previously identified biomass burning markers and can potentially provide indication of aging time in ambient samples.
Nikunj Dudani and Satoshi Takahama
Atmos. Meas. Tech., 15, 4693–4707, https://doi.org/10.5194/amt-15-4693-2022, https://doi.org/10.5194/amt-15-4693-2022, 2022
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We designed and fabricated an aerosol collector with high collection efficiency that enables quantitative infrared spectroscopy analysis. By collecting particles on optical windows, typical substrate interferences are eliminated. New methods for fabricating aerosol devices using 3D printing with post-treatment to reduce the time and cost of prototyping are described.
Amir Yazdani, Nikunj Dudani, Satoshi Takahama, Amelie Bertrand, André S. H. Prévôt, Imad El Haddad, and Ann M. Dillner
Atmos. Meas. Tech., 15, 2857–2874, https://doi.org/10.5194/amt-15-2857-2022, https://doi.org/10.5194/amt-15-2857-2022, 2022
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While the aerosol mass spectrometer provides high-time-resolution characterization of the overall extent of oxidation, the extensive fragmentation of molecules and specificity of the technique have posed challenges toward deeper understanding of molecular structures in aerosols. This work demonstrates how functional group information can be extracted from a suite of commonly measured mass fragments using collocated infrared spectroscopy measurements.
Bruno Debus, Andrew T. Weakley, Satoshi Takahama, Kathryn M. George, Anahita Amiri-Farahani, Bret Schichtel, Scott Copeland, Anthony S. Wexler, and Ann M. Dillner
Atmos. Meas. Tech., 15, 2685–2702, https://doi.org/10.5194/amt-15-2685-2022, https://doi.org/10.5194/amt-15-2685-2022, 2022
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In the US, routine particulate matter composition is measured on samples collected on three types of filter media and analyzed using several techniques. We propose an alternate approach that uses one analytical technique, Fourier transform-infrared spectroscopy (FT-IR), and one filter type to measure the chemical composition of particulate matter in a major US monitoring network. This method could be used to add low-cost sites to the network, fill-in missing data, or for quality control.
Mária Lbadaoui-Darvas, Satoshi Takahama, and Athanasios Nenes
Atmos. Chem. Phys., 21, 17687–17714, https://doi.org/10.5194/acp-21-17687-2021, https://doi.org/10.5194/acp-21-17687-2021, 2021
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Aerosol–cloud interactions constitute the most uncertain contribution to climate change. The uptake kinetics of water by aerosol is a central process of cloud droplet formation, yet its molecular-scale mechanism is unknown. We use molecular simulations to study this process for phase-separated organic particles. Our results explain the increased cloud condensation activity of such particles and can be generalized over various compositions, thus possibly serving as a basis for future models.
Amir Yazdani, Ann M. Dillner, and Satoshi Takahama
Atmos. Meas. Tech., 14, 4805–4827, https://doi.org/10.5194/amt-14-4805-2021, https://doi.org/10.5194/amt-14-4805-2021, 2021
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We propose a spectroscopic method for estimating several mixture-averaged molecular properties (carbon number and molecular weight) in particulate matter relevant for understanding its chemical origins. This estimation is enabled by calibration models built and tested using laboratory standards containing molecules with known structure, and can be applied to filter samples of PM2.5 currently collected in existing air pollution monitoring networks and field campaigns.
Amir Yazdani, Nikunj Dudani, Satoshi Takahama, Amelie Bertrand, André S. H. Prévôt, Imad El Haddad, and Ann M. Dillner
Atmos. Chem. Phys., 21, 10273–10293, https://doi.org/10.5194/acp-21-10273-2021, https://doi.org/10.5194/acp-21-10273-2021, 2021
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Functional group compositions of primary and aged aerosols from wood burning and coal combustion sources from chamber experiments are interpreted through compounds present in the fuels and known gas-phase oxidation products. Infrared spectra of aged wood burning in the chamber and ambient biomass burning samples reveal striking similarities, and a new method for identifying burning-impacted samples in monitoring network measurements is presented.
Alexandra J. Boris, Satoshi Takahama, Andrew T. Weakley, Bruno M. Debus, Stephanie L. Shaw, Eric S. Edgerton, Taekyu Joo, Nga L. Ng, and Ann M. Dillner
Atmos. Meas. Tech., 14, 4355–4374, https://doi.org/10.5194/amt-14-4355-2021, https://doi.org/10.5194/amt-14-4355-2021, 2021
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Infrared spectrometry can be applied in routine monitoring of atmospheric particles to give comprehensive characterization of the organic material by bond rather than species. Using this technique, the concentrations of particle organic material were found to decrease 2011–2016 in the southeastern US, driven by a decline in highly aged material, concurrent with declining anthropogenic emissions. However, an increase was observed in the fraction of more moderately aged organic matter.
Eirini Boleti, Christoph Hueglin, Stuart K. Grange, André S. H. Prévôt, and Satoshi Takahama
Atmos. Chem. Phys., 20, 9051–9066, https://doi.org/10.5194/acp-20-9051-2020, https://doi.org/10.5194/acp-20-9051-2020, 2020
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Long-term temporal evolution of ozone concentrations between 2000 and 2015 in Europe was estimated using a signal decomposition technique. The seasonal cycles are correlated with local climate conditions and vary according to geographic region, while ozone levels are indicative of distance to emission sources. The site's environment plays a key role in ozone trends, with the most polluted environments showing the least reduction in ozone, while in less polluted areas ozone has decreased.
Charlotte Bürki, Matteo Reggente, Ann M. Dillner, Jenny L. Hand, Stephanie L. Shaw, and Satoshi Takahama
Atmos. Meas. Tech., 13, 1517–1538, https://doi.org/10.5194/amt-13-1517-2020, https://doi.org/10.5194/amt-13-1517-2020, 2020
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Infrared spectroscopy is a chemically informative method for particulate matter characterization. However, recent work has demonstrated that predictions depend heavily on the choice of calibration model parameters. We propose a means for managing parameter uncertainties by combining available data from laboratory standards, molecular databases, and collocated ambient measurements to provide useful characterization of atmospheric organic matter on a large scale.
Alexandra J. Boris, Satoshi Takahama, Andrew T. Weakley, Bruno M. Debus, Carley D. Fredrickson, Martin Esparza-Sanchez, Charlotte Burki, Matteo Reggente, Stephanie L. Shaw, Eric S. Edgerton, and Ann M. Dillner
Atmos. Meas. Tech., 12, 5391–5415, https://doi.org/10.5194/amt-12-5391-2019, https://doi.org/10.5194/amt-12-5391-2019, 2019
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Organic species are abundant in atmospheric particle-phase (aerosol) pollution and originate from a variety of biogenic and anthropogenic sources. Infrared spectrometry of filter-based atmospheric particle samples can afford a direct measurement of the particulate organic matter concentration and a characterization of its composition. This work discusses recent method improvements and compositions measured in samples from the SouthEastern Aerosol Research and Characterization (SEARCH) network.
Matteo Reggente, Ann M. Dillner, and Satoshi Takahama
Atmos. Meas. Tech., 12, 2287–2312, https://doi.org/10.5194/amt-12-2287-2019, https://doi.org/10.5194/amt-12-2287-2019, 2019
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We compare state-of-the-art models for predicting functional group composition in atmospheric particulate matter across urban and rural samples collected in a US monitoring network. While trends across models are consistent, absolute abundances can be sensitive to selection of calibration standards, spectral processing procedures, and calibration algorithms. Recommendations for further method development for reducing uncertainties are outlined.
Matteo Reggente, Rudolf Höhn, and Satoshi Takahama
Atmos. Meas. Tech., 12, 2313–2329, https://doi.org/10.5194/amt-12-2313-2019, https://doi.org/10.5194/amt-12-2313-2019, 2019
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The infrared spectra of atmospheric particles are rich in chemical information but require sophisticated statistical methods to extract information on account of their complex absorption profiles. We present an open software suite which makes current algorithms used for analysis of such spectra available to the community, with a browser-based interface for general users and modular architecture that facilitates addition of new methods by developers.
Satoshi Takahama, Ann M. Dillner, Andrew T. Weakley, Matteo Reggente, Charlotte Bürki, Mária Lbadaoui-Darvas, Bruno Debus, Adele Kuzmiakova, and Anthony S. Wexler
Atmos. Meas. Tech., 12, 525–567, https://doi.org/10.5194/amt-12-525-2019, https://doi.org/10.5194/amt-12-525-2019, 2019
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Mid-infrared spectra of particulate matter (PM) samples are complex but chemically informative and present an opportunity for cost-effective measurement of PM provided that quantitative calibration models can be built. We review an emerging strategy for building statistical calibration models using collocated measurements, interpreting the physical bases for such models and evaluating the suitability of existing calibration models to new samples.
Satoshi Takahama and Giulia Ruggeri
Atmos. Chem. Phys., 17, 4433–4450, https://doi.org/10.5194/acp-17-4433-2017, https://doi.org/10.5194/acp-17-4433-2017, 2017
Short summary
Short summary
We formalize a method for classifying carbon atoms in organic aerosols according to their functionalization. This conceptual approach allows estimation of carbon mass from functional group measurements, which previously required a series of assumptions that were not well constrained. We describe how the proposed strategy can lead to better comparisons among functional group measurements, chemically explicit model simulations, and other measurements.
Rob L. Modini and Satoshi Takahama
Atmos. Meas. Tech., 9, 3337–3354, https://doi.org/10.5194/amt-9-3337-2016, https://doi.org/10.5194/amt-9-3337-2016, 2016
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Aerosol measurement techniques with high detection limits often result in poorly time-resolved measurements. We investigated sampling strategies and post-processing methods for constructing hourly resolved aerosol concentration time series from samples collected for 4 to 8 h. We show that this is an effective way to increase measurement time resolution, and that under realistic experimental conditions, simple methods can perform as well as more sophisticated methods.
Satoshi Takahama, Giulia Ruggeri, and Ann M. Dillner
Atmos. Meas. Tech., 9, 3429–3454, https://doi.org/10.5194/amt-9-3429-2016, https://doi.org/10.5194/amt-9-3429-2016, 2016
Short summary
Short summary
We introduce the application of statistical algorithms that allow us to associate various dimensions of aerosol composition to vibrational modes measured by infrared absorption spectroscopy. We demonstrate their use on four organic functional groups for which absorption bands are known and extend the application to interpret bands associated with ambient organic carbon and elemental carbon quantified by an independent measurement technique that is widely used in aerosol monitoring networks.
Giulia Ruggeri, Fabian A. Bernhard, Barron H. Henderson, and Satoshi Takahama
Atmos. Chem. Phys., 16, 8729–8747, https://doi.org/10.5194/acp-16-8729-2016, https://doi.org/10.5194/acp-16-8729-2016, 2016
Short summary
Short summary
Functional groups provide an intermediate level of chemical resolution between full molecular speciation and elemental composition for describing complex mixtures and can be a useful metric in model–measurement comparison of reaction kinetics and secondary organic aerosol formation. We introduce tools to facilitate such comparisons and demonstrate its application in study of the photooxidation of two precursor volatile organic compounds and the gas–particle partitioning of their products.
Adele Kuzmiakova, Ann M. Dillner, and Satoshi Takahama
Atmos. Meas. Tech., 9, 2615–2631, https://doi.org/10.5194/amt-9-2615-2016, https://doi.org/10.5194/amt-9-2615-2016, 2016
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We describe a new method for removing Teflon substrate interference from ambient aerosol infrared spectra such that functional group quantification and spectral clustering (for source classification) can be applied. We demonstrate that this technique produces similar results to a more labor-intensive method used in many field campaigns over the past several years, but is simpler and better constrained by physical criteria that we impose, leading to the possibility of widespread adoption.
Matteo Reggente, Ann M. Dillner, and Satoshi Takahama
Atmos. Meas. Tech., 9, 441–454, https://doi.org/10.5194/amt-9-441-2016, https://doi.org/10.5194/amt-9-441-2016, 2016
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Organic carbon and elemental carbon are major components of atmospheric PM. Typically they are measured using destructive and relatively expensive methods (e.g., TOR). We aim to reduce the operating costs of large air quality monitoring networks using FT-IR spectra of ambient PTFE filters and PLS regression. We achieve accurate predictions for models (calibrated in 2011) that use samples collected at the same or different sites of the calibration data set and in a different year (2013).
B. R. Ayres, H. M. Allen, D. C. Draper, S. S. Brown, R. J. Wild, J. L. Jimenez, D. A. Day, P. Campuzano-Jost, W. Hu, J. de Gouw, A. Koss, R. C. Cohen, K. C. Duffey, P. Romer, K. Baumann, E. Edgerton, S. Takahama, J. A. Thornton, B. H. Lee, F. D. Lopez-Hilfiker, C. Mohr, P. O. Wennberg, T. B. Nguyen, A. Teng, A. H. Goldstein, K. Olson, and J. L. Fry
Atmos. Chem. Phys., 15, 13377–13392, https://doi.org/10.5194/acp-15-13377-2015, https://doi.org/10.5194/acp-15-13377-2015, 2015
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This paper reports atmospheric gas- and aerosol-phase field measurements from the southeastern United States in summer 2013 to demonstrate that the oxidation of biogenic volatile organic compounds by nitrate radical produces a substantial amount of secondary organic aerosol in this region. This process, driven largely by monoterpenes, results in a comparable aerosol nitrate production rate to inorganic nitrate formation by heterogeneous uptake of HNO3 onto dust particles.
A. M. Dillner and S. Takahama
Atmos. Meas. Tech., 8, 4013–4023, https://doi.org/10.5194/amt-8-4013-2015, https://doi.org/10.5194/amt-8-4013-2015, 2015
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Elemental carbon (EC), a constituent of atmospheric particulate matter (PM), adversely affects climate, visibility and human health. EC is measured in PM monitoring networks world-wide but the method is expensive and destructive to the samples. Here, methods are presented to accurately predict EC using Fourier transform infrared (FT-IR) analysis which is inexpensive and non-destructive. This method complements measurements of organic carbon and organic functional groups made using FT-IR.
H. M. Allen, D. C. Draper, B. R. Ayres, A. Ault, A. Bondy, S. Takahama, R. L. Modini, K. Baumann, E. Edgerton, C. Knote, A. Laskin, B. Wang, and J. L. Fry
Atmos. Chem. Phys., 15, 10669–10685, https://doi.org/10.5194/acp-15-10669-2015, https://doi.org/10.5194/acp-15-10669-2015, 2015
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We report ion chromatographic measurements of gas- and aerosol-phase inorganic species at the SOAS 2013 field study. Our particular focus is on inorganic nitrate aerosol formation via HNO3 uptake onto coarse-mode dust and sea salt particles, which we find to be the dominant source of episodic inorganic nitrate at this site, due to the high acidity of the particles preventing formation of NH4NO3. We calculate a production rate of inorganic nitrate aerosol.
A. M. Dillner and S. Takahama
Atmos. Meas. Tech., 8, 1097–1109, https://doi.org/10.5194/amt-8-1097-2015, https://doi.org/10.5194/amt-8-1097-2015, 2015
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We demonstrate the feasibility of using FT-IR spectra of aerosols and a multivariate calibration to estimate organic carbon (OC) from thermal-optical reflectance analysis. Using 800 IMPROVE samples, we establish that prediction error can be explained by differences in distributions of OC and aerosol composition between calibration and test set. This work is an initial step in proposing a non-destructive analysis method that can reduce the operating costs of large air quality monitoring networks.
Y. You, V. P. Kanawade, J. A. de Gouw, A. B. Guenther, S. Madronich, M. R. Sierra-Hernández, M. Lawler, J. N. Smith, S. Takahama, G. Ruggeri, A. Koss, K. Olson, K. Baumann, R. J. Weber, A. Nenes, H. Guo, E. S. Edgerton, L. Porcelli, W. H. Brune, A. H. Goldstein, and S.-H. Lee
Atmos. Chem. Phys., 14, 12181–12194, https://doi.org/10.5194/acp-14-12181-2014, https://doi.org/10.5194/acp-14-12181-2014, 2014
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Amiens play important roles in atmospheric secondary aerosol formation and human health, but the fast response measurements of amines are lacking. Here we show measurements in a southeastern US forest and a moderately polluted midwestern site. Our results show that gas to particle conversion is an important process that controls ambient amine concentrations and that biomass burning is an important source of amines.
A. L. Corrigan, L. M. Russell, S. Takahama, M. Äijälä, M. Ehn, H. Junninen, J. Rinne, T. Petäjä, M. Kulmala, A. L. Vogel, T. Hoffmann, C. J. Ebben, F. M. Geiger, P. Chhabra, J. H. Seinfeld, D. R. Worsnop, W. Song, J. Auld, and J. Williams
Atmos. Chem. Phys., 13, 12233–12256, https://doi.org/10.5194/acp-13-12233-2013, https://doi.org/10.5194/acp-13-12233-2013, 2013
Related subject area
Subject: Aerosols | Research Activity: Atmospheric Modelling and Data Analysis | Altitude Range: Troposphere | Science Focus: Chemistry (chemical composition and reactions)
Cluster-dynamics-based parameterization for sulfuric acid–dimethylamine nucleation: comparison and selection through box and three-dimensional modeling
Observed and CMIP6-model-simulated organic aerosol response to drought in the contiguous United States during summertime
Cooling radiative forcing effect enhancement of atmospheric amines and mineral particles caused by heterogeneous uptake and oxidation
Source-resolved atmospheric metal emissions, concentrations, and deposition fluxes into the East Asian seas
Analysis of secondary inorganic aerosols over the greater Athens area using the EPISODE–CityChem source dispersion and photochemistry model
Global estimates of ambient reactive nitrogen components during 2000–2100 based on the multi-stage model
The role of naphthalene and its derivatives in the formation of secondary organic aerosol in the Yangtze River Delta region, China
Unveiling the optimal regression model for source apportionment of the oxidative potential of PM10
Investigating the contribution of grown new particles to cloud condensation nuclei with largely varying preexisting particles – Part 2: Modeling chemical drivers and 3-D new particle formation occurrence
Technical note: Influence of different averaging metrics and temporal resolutions on the aerosol pH calculated by thermodynamic modeling
Dual roles of the inorganic aqueous phase on secondary organic aerosol growth from benzene and phenol
Global source apportionment of aerosols into major emission regions and sectors over 1850–2017
Modeling atmospheric brown carbon in the GISS ModelE Earth system model
Observation-constrained kinetic modeling of isoprene SOA formation in the atmosphere
Significant impact of urban tree biogenic emissions on air quality estimated by a bottom-up inventory and chemistry transport modeling
Secondary organic aerosols derived from intermediate-volatility n-alkanes adopt low-viscous phase state
Modeling the contribution of leads to sea spray aerosol in the high Arctic
Assessing the Effectiveness of SO2, NOx, and NH3 Emission Reductions in Mitigating Winter PM2.5 in Taiwan Using CMAQ Model
Modelling of atmospheric concentrations of fungal spores: a two-year simulation over France using CHIMERE
Modeling the drivers of fine PM pollution over Central Europe: impacts and contributions of emissions from different sources
Global Spatial Variation in the PM2.5 to AOD Relationship Strongly Influenced by Aerosol Composition
Reaction of SO3 with H2SO4 and its implications for aerosol particle formation in the gas phase and at the air–water interface
Weakened aerosol–radiation interaction exacerbating ozone pollution in eastern China since China's clean air actions
Uncertainties from biomass burning aerosols in air quality models obscure public health impacts in Southeast Asia
The Co-benefits of a Low-Carbon Future on Air Quality in Europe
Oxidative potential apportionment of atmospheric PM1: a new approach combining high-sensitive online analysers for chemical composition and offline OP measurement technique
Aqueous-phase chemistry of glyoxal with multifunctional reduced nitrogen compounds: a potential missing route for secondary brown carbon
An updated modeling framework to simulate Los Angeles air quality – Part 1: Model development, evaluation, and source apportionment
Frequent haze events associated with transport and stagnation over the corridor between the North China Plain and Yangtze River Delta
Evaluation of WRF-Chem-simulated meteorology and aerosols over northern India during the severe pollution episode of 2016
How well are aerosol–cloud interactions represented in climate models? – Part 1: Understanding the sulfate aerosol production from the 2014–15 Holuhraun eruption
pH regulates the formation of organosulfates and inorganic sulfate from organic peroxide reaction with dissolved SO2 in aquatic media
Technical note: Accurate, reliable, and high-resolution air quality predictions by improving the Copernicus Atmosphere Monitoring Service using a novel statistical post-processing method
Measurement report: Rapid oxidation of phenolic compounds by O3 and HO•: effects of air-water interface and mineral dust in tropospheric chemical processes
Contribution of intermediate-volatility organic compounds from on-road transport to secondary organic aerosol levels in Europe
Development of an integrated model framework for multi-air-pollutant exposure assessments in high-density cities
CAMx–UNIPAR simulation of secondary organic aerosol mass formed from multiphase reactions of hydrocarbons under the Central Valley urban atmospheres of California
Impact of urbanization on fine particulate matter concentrations over central Europe
Measurement report: Assessing the impacts of emission uncertainty on aerosol optical properties and radiative forcing from biomass burning in peninsular Southeast Asia
The Emissions Model Intercomparison Project (Emissions-MIP): quantifying model sensitivity to emission characteristics
Dynamics-based estimates of decline trend with fine temporal variations in China's PM2.5 emissions
Effects of simulated secondary organic aerosol water on PM1 levels and composition over the US
Reactive organic carbon air emissions from mobile sources in the United States
Development and evaluation of processes affecting simulation of diel fine particulate matter variation in the GEOS-Chem model
Substantially positive contributions of new particle formation to cloud condensation nuclei under low supersaturation in China based on numerical model improvements
Evolution of atmospheric age of particles and its implications for the formation of a severe haze event in eastern China
A multimodel evaluation of the potential impact of shipping on particle species in the Mediterranean Sea
How does tropospheric VOC chemistry affect climate? An investigation of preindustrial control simulations using the Community Earth System Model version 2
Anthropogenic amplification of biogenic secondary organic aerosol production
A dynamic parameterization of sulfuric acid–dimethylamine nucleation and its application in three-dimensional modeling
Jiewen Shen, Bin Zhao, Shuxiao Wang, An Ning, Yuyang Li, Runlong Cai, Da Gao, Biwu Chu, Yang Gao, Manish Shrivastava, Jingkun Jiang, Xiuhui Zhang, and Hong He
Atmos. Chem. Phys., 24, 10261–10278, https://doi.org/10.5194/acp-24-10261-2024, https://doi.org/10.5194/acp-24-10261-2024, 2024
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We extensively compare various cluster-dynamics-based parameterizations for sulfuric acid–dimethylamine nucleation and identify a newly developed parameterization derived from Atmospheric Cluster Dynamic Code (ACDC) simulations as being the most reliable one. This study offers a valuable reference for developing parameterizations of other nucleation systems and is meaningful for the accurate quantification of the environmental and climate impacts of new particle formation.
Wei Li and Yuxuan Wang
Atmos. Chem. Phys., 24, 9339–9353, https://doi.org/10.5194/acp-24-9339-2024, https://doi.org/10.5194/acp-24-9339-2024, 2024
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Droughts immensely increased organic aerosol (OA) in the contiguous United States in summer (1998–2019), notably in the Pacific Northwest (PNW) and Southeast (SEUS). The OA rise in the SEUS is driven by the enhanced formation of epoxydiol-derived secondary organic aerosol due to the increase in biogenic volatile organic compounds and sulfate, while in the PNW, it is caused by wildfires. A total of 10 climate models captured the OA increase in the PNW yet greatly underestimated it in the SEUS.
Weina Zhang, Jianhua Mai, Zhichao Fan, Yongpeng Ji, Yuemeng Ji, Guiying Li, Yanpeng Gao, and Taicheng An
Atmos. Chem. Phys., 24, 9019–9030, https://doi.org/10.5194/acp-24-9019-2024, https://doi.org/10.5194/acp-24-9019-2024, 2024
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This study reveals heterogeneous oxidation causes further radiative forcing effect (RFE) enhancement of amine–mineral mixed particles. Note that RFE increment is higher under clean conditions than that under polluted conditions, which is contributed to high-oxygen-content products. The enhanced RFE of amine–mineral particles caused by heterogenous oxidation is expected to alleviate warming effects.
Shenglan Jiang, Yan Zhang, Guangyuan Yu, Zimin Han, Junri Zhao, Tianle Zhang, and Mei Zheng
Atmos. Chem. Phys., 24, 8363–8381, https://doi.org/10.5194/acp-24-8363-2024, https://doi.org/10.5194/acp-24-8363-2024, 2024
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This study aims to provide gridded data on sea-wide concentrations, deposition fluxes, and soluble deposition fluxes with detailed source categories of metals using the modified CMAQ model. We developed a monthly emission inventory of six metals – Fe, Al, V, Ni, Zn, and Cu – from terrestrial anthropogenic, ship, and dust sources in East Asia in 2017. Our results reveal the contribution of each source to the emissions, concentrations, and deposition fluxes of metals in the East Asian seas.
Stelios Myriokefalitakis, Matthias Karl, Kim A. Weiss, Dimitris Karagiannis, Eleni Athanasopoulou, Anastasia Kakouri, Aikaterini Bougiatioti, Eleni Liakakou, Iasonas Stavroulas, Georgios Papangelis, Georgios Grivas, Despina Paraskevopoulou, Orestis Speyer, Nikolaos Mihalopoulos, and Evangelos Gerasopoulos
Atmos. Chem. Phys., 24, 7815–7835, https://doi.org/10.5194/acp-24-7815-2024, https://doi.org/10.5194/acp-24-7815-2024, 2024
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A state-of-the-art thermodynamic model has been coupled with the city-scale chemistry transport model EPISODE–CityChem to investigate the equilibrium between the inorganic gas and aerosol phases over the greater Athens area, Greece. The simulations indicate that the formation of nitrates in an urban environment is significantly affected by local nitrogen oxide emissions, as well as ambient temperature, relative humidity, photochemical activity, and the presence of non-volatile cations.
Rui Li, Yining Gao, Lijia Zhang, Yubing Shen, Tianzhao Xu, Wenwen Sun, and Gehui Wang
Atmos. Chem. Phys., 24, 7623–7636, https://doi.org/10.5194/acp-24-7623-2024, https://doi.org/10.5194/acp-24-7623-2024, 2024
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A three-stage model was developed to obtain the global maps of reactive nitrogen components during 2000–2100. The results implied that cross-validation R2 values of four species showed satisfactory performance (R2 > 0.55). Most reactive nitrogen components, except NH3, in China showed increases during 2000–2013. In the future scenarios, SSP3-7.0 (traditional-energy scenario) and SSP1-2.6 (carbon neutrality scenario) showed the highest and lowest reactive nitrogen component concentrations.
Fei Ye, Jingyi Li, Yaqin Gao, Hongli Wang, Jingyu An, Cheng Huang, Song Guo, Keding Lu, Kangjia Gong, Haowen Zhang, Momei Qin, and Jianlin Hu
Atmos. Chem. Phys., 24, 7467–7479, https://doi.org/10.5194/acp-24-7467-2024, https://doi.org/10.5194/acp-24-7467-2024, 2024
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Naphthalene (Nap) and methylnaphthalene (MN) are key precursors of secondary organic aerosol (SOA), yet their sources and sinks are often inadequately represented in air quality models. In this study, we incorporated detailed emissions, gas-phase chemistry, and SOA parameterization of Nap and MN into CMAQ to address this issue. The findings revealed remarkably high SOA formation potentials for these compounds despite their low emissions in the Yangtze River Delta region during summer.
Vy Dinh Ngoc Thuy, Jean-Luc Jaffrezo, Ian Hough, Pamela A. Dominutti, Guillaume Salque Moreton, Grégory Gille, Florie Francony, Arabelle Patron-Anquez, Olivier Favez, and Gaëlle Uzu
Atmos. Chem. Phys., 24, 7261–7282, https://doi.org/10.5194/acp-24-7261-2024, https://doi.org/10.5194/acp-24-7261-2024, 2024
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The capacity of particulate matter (PM) to generate reactive oxygen species in vivo is represented by oxidative potential (OP). This study focuses on finding the appropriate model to evaluate the oxidative character of PM sources in six sites using the PM sources and OP. Eight regression techniques are introduced to assess the OP of PM. The study highlights the importance of selecting a model according to the input data characteristics and establishes some recommendations for the procedure.
Ming Chu, Xing Wei, Shangfei Hai, Yang Gao, Huiwang Gao, Yujiao Zhu, Biwu Chu, Nan Ma, Juan Hong, Yele Sun, and Xiaohong Yao
Atmos. Chem. Phys., 24, 6769–6786, https://doi.org/10.5194/acp-24-6769-2024, https://doi.org/10.5194/acp-24-6769-2024, 2024
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We used a 20-bin WRF-Chem model to simulate NPF events in the NCP during a three-week observational period in the summer of 2019. The model was able to reproduce the observations during June 29–July 6, which was characterized by a high frequency of NPF occurrence.
Haoqi Wang, Xiao Tian, Wanting Zhao, Jiacheng Li, Haoyu Yu, Yinchang Feng, and Shaojie Song
Atmos. Chem. Phys., 24, 6583–6592, https://doi.org/10.5194/acp-24-6583-2024, https://doi.org/10.5194/acp-24-6583-2024, 2024
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pH is a key property of ambient aerosols, which affect many atmospheric processes. As aerosol pH is a non-conservative parameter, diverse averaging metrics and temporal resolutions may influence the pH values calculated by thermodynamic models. This technical note seeks to quantitatively evaluate the average pH using varied metrics and resolutions. The ultimate goal is to establish standardized reporting practices in future research endeavors.
Jiwon Choi, Myoseon Jang, and Spencer Blau
Atmos. Chem. Phys., 24, 6567–6582, https://doi.org/10.5194/acp-24-6567-2024, https://doi.org/10.5194/acp-24-6567-2024, 2024
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Persistent phenoxy radical (PPR), formed by phenol gas oxidation and its aqueous reaction, catalytically destroys O3 and retards secondary organic aerosol (SOA) growth. Explicit gas mechanisms including the formation of PPR and low-volatility products from the oxidation of phenol or benzene are applied to the UNIPAR model to predict SOA mass via multiphase reactions of precursors. Aqueous reactions of reactive organics increase SOA mass but retard SOA growth via heterogeneously formed PPR.
Yang Yang, Shaoxuan Mou, Hailong Wang, Pinya Wang, Baojie Li, and Hong Liao
Atmos. Chem. Phys., 24, 6509–6523, https://doi.org/10.5194/acp-24-6509-2024, https://doi.org/10.5194/acp-24-6509-2024, 2024
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The variations in anthropogenic aerosol concentrations and source contributions and their subsequent radiative impact in major emission regions during historical periods are quantified based on an aerosol-tagging system in E3SMv1. Due to the industrial development and implementation of economic policies, sources of anthropogenic aerosols show different variations, which has important implications for pollution prevention and control measures and decision-making for global collaboration.
Maegan A. DeLessio, Kostas Tsigaridis, Susanne E. Bauer, Jacek Chowdhary, and Gregory L. Schuster
Atmos. Chem. Phys., 24, 6275–6304, https://doi.org/10.5194/acp-24-6275-2024, https://doi.org/10.5194/acp-24-6275-2024, 2024
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This study presents the first explicit representation of brown carbon aerosols in the GISS ModelE Earth system model (ESM). Model sensitivity to a range of brown carbon parameters and model performance compared to AERONET and MODIS retrievals of total aerosol properties were assessed. A summary of best practices for incorporating brown carbon into ModelE is also included.
Chuanyang Shen, Xiaoyan Yang, Joel Thornton, John Shilling, Chenyang Bi, Gabriel Isaacman-VanWertz, and Haofei Zhang
Atmos. Chem. Phys., 24, 6153–6175, https://doi.org/10.5194/acp-24-6153-2024, https://doi.org/10.5194/acp-24-6153-2024, 2024
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In this work, a condensed multiphase isoprene oxidation mechanism was developed to simulate isoprene SOA formation from chamber and field studies. Our results show that the measured isoprene SOA mass concentrations can be reasonably reproduced. The simulation results indicate that multifunctional low-volatility products contribute significantly to total isoprene SOA. Our findings emphasize that the pathways to produce these low-volatility species should be considered in models.
Alice Maison, Lya Lugon, Soo-Jin Park, Alexia Baudic, Christopher Cantrell, Florian Couvidat, Barbara D'Anna, Claudia Di Biagio, Aline Gratien, Valérie Gros, Carmen Kalalian, Julien Kammer, Vincent Michoud, Jean-Eudes Petit, Marwa Shahin, Leila Simon, Myrto Valari, Jérémy Vigneron, Andrée Tuzet, and Karine Sartelet
Atmos. Chem. Phys., 24, 6011–6046, https://doi.org/10.5194/acp-24-6011-2024, https://doi.org/10.5194/acp-24-6011-2024, 2024
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This study presents the development of a bottom-up inventory of urban tree biogenic emissions. Emissions are computed for each tree based on their location and characteristics and are integrated in the regional air quality model WRF-CHIMERE. The impact of these biogenic emissions on air quality is quantified for June–July 2022. Over Paris city, urban trees increase the concentrations of particulate organic matter by 4.6 %, of PM2.5 by 0.6 %, and of ozone by 1.0 % on average over 2 months.
Tommaso Galeazzo, Bernard Aumont, Marie Camredon, Richard Valorso, Yong B. Lim, Paul J. Ziemann, and Manabu Shiraiwa
Atmos. Chem. Phys., 24, 5549–5565, https://doi.org/10.5194/acp-24-5549-2024, https://doi.org/10.5194/acp-24-5549-2024, 2024
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Secondary organic aerosol (SOA) derived from n-alkanes is a major component of anthropogenic particulate matter. We provide an analysis of n-alkane SOA by chemistry modeling, machine learning, and laboratory experiments, showing that n-alkane SOA adopts low-viscous semi-solid or liquid states. Our results indicate few kinetic limitations of mass accommodation in SOA formation, supporting the application of equilibrium partitioning for simulating n-alkane SOA in large-scale atmospheric models.
Rémy Lapere, Louis Marelle, Pierre Rampal, Laurent Brodeau, Christian Melsheimer, Gunnar Spreen, and Jennie L. Thomas
EGUsphere, https://doi.org/10.5194/egusphere-2024-1271, https://doi.org/10.5194/egusphere-2024-1271, 2024
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Elongated open water areas in sea ice, called leads, can release marine aerosols into the atmosphere. In the Arctic, this source of atmospheric particles could play an important role for climate. However, the amount, seasonality and spatial distribution of such emissions are mostly unknown. Here, we propose a first parameterization for sea spray aerosols emitted through leads in sea ice and quantify their impact on aerosol populations in the high Arctic.
Ping-Chieh Huang, Hui-Ming Hung, Hsin-Chih Lai, and Charles C.-K. Chou
EGUsphere, https://doi.org/10.5194/egusphere-2024-343, https://doi.org/10.5194/egusphere-2024-343, 2024
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Models were used to study ways to reduce PM pollution in Taiwan during winter. After considering various factors, such as physical processes and chemical reactions, we found that reducing NOx or NH3 emissions is more effective in mitigating PM2.5 than reducing SO2 emissions. When considering both efficiency and cost, reducing NH3 emissions seems to be a more suitable policy for the studied Taiwan's environment.
Matthieu Vida, Gilles Foret, Guillaume Siour, Florian Couvidat, Olivier Favez, Gaelle Uzu, Arineh Cholakian, Sébastien Conil, Matthias Beekmann, and Jean-Luc Jaffrezo
EGUsphere, https://doi.org/10.5194/egusphere-2024-698, https://doi.org/10.5194/egusphere-2024-698, 2024
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We simulate 2 years of atmospheric fungal spores over France and use observations of polyols and primary biogenic factor from a PMF for the evaluation. The representation of emissions taking into account a proxy for vegetation surface and specific humidity enables us to reproduce very accurately the seasonal cycle of fungal spore. Furthermore, we estimate that fungal spores can can account for 20 % of PM10 and 40 % of the organic fraction of PM10 over vegetated areas in summer.
Lukáš Bartík, Peter Huszár, Jan Karlický, Ondřej Vlček, and Kryštof Eben
Atmos. Chem. Phys., 24, 4347–4387, https://doi.org/10.5194/acp-24-4347-2024, https://doi.org/10.5194/acp-24-4347-2024, 2024
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The presented study deals with the attribution of fine particulate matter (PM2.5) concentrations to anthropogenic emissions over Central Europe using regional-scale models. It calculates the present-day contributions of different emissions sectors to concentrations of PM2.5 and its secondary components. Moreover, the study investigates the effect of chemical nonlinearities by using multiple source attribution methods and secondary organic aerosol calculation methods.
Haihui Zhu, Randall Martin, Aaron van Donkelaar, Melanie Hammer, Chi Li, Jun Meng, Christopher Oxford, Xuan Liu, Yanshun Li, Dandan Zhang, Inderjeet Singh, and Alexei Lyapustin
EGUsphere, https://doi.org/10.5194/egusphere-2024-950, https://doi.org/10.5194/egusphere-2024-950, 2024
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Ambient fine particulate matter (PM2.5) contributes to 4 million deaths every year globally. Satellite remote sensing of aerosol optical depth (AOD) coupled with a simulated PM2.5 to AOD relationship (η) can provide global PM2.5 estimation. This study aims to understand the spatial pattern and driving factors of η to guide future measurement and model efforts. We quantified η globally and regionally and found its spatial variation is strongly influenced by the aerosol composition.
Rui Wang, Yang Cheng, Shasha Chen, Rongrong Li, Yue Hu, Xiaokai Guo, Tianlei Zhang, Fengmin Song, and Hao Li
Atmos. Chem. Phys., 24, 4029–4046, https://doi.org/10.5194/acp-24-4029-2024, https://doi.org/10.5194/acp-24-4029-2024, 2024
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We used quantum chemical calculations, Born–Oppenheimer molecular dynamics simulations, and the ACDC kinetic model to characterize SO3–H2SO4 interaction in the gas phase and at the air–water interface and to study the effect of H2S2O7 on H2SO4–NH3-based clusters. The work expands our understanding of new pathways for the loss of SO3 in acidic polluted areas and helps reveal some missing sources of NPF in metropolitan industrial regions and understand the atmospheric organic–sulfur cycle better.
Hao Yang, Lei Chen, Hong Liao, Jia Zhu, Wenjie Wang, and Xin Li
Atmos. Chem. Phys., 24, 4001–4015, https://doi.org/10.5194/acp-24-4001-2024, https://doi.org/10.5194/acp-24-4001-2024, 2024
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The present study quantifies the response of aerosol–radiation interaction (ARI) to anthropogenic emission reduction from 2013 to 2017, with the main focus on the contribution to changed O3 concentrations over eastern China both in summer and winter using the WRF-Chem model. The weakened ARI due to decreased anthropogenic emission aggravates the summer (winter) O3 pollution by +0.81 ppb (+0.63 ppb), averaged over eastern China.
Margaret R. Marvin, Paul I. Palmer, Fei Yao, Mohd Talib Latif, and Md Firoz Khan
Atmos. Chem. Phys., 24, 3699–3715, https://doi.org/10.5194/acp-24-3699-2024, https://doi.org/10.5194/acp-24-3699-2024, 2024
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We use an atmospheric chemistry model to investigate aerosols emitted from fire activity across Southeast Asia. We find that the limited nature of measurements in this region leads to large uncertainties that significantly hinder the model representation of these aerosols and their impacts on air quality. As a result, the number of monthly attributable deaths is underestimated by as many as 4500, particularly in March at the peak of the mainland burning season.
Connor J. Clayton, Daniel R. Marsh, Steven T. Turnock, Ailish M. Graham, Kirsty J. Pringle, Carly L. Reddington, Rajesh Kumar, and James B. McQuaid
EGUsphere, https://doi.org/10.5194/egusphere-2024-755, https://doi.org/10.5194/egusphere-2024-755, 2024
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We demonstrate that strong climate mitigation could lead to vastly improved air quality in Europe, however, only minimal benefits are seen following the current trajectory of climate mitigation. We use a model that allows us to see where the improvements are greatest (Central Europe) and analyse what sectors are most important for achieving these co-benefits (agriculture/power).
Julie Camman, Benjamin Chazeau, Nicolas Marchand, Amandine Durand, Grégory Gille, Ludovic Lanzi, Jean-Luc Jaffrezo, Henri Wortham, and Gaëlle Uzu
Atmos. Chem. Phys., 24, 3257–3278, https://doi.org/10.5194/acp-24-3257-2024, https://doi.org/10.5194/acp-24-3257-2024, 2024
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Fine particle (PM1) pollution is a major health issue in the city of Marseille, which is subject to numerous pollution sources. Sampling carried out during the summer enabled a fine characterization of the PM1 sources and their oxidative potential, a promising new metric as a proxy for health impact. PM1 came mainly from combustion sources, secondary ammonium sulfate, and organic nitrate, while the oxidative potential of PM1 came from these sources and from resuspended dust in the atmosphere.
Yuemeng Ji, Zhang Shi, Wenjian Li, Jiaxin Wang, Qiuju Shi, Yixin Li, Lei Gao, Ruize Ma, Weijun Lu, Lulu Xu, Yanpeng Gao, Guiying Li, and Taicheng An
Atmos. Chem. Phys., 24, 3079–3091, https://doi.org/10.5194/acp-24-3079-2024, https://doi.org/10.5194/acp-24-3079-2024, 2024
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The formation mechanisms for secondary brown carbon (SBrC) contributed by multifunctional reduced nitrogen compounds (RNCs) remain unclear. Hence, from combined laboratory experiments and quantum chemical calculations, we investigated the heterogeneous reactions of glyoxal (GL) with multifunctional RNCs, which are driven by four-step indirect nucleophilic addition reactions. Our results show a possible missing source for SBrC formation on urban, regional, and global scales.
Elyse A. Pennington, Yuan Wang, Benjamin C. Schulze, Karl M. Seltzer, Jiani Yang, Bin Zhao, Zhe Jiang, Hongru Shi, Melissa Venecek, Daniel Chau, Benjamin N. Murphy, Christopher M. Kenseth, Ryan X. Ward, Havala O. T. Pye, and John H. Seinfeld
Atmos. Chem. Phys., 24, 2345–2363, https://doi.org/10.5194/acp-24-2345-2024, https://doi.org/10.5194/acp-24-2345-2024, 2024
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To assess the air quality in Los Angeles (LA), we improved the CMAQ model by using dynamic traffic emissions and new secondary organic aerosol schemes to represent volatile chemical products. Source apportionment demonstrates that the urban areas of the LA Basin and vicinity are NOx-saturated, with the largest sensitivity of O3 to changes in volatile organic compounds in the urban core. The improvement and remaining issues shed light on the future direction of the model development.
Feifan Yan, Hang Su, Yafang Cheng, Rujin Huang, Hong Liao, Ting Yang, Yuanyuan Zhu, Shaoqing Zhang, Lifang Sheng, Wenbin Kou, Xinran Zeng, Shengnan Xiang, Xiaohong Yao, Huiwang Gao, and Yang Gao
Atmos. Chem. Phys., 24, 2365–2376, https://doi.org/10.5194/acp-24-2365-2024, https://doi.org/10.5194/acp-24-2365-2024, 2024
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PM2.5 pollution is a major air quality issue deteriorating human health, and previous studies mostly focus on regions like the North China Plain and Yangtze River Delta. However, the characteristics of PM2.5 concentrations between these two regions are studied less often. Focusing on the transport corridor region, we identify an interesting seesaw transport phenomenon with stagnant weather conditions, conducive to PM2.5 accumulation over this region, resulting in large health effects.
Prerita Agarwal, David S. Stevenson, and Mathew R. Heal
Atmos. Chem. Phys., 24, 2239–2266, https://doi.org/10.5194/acp-24-2239-2024, https://doi.org/10.5194/acp-24-2239-2024, 2024
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Air pollution levels across northern India are amongst some of the worst in the world, with episodic and hazardous haze events. Here, the ability of the WRF-Chem model to predict air quality over northern India is assessed against several datasets. Whilst surface wind speed and particle pollution peaks are over- and underestimated, respectively, meteorology and aerosol trends are adequately captured, and we conclude it is suitable for investigating severe particle pollution events.
George Jordan, Florent Malavelle, Ying Chen, Amy Peace, Eliza Duncan, Daniel G. Partridge, Paul Kim, Duncan Watson-Parris, Toshihiko Takemura, David Neubauer, Gunnar Myhre, Ragnhild Skeie, Anton Laakso, and James Haywood
Atmos. Chem. Phys., 24, 1939–1960, https://doi.org/10.5194/acp-24-1939-2024, https://doi.org/10.5194/acp-24-1939-2024, 2024
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The 2014–15 Holuhraun eruption caused a huge aerosol plume in an otherwise unpolluted region, providing a chance to study how aerosol alters cloud properties. This two-part study uses observations and models to quantify this relationship’s impact on the Earth’s energy budget. Part 1 suggests the models capture the observed spatial and chemical evolution of the plume, yet no model plume is exact. Understanding these differences is key for Part 2, where changes to cloud properties are explored.
Lin Du, Xiaofan Lv, Makroni Lily, Kun Li, and Narcisse Tsona Tchinda
Atmos. Chem. Phys., 24, 1841–1853, https://doi.org/10.5194/acp-24-1841-2024, https://doi.org/10.5194/acp-24-1841-2024, 2024
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This study explores the pH effect on the reaction of dissolved SO2 with selected organic peroxides. Results show that the formation of organic and/or inorganic sulfate from these peroxides strongly depends on their electronic structures, and these processes are likely to alter the chemical composition of dissolved organic matter in different ways. The rate constants of these reactions exhibit positive pH and temperature dependencies within pH 1–10 and 240–340 K ranges.
Angelo Riccio and Elena Chianese
Atmos. Chem. Phys., 24, 1673–1689, https://doi.org/10.5194/acp-24-1673-2024, https://doi.org/10.5194/acp-24-1673-2024, 2024
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Starting from the Copernicus Atmosphere Monitoring Service (CAMS), we provided a novel ensemble statistical post-processing approach to improve their air quality predictions. Our approach is able to provide reliable short-term forecasts of pollutant concentrations, which is a key challenge in supporting national authorities in their tasks related to EU Air Quality Directives, such as planning and reporting the state of air quality to the citizens.
Yanru Huo, Mingxue Li, Xueyu Wang, Jianfei Sun, Yuxin Zhou, Yuhui Ma, and Maoxia He
EGUsphere, https://doi.org/10.5194/egusphere-2023-2856, https://doi.org/10.5194/egusphere-2023-2856, 2024
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This work found that the A-W interface and TiO2 clusters promote the oxidation of phenolic compounds (PhCs) to varying degrees comparing with gas phase, and bulk water. Some by-products are more harmful than their parent compounds. This work provides important evidence for the rapid oxidation observed in the O3/HO• + PhCs experiments at the A-W interface and in the mineral dust.
Stella E. I. Manavi and Spyros N. Pandis
Atmos. Chem. Phys., 24, 891–909, https://doi.org/10.5194/acp-24-891-2024, https://doi.org/10.5194/acp-24-891-2024, 2024
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Organic vapors of intermediate volatility have often been neglected as sources of atmospheric organic aerosol. In this work we use a new approach for their simulation and quantify the contribution of these compounds emitted by transportation sources (gasoline and diesel vehicles) to particulate matter over Europe. The estimated secondary organic aerosol levels are on average 60 % higher than predicted by previous approaches. However, these estimates are probably lower limits.
Zhiyuan Li, Kin-Fai Ho, Harry Fung Lee, and Steve Hung Lam Yim
Atmos. Chem. Phys., 24, 649–661, https://doi.org/10.5194/acp-24-649-2024, https://doi.org/10.5194/acp-24-649-2024, 2024
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This study developed an integrated model framework for accurate multi-air-pollutant exposure assessments in high-density and high-rise cities. Following the proposed integrated model framework, we established multi-air-pollutant exposure models for four major PM10 chemical species as well as four criteria air pollutants with R2 values ranging from 0.73 to 0.93. The proposed framework serves as an important tool for combined exposure assessment in epidemiological studies.
Yujin Jo, Myoseon Jang, Sanghee Han, Azad Madhu, Bonyoung Koo, Yiqin Jia, Zechen Yu, Soontae Kim, and Jinsoo Park
Atmos. Chem. Phys., 24, 487–508, https://doi.org/10.5194/acp-24-487-2024, https://doi.org/10.5194/acp-24-487-2024, 2024
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The CAMx–UNIPAR model simulated the SOA budget formed via multiphase reactions of hydrocarbons and the impact of emissions and climate on SOA characteristics under California’s urban environments during winter 2018. SOA growth was dominated by daytime oxidation of long-chain alkanes and nighttime terpene oxidation with O3 and NO−3 radicals. The spatial distributions of anthropogenic SOA were affected by the northwesterly wind, whereas those of biogenic SOA were insensitive to wind directions.
Peter Huszar, Alvaro Patricio Prieto Perez, Lukáš Bartík, Jan Karlický, and Anahi Villalba-Pradas
Atmos. Chem. Phys., 24, 397–425, https://doi.org/10.5194/acp-24-397-2024, https://doi.org/10.5194/acp-24-397-2024, 2024
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Urbanization transforms rural land into artificial land, while due to human activities, it also introduces a great quantity of emissions. We quantify the impact of urbanization on the final particulate matter pollutant levels by looking not only at these emissions, but also at the way urban land cover influences meteorological conditions, how the removal of pollutants changes due to urban land cover, and how biogenic emissions from vegetation change due to less vegetation in urban areas.
Yinbao Jin, Yiming Liu, Xiao Lu, Xiaoyang Chen, Ao Shen, Haofan Wang, Yinping Cui, Yifei Xu, Siting Li, Jian Liu, Ming Zhang, Yingying Ma, and Qi Fan
Atmos. Chem. Phys., 24, 367–395, https://doi.org/10.5194/acp-24-367-2024, https://doi.org/10.5194/acp-24-367-2024, 2024
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This study aims to address these issues by evaluating eight independent biomass burning (BB) emission inventories (GFED, FINN1.5, FINN2.5 MOS, FINN2.5 MOSVIS, GFAS, FEER, QFED, and IS4FIRES) using the WRF-Chem model and analyzing their impact on aerosol optical properties (AOPs) and direct radiative forcing (DRF) during wildfire events in peninsular Southeast Asia (PSEA) that occurred in March 2019.
Hamza Ahsan, Hailong Wang, Jingbo Wu, Mingxuan Wu, Steven J. Smith, Susanne Bauer, Harrison Suchyta, Dirk Olivié, Gunnar Myhre, Hitoshi Matsui, Huisheng Bian, Jean-François Lamarque, Ken Carslaw, Larry Horowitz, Leighton Regayre, Mian Chin, Michael Schulz, Ragnhild Bieltvedt Skeie, Toshihiko Takemura, and Vaishali Naik
Atmos. Chem. Phys., 23, 14779–14799, https://doi.org/10.5194/acp-23-14779-2023, https://doi.org/10.5194/acp-23-14779-2023, 2023
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We examine the impact of the assumed effective height of SO2 injection, SO2 and BC emission seasonality, and the assumed fraction of SO2 emissions injected as SO4 on climate and chemistry model results. We find that the SO2 injection height has a large impact on surface SO2 concentrations and, in some models, radiative flux. These assumptions are a
hiddensource of inter-model variability and may be leading to bias in some climate model results.
Zhen Peng, Lili Lei, Zhe-Min Tan, Meigen Zhang, Aijun Ding, and Xingxia Kou
Atmos. Chem. Phys., 23, 14505–14520, https://doi.org/10.5194/acp-23-14505-2023, https://doi.org/10.5194/acp-23-14505-2023, 2023
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Annual PM2.5 emissions in China consistently decreased by about 3% to 5% from 2017 to 2020 with spatial variations and seasonal dependencies. High-temporal-resolution and dynamics-based PM2.5 emission estimates provide quantitative diurnal variations for each season. Significant reductions in PM2.5 emissions in the North China Plain and northeast of China in 2020 were caused by COVID-19.
Stylianos Kakavas, Spyros N. Pandis, and Athanasios Nenes
Atmos. Chem. Phys., 23, 13555–13564, https://doi.org/10.5194/acp-23-13555-2023, https://doi.org/10.5194/acp-23-13555-2023, 2023
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Water uptake from organic species in aerosol can affect the partitioning of semi-volatile inorganic compounds but are not considered in global and chemical transport models. We address this with a version of the PM-CAMx model that considers such organic water effects and use it to carry out 1-year aerosol simulations over the continental US. We show that such organic water impacts can increase dry PM1 levels by up to 2 μg m-3 when RH levels and PM1 concentrations are high.
Benjamin N. Murphy, Darrell Sonntag, Karl M. Seltzer, Havala O. T. Pye, Christine Allen, Evan Murray, Claudia Toro, Drew R. Gentner, Cheng Huang, Shantanu Jathar, Li Li, Andrew A. May, and Allen L. Robinson
Atmos. Chem. Phys., 23, 13469–13483, https://doi.org/10.5194/acp-23-13469-2023, https://doi.org/10.5194/acp-23-13469-2023, 2023
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We update methods for calculating organic particle and vapor emissions from mobile sources in the USA. Conventionally, particulate matter (PM) and volatile organic carbon (VOC) are speciated without consideration of primary semivolatile emissions. Our methods integrate state-of-the-science speciation profiles and correct for common artifacts when sampling emissions in a laboratory. We quantify impacts of the emission updates on ambient pollution with the Community Multiscale Air Quality model.
Yanshun Li, Randall V. Martin, Chi Li, Brian L. Boys, Aaron van Donkelaar, Jun Meng, and Jeffrey R. Pierce
Atmos. Chem. Phys., 23, 12525–12543, https://doi.org/10.5194/acp-23-12525-2023, https://doi.org/10.5194/acp-23-12525-2023, 2023
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We developed and evaluated processes affecting within-day (diel) variability in PM2.5 concentrations in a chemical transport model over the contiguous US. Diel variability in PM2.5 for the contiguous US is driven by early-morning accumulation into a shallow mixed layer, decreases from mid-morning through afternoon with mixed-layer growth, increases from mid-afternoon through evening as the mixed-layer collapses, and decreases overnight as emissions decrease.
Chupeng Zhang, Shangfei Hai, Yang Gao, Yuhang Wang, Shaoqing Zhang, Lifang Sheng, Bin Zhao, Shuxiao Wang, Jingkun Jiang, Xin Huang, Xiaojing Shen, Junying Sun, Aura Lupascu, Manish Shrivastava, Jerome D. Fast, Wenxuan Cheng, Xiuwen Guo, Ming Chu, Nan Ma, Juan Hong, Qiaoqiao Wang, Xiaohong Yao, and Huiwang Gao
Atmos. Chem. Phys., 23, 10713–10730, https://doi.org/10.5194/acp-23-10713-2023, https://doi.org/10.5194/acp-23-10713-2023, 2023
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New particle formation is an important source of atmospheric particles, exerting critical influences on global climate. Numerical models are vital tools to understanding atmospheric particle evolution, which, however, suffer from large biases in simulating particle numbers. Here we improve the model chemical processes governing particle sizes and compositions. The improved model reveals substantial contributions of newly formed particles to climate through effects on cloud condensation nuclei.
Xiaodong Xie, Jianlin Hu, Momei Qin, Song Guo, Min Hu, Dongsheng Ji, Hongli Wang, Shengrong Lou, Cheng Huang, Chong Liu, Hongliang Zhang, Qi Ying, Hong Liao, and Yuanhang Zhang
Atmos. Chem. Phys., 23, 10563–10578, https://doi.org/10.5194/acp-23-10563-2023, https://doi.org/10.5194/acp-23-10563-2023, 2023
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The atmospheric age of particles reflects how long particles have been formed and suspended in the atmosphere, which is closely associated with the evolution processes of particles. An analysis of the atmospheric age of PM2.5 provides a unique perspective on the evolution processes of different PM2.5 components. The results also shed lights on how to design effective emission control actions under unfavorable meteorological conditions.
Lea Fink, Matthias Karl, Volker Matthias, Sonia Oppo, Richard Kranenburg, Jeroen Kuenen, Sara Jutterström, Jana Moldanova, Elisa Majamäki, and Jukka-Pekka Jalkanen
Atmos. Chem. Phys., 23, 10163–10189, https://doi.org/10.5194/acp-23-10163-2023, https://doi.org/10.5194/acp-23-10163-2023, 2023
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The Mediterranean Sea is a heavily trafficked shipping area, and air quality monitoring stations in numerous cities along the Mediterranean coast have detected high levels of air pollutants originating from shipping emissions. The current study investigates how existing restrictions on shipping-related emissions to the atmosphere ensure compliance with legislation. Focus was laid on fine particles and particle species, which were simulated with five different chemical transport models.
Noah A. Stanton and Neil F. Tandon
Atmos. Chem. Phys., 23, 9191–9216, https://doi.org/10.5194/acp-23-9191-2023, https://doi.org/10.5194/acp-23-9191-2023, 2023
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Chemistry in Earth’s atmosphere has a potentially strong but very uncertain impact on climate. Past attempts to fully model chemistry in Earth’s troposphere (the lowest layer of the atmosphere) typically simplified the representation of Earth’s surface, which in turn limited the ability to simulate changes in climate. The cutting-edge model that we use in this study does not require such simplification, and we use it to examine the climate effects of chemical interactions in the troposphere.
Yiqi Zheng, Larry W. Horowitz, Raymond Menzel, David J. Paynter, Vaishali Naik, Jingyi Li, and Jingqiu Mao
Atmos. Chem. Phys., 23, 8993–9007, https://doi.org/10.5194/acp-23-8993-2023, https://doi.org/10.5194/acp-23-8993-2023, 2023
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Biogenic secondary organic aerosols (SOAs) account for a large fraction of fine aerosol at the global scale. Using long-term measurements and a climate model, we investigate anthropogenic impacts on biogenic SOA at both decadal and centennial timescales. Results show that despite reductions in biogenic precursor emissions, SOA has been strongly amplified by anthropogenic emissions since the preindustrial era and exerts a cooling radiative forcing.
Yuyang Li, Jiewen Shen, Bin Zhao, Runlong Cai, Shuxiao Wang, Yang Gao, Manish Shrivastava, Da Gao, Jun Zheng, Markku Kulmala, and Jingkun Jiang
Atmos. Chem. Phys., 23, 8789–8804, https://doi.org/10.5194/acp-23-8789-2023, https://doi.org/10.5194/acp-23-8789-2023, 2023
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We set up a new parameterization for 1.4 nm particle formation rates from sulfuric acid–dimethylamine (SA–DMA) nucleation, fully including the effects of coagulation scavenging and cluster stability. Incorporating the new parameterization into 3-D chemical transport models, we achieved better consistencies between simulation results and observation data. This new parameterization provides new insights into atmospheric nucleation simulations and its effects on atmospheric pollution or health.
Cited articles
Aimanant, S. and Ziemann, P. J.: Development of Spectrophotometric Methods for the Analysis of Functional Groups in Oxidized Organic Aerosol, Aerosol Sci. Tech., 47, 581–591, https://doi.org/10.1080/02786826.2013.773579, 2013.
Aumont, B., Szopa, S., and Madronich, S.: Modelling the evolution of organic carbon during its gas-phase tropospheric oxidation: development of an explicit model based on a self generating approach, Atmos. Chem. Phys., 5, 2497–2517, https://doi.org/10.5194/acp-5-2497-2005, 2005.
Balaban, A. T.: Applications of graph theory in chemistry, J. Chem. Inf. Comp. Sci., 25, 334–343, https://doi.org/10.1021/ci00047a033, 1985.
Barley, M. H., Topping, D., Lowe, D., Utembe, S., and McFiggans, G.: The sensitivity of secondary organic aerosol (SOA) component partitioning to the predictions of component properties – Part 3: Investigation of condensed compounds generated by a near-explicit model of VOC oxidation, Atmos. Chem. Phys., 11, 13145–13159, https://doi.org/10.5194/acp-11-13145-2011, 2011.
Barnard, J. M.: Substructure searching methods: Old and new, J. Chem. Inf. Comp. Sci., 33, 532–538, https://doi.org/10.1021/ci00014a001, 1993.
Berger, F., Flamm, C., Gleiss, P. M., Leydold, J., and Stadler, P. F.: Counterexamples in Chemical Ring Perception, J. Chem. Inf. Comp. Sci., 44, 323–331, https://doi.org/10.1021/ci030405d, 2004.
Bloss, C., Wagner, V., Jenkin, M. E., Volkamer, R., Bloss, W. J., Lee, J. D., Heard, D. E., Wirtz, K., Martin-Reviejo, M., Rea, G., Wenger, J. C., and Pilling, M. J.: Development of a detailed chemical mechanism (MCMv3.1) for the atmospheric oxidation of aromatic hydrocarbons, Atmos. Chem. Phys., 5, 641–664, https://doi.org/10.5194/acp-5-641-2005, 2005.
Brown, W. H., Foote, C. S., Iverson, B. L., and Anslyn, E. V.: Organic Chemistry, Books/Cole, Cengage learning, 20 Davis Drive, Belmont, CA 94002-3098, USA, 2012.
Cappa, C. D. and Wilson, K. R.: Multi-generation gas-phase oxidation, equilibrium partitioning, and the formation and evolution of secondary organic aerosol, Atmos. Chem. Phys., 12, 9505–9528, https://doi.org/10.5194/acp-12-9505-2012, 2012.
Chan, M. N., Nah, T., and Wilson, K. R.: Real time in situ chemical characterization of sub-micron organic aerosols using Direct Analysis in Real Time mass spectrometry (DART-MS): the effect of aerosol size and volatility, Analyst, 138, 3749–3757, https://doi.org/10.1039/C3AN00168G, 2013.
Chhabra, P. S., Lambe, A. T., Canagaratna, M. R., Stark, H., Jayne, J. T., Onasch, T. B., Davidovits, P., Kimmel, J. R., and Worsnop, D. R.: Application of high-resolution time-of-flight chemical ionization mass spectrometry measurements to estimate volatility distributions of a-pinene and naphthalene oxidation products, Atmos. Meas. Tech., 8, 1–18, https://doi.org/10.5194/amt-8-1-2015, 2015.
Cleveland, M. J., Ziemba, L. D., Griffin, R. J., Dibb, J. E., Anderson, C. H., Lefer, B., and Rappengluck, B.: Characterization of urban aerosol using aerosol mass spectrometry and proton nuclear magnetic resonance spectroscopy, Atmos. Environ., 54, 511–518, https://doi.org/10.1016/j.atmosenv.2012.02.074, 2012.
Compernolle, S., Ceulemans, K., and Müller, J.-F.: EVAPORATION: a new vapour pressure estimation methodfor organic molecules including non-additivity and intramolecular interactions, Atmos. Chem. Phys., 11, 9431–9450, https://doi.org/10.5194/acp-11-9431-2011, 2011.
Craig, R. L., Bondy, A. L., and Ault, A. P.: Surface Enhanced Raman Spectroscopy Enables Observations of Previously Undetectable Secondary Organic Aerosol Components at the Individual Particle Level, Anal. Chem., 87, 7510–7514, https://doi.org/10.1021/acs.analchem.5b01507, 2015.
Cubison, M. J., Ortega, A. M., Hayes, P. L., Farmer, D. K., Day, D., Lechner, M. J., Brune, W. H., Apel, E., Diskin, G. S., Fisher, J. A., Fuelberg, H. E., Hecobian, A., Knapp, D. J., Mikoviny, T., Riemer, D., Sachse, G. W., Sessions, W., Weber, R. J., Weinheimer, A. J., Wisthaler, A., and Jimenez, J. L.: Effects of aging on organic aerosol from open biomass burning smoke in aircraft and laboratory studies, Atmos. Chem. Phys., 11, 12049–12064, https://doi.org/10.5194/acp-11-12049-2011, 2011.
Damian, V., Sandu, A., Damian, M., Potra, F., and Carmichael, G. R.: The kinetic preprocessor KPP-a software environment for solving chemical kinetics, Comput. Chem. Eng., 26, 1567–1579, https://doi.org/10.1016/S0098-1354(02)00128-X, 2002.
Daumit, K. E., Kessler, S. H., and Kroll, J. H.: Average chemical properties and potential formation pathways of highly oxidized organic aerosol, Faraday Discuss., 165, 181–202, https://doi.org/10.1039/C3FD00045A, 2013.
DAYLIGHT Chemical Information Systems, Inc.: available at: http://www.daylight.com/dayhtml/doc/theory/theory.smarts.html, last access: 30 September 2015.
Decesari, S., Facchini, M. C., Fuzzi, S., and Tagliavini, E.: Characterization of water-soluble organic compounds in atmospheric aerosol: A new approach, J. Geophys. Res.-Atmos., 105, 1481–1489, https://doi.org/10.1029/1999JD900950, 2000.
Donahue, N. M.: Atmospheric chemistry: The reaction that wouldn't quit, Nature Chemistry, 3, 98–99, https://doi.org/10.1038/nchem.941, 2011.
Donahue, N. M., Robinson, A. L., Stanier, C. O., and Pandis, S. N.: Coupled partitioning, dilution, and chemical aging of semivolatile organics, Environ. Sci. Technol., 40, 2635–2643, https://doi.org/10.1021/es052297c, 2006.
Donahue, N. M., Henry, K. M., Mentel, T. F., Kiendler-Scharr, A., Spindler, C., Bohn, B., Brauers, T., Dorn, H. P., Fuchs, H., Tillmann, R., Wahner, A., Saathoff, H., Naumann, K.-H., Moehler, O., Leisner, T., Mueller, L., Reinnig, M.-C., Hoffmann, T., Salo, K., Hallquist, M., Frosch, M., Bilde, M., Tritscher, T., Barmet, P., Praplan, A. P., DeCarlo, P. F., Dommen, J., Prevot, A. S. H., and Baltensperger, U.: Aging of biogenic secondary organic aerosol via gas-phase OH radical reactions, P. Natl. Acad. Sci. USA, 109, 13503–13508, https://doi.org/10.1073/pnas.1115186109, 2012.
Downs, G. M., Gillet, V. J., Holliday, J. D., and Lynch, M. F.: Review of ring perception algorithms for chemical graphs, J. Chem. Inf. Comp. Sci., 29, 172–187, https://doi.org/10.1021/ci00063a007, 1989.
Dron, J., El Haddad, I., Temime-Roussel, B., Jaffrezo, J.-L., Wortham, H., and Marchand, N.: Functional group composition of ambient and source organic aerosols determined by tandem mass spectrometry, Atmos. Chem. Phys., 10, 7041–7055, https://doi.org/10.5194/acp-10-7041-2010, 2010.
Ehn, M., Thornton, J. A., Kleist, E., Sipilä, M., Junninen, H., Pullinen, I., Springer, M., Rubach, F., Tillmann, R., Lee, B., Lopez-Hilfiker, F., Andres, S., Acir, I.-H., Rissanen, M., Jokinen, T., Schobesberger, S., Kangasluoma, J., Kontkanen, J., Nieminen, T., Kurtén, T., Nielsen, L. B., Jø gensen, S., Kjaergaard, H. G., Canagaratna, M., Maso, M. D., Berndt, T., Petäjä, T., Wahner, A., Kerminen, V.-M., Kulmala, M., Worsnop, D. R., Wildt, J., and Mentel, T. F.: A large source of low-volatility secondary organic aerosol, Nature, 506, 476–479, https://doi.org/10.1038/nature13032, 2014.
Ehrlich, H.-C. and Rarey, M.: Systematic benchmark of substructure search in molecular graphs – From Ullmann to VF2, Journal of Cheminformatics, 4, 13, https://doi.org/10.1186/1758-2946-4-13, 2012.
Enoch, S. J., Madden, J. C., and Cronin, M. T. D.: Identification of mechanisms of toxic action for skin sensitisation using a SMARTS pattern based approach, SAR and QSAR, Environ. Res., 19, 555–578, https://doi.org/10.1080/10629360802348985, 2008.
Fine, P. M., Cass, G. R., and Simoneit, B. R. T.: Chemical characterization of fine particle emissions from the fireplace combustion of woods grown in the southern United States, Environ. Sci. Technol., 36, 1442–1451, https://doi.org/10.1021/es0108988, 2002.
Fooshee, D. R., Nguyen, T. B., Nizkorodov, S. A., Laskin, J., Laskin, A., and Badi, P.: COBRA: A Computational Brewing Application for Predicting the Molecular Composition of Organic Aerosols, Environ. Sci. Technol., 46, 6048–6055, https://doi.org/10.1021/es3003734, 2012.
Fraser, M. P., Cass, G. R., Simoneit, B. R. T., and Rasmussen, R. A.: Air quality model evaluation data for organics. 5. C-6-C-22 nonpolar and semipolar aromatic compounds, Environ. Sci. Technol., 32, 1760–1770, https://doi.org/10.1021/es970349v, 1998.
Fraser, M. P., Cass, G. R., and Simoneit, B. R. T.: Air quality model evaluation data for organics. 6. C-3-C-24 organic acids, Environ. Sci. Technol., 37, 446–453, https://doi.org/10.1021/es0209262, 2003.
Griffin, R. J., Dabdub, D., Kleeman, M. J., Fraser, M. P., Cass, G. R., and Seinfeld, J. H.: Secondary organic aerosol – 3. Urban/regional scale model of size- and composition-resolved aerosols, J. Geophys. Res.-Atmos., 107, 4334, https://doi.org/10.1029/2001JD000544, 2002.
Grosjean, E., Grosjean, D., Fraser, M. P., and Cass, G. R.: Air quality model evaluation data for organics .3. Peroxyacetyl nitrate and peroxypropionyl nitrate in Los Angeles air, Environ. Sci. Technol., 30, 2704–2714, https://doi.org/10.1021/es9508535, 1996.
Hamilton, J. F., Webb, P. J., Lewis, A. C., Hopkins, J. R., Smith, S., and Davy, P.: Partially oxidised organic components in urban aerosol using GCXGC-TOF/MS, Atmos. Chem. Phys., 4, 1279–1290, https://doi.org/10.5194/acp-4-1279-2004, 2004.
Hann, M., Hudson, B., Lewell, X., Lifely, R., Miller, L., and Ramsden, N.: Strategic Pooling of Compounds for High-Throughput Screening, J. Chem. Inf. Comp. Sci., 39, 897–902, https://doi.org/10.1021/ci990423o, 1999.
Hawkins, L. N. and Russell, L. M.: Oxidation of ketone groups in transported biomass burning aerosol from the 2008 Northern California Lightning Series fires, Atmos. Environ., 44, 4142–4154, https://doi.org/10.1016/j.atmosenv.2010.07.036, 2010.
Henderson, B. H.: Kinetic Pre-Processor with updates to allow working with MCM, https://doi.org/10.5281/zenodo.44682, 2016.
Hennigan, C. J., Sullivan, A. P., Collett, J. L., and Robinson, A. L.: Levoglucosan stability in biomass burning particles exposed to hydroxyl radicals, Geophys. Res. Lett., 37, L09806, https://doi.org/10.1029/2010GL043088, 2010.
Heringa, M. F., DeCarlo, P. F., Chirico, R., Lauber, A., Doberer, A., Good, J., Nussbaumer, T., Keller, A., Burtscher, H., Richard, A., Miljevic, B., Prevot, A. S. H., and Baltensperger, U.: Time-Resolved Characterization of Primary Emissions from Residential Wood Combustion Appliances, Environ. Sci. Technol., 46, 11418–11425, https://doi.org/10.1021/es301654w, 2012.
Herrmann, H., Tilgner, A., Barzaghi, P., Majdik, Z., Gligorovski, S., Poulain, L., and Monod, A.: Towards a more detailed description of tropospheric aqueous phase organic chemistry: CAPRAM 3.0, Atmos. Environ., 39, 4351–4363, https://doi.org/10.1016/j.atmosenv.2005.02.016, 2005.
Hildemann, L. M., Markowski, G. R., and Cass, G. R.: Chemical-composition of Emissions From Urban Sources of Fine Organic Aerosol, Environ. Sci. Technol., 25, 744–759, https://doi.org/10.1021/es00016a021, 1991.
Jayne, J. T., Leard, D. C., Zhang, X. F., Davidovits, P., Smith, K. A., Kolb, C. E., and Worsnop, D. R.: Development of an aerosol mass spectrometer for size and composition analysis of submicron particles, Aerosol Sci. Tech., 33, 49–70, https://doi.org/10.1080/027868200410840, 2000.
Jenkin, M. E.: Modelling the formation and composition of secondary organic aerosol from α- and β-pinene ozonolysis using MCM v3, Atmos. Chem. Phys., 4, 1741–1757, https://doi.org/10.5194/acp-4-1741-2004, 2004.
Jenkin, M. E., Saunders, S. M., and Pilling, M. J.: The tropospheric degradation of volatile organic compounds: a protocol for mechanism development, Atmos. Environ., 31, 81–104, https://doi.org/10.1016/S1352-2310(96)00105-7, 1997.
Jenkin, M. E., Saunders, S. M., Wagner, V., and Pilling, M. J.: Protocol for the development of the Master Chemical Mechanism, MCM v3 (Part B): tropospheric degradation of aromatic volatile organic compounds, Atmos. Chem. Phys., 3, 181–193, https://doi.org/10.5194/acp-3-181-2003, 2003.
Kalberer, M., Sax, M., and Samburova, V.: Molecular size evolution of oligomers in organic aerosols collected in urban atmospheres and generated in a smog chamber, Environ. Sci. Technol., 40, 5917–5922, https://doi.org/10.1021/es0525760, 2006.
Kenny, P. W., Montanari, C. A., and Prokopczyk, I. M.: ClogPalk: a method for predicting alkane/water partition coefficient, Journal of Computer-Aided Molecular Design, 27, 389–402, https://doi.org/10.1007/s10822-013-9655-5, 2013.
Kerber, A., Laue, R., Meringer, M., Raocker, C., and Schymanski, E.: Mathematical Chemistry and Chemoinformatics: Structure Generation, Elucidation and Quantitative Structure-Property Relationships, Walter de Gruyter, Berlin, Germany, 2014.
Kroll, J. H., Donahue, N. M., Jimenez, J. L., Kessler, S. H., Canagaratna, M. R., Wilson, K. R., Altieri, K. E., Mazzoleni, L. R., Wozniak, A. S., Bluhm, H., Mysak, E. R., Smith, J. D., Kolb, C. E., and Worsnop, D. R.: Carbon oxidation state as a metric for describing the chemistry of atmospheric organic aerosol, Nature Chemistry, 3, 133–139, https://doi.org/10.1038/nchem.948, 2011.
Kroll, J. H., Lim, C. Y., Kessler, S. H., and Wilson, K. R.: Heterogeneous Oxidation of Atmospheric Organic Aerosol: Kinetics of Changes to the Amount and Oxidation State of Particle-Phase Organic Carbon, J. Phys. Chem. A, 119, 10767–10783, https://doi.org/10.1021/acs.jpca.5b06946, 2015.
Lai, C., Liu, Y., Ma, J., Ma, Q., and He, H.: Degradation kinetics of levoglucosan initiated by hydroxyl radical under different environmental conditions, Atmos. Environ., 91, 32–39, 2014.
Landrum, G.: RDKit: Open-source cheminformatics, available at: http://www.rdkit.org, last access: 30 September 2015.
Laskin, J., Eckert, P. A., Roach, P. J., Heath, B. S., Nizkorodov, S. A., and Laskin, A.: Chemical Analysis of Complex Organic Mixtures Using Reactive Nanospray Desorption Electrospray Ionization Mass Spectrometry, Anal. Chem., 84, 7179–7187, https://doi.org/10.1021/ac301533z, 2012.
Leithead, A., Li, S.-M., Hoff, R., Cheng, Y., and Brook, J.: Levoglucosan and dehydroabietic acid: Evidence of biomass burning impact on aerosols in the Lower Fraser Valley, Atmos. Environ., 40, 2721–2734, https://doi.org/10.1016/j.atmosenv.2005.09.084, 2006.
Lim, H. J. and Turpin, B. J.: Origins of primary and secondary organic aerosol in Atlanta: Results' of time-resolved measurements during the Atlanta supersite experiment, Environ. Sci. Technol., 36, 4489–4496, https://doi.org/10.1021/es0206487, 2002.
Liu, S., Takahama, S., Russell, L. M., Gilardoni, S., and Baumgardner, D.: Oxygenated organic functional groups and their sources in single and submicron organic particles in MILAGRO 2006 campaign, Atmos. Chem. Phys., 9, 6849–6863, https://doi.org/10.5194/acp-9-6849-2009, 2009.
Maria, S. F., Russell, L. M., Turpin, B. J., and Porcja, R. J.: FTIR measurements of functional groups and organic mass in aerosol samples over the Caribbean, Atmos. Environ., 36, 5185–5196, https://doi.org/10.1016/S1352-2310(02)00654-4, 2002.
Maria, S. F., Russell, L. M., Turpin, B. J., Porcja, R. J., Campos, T. L., Weber, R. J., and Huebert, B. J.: Source signatures of carbon monoxide and organic functional groups in Asian Pacific Regional Aerosol Characterization Experiment (ACE-Asia) submicron aerosol types, J. Geophys. Res.-Atmos., 108, 8637, https://doi.org/10.1029/2003JD003703, 2003.
May, J. W. and Steinbeck, C.: Efficient ring perception for the Chemistry Development Kit, Journal of Cheminformatics, 6, 3, https://doi.org/10.1186/1758-2946-6-3, 2014.
Miloslav, N., Jiri, J., and Bedrich, K.: IUPAC Compendium of Chemical Terminology – the Gold Book, available at: http://goldbook.iupac.org, last access: 30 September 2015.
Ming, Y. and Russell, L. M.: Predicted hygroscopic growth of sea salt aerosol, J. Geophys. Res.-Atmos., 106, 28259–28274, https://doi.org/10.1029/2001JD000454, 2001.
Nguyen, T. B., Nizkorodov, S. A., Laskin, A., and Laskin, J.: An approach toward quantification of organic compounds in complex environmental samples using high-resolution electrospray ionization mass spectrometry, Analytical Methods, 5, 72–80, https://doi.org/10.1039/c2ay25682g, 2013.
O'Boyle, N. M., Morley, C., and Hutchison, G. R.: Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit, Chem. Cent. J., 2, 5, https://doi.org/10.1186/1752-153X-2-5, 2008.
O'Boyle, N. M., Banck, M., James, C. A., Morley, C., Vandermeersch, T., and Hutchison, G. R.: Open Babel: An open chemical toolbox, Journal of Cheminformatics, 3, 33, https://doi.org/10.1186/1758-2946-3-33, 2011.
Olah, M., Bologa, C., and Oprea, T.: An automated PLS search for biologically relevant QSAR descriptors, J. Comput. Aid. Mol. Des., 18, 437–449, https://doi.org/10.1007/s10822-004-4060-8, 2004.
Paatero, P. and Tapper, U.: Positive Matrix Factorization – A Nonnegative Factor Model With Optimal Utilization of Error-estimates of Data Values, Environmetrics, 5, 111–126, https://doi.org/10.1002/env.3170050203, 1994.
Pankow, J. F. and Asher, W. E.: SIMPOL.1: a simple group contribution method for predicting vapor pressures and enthalpies of vaporization of multifunctional organic compounds, Atmos. Chem. Phys., 8, 2773–2796, https://doi.org/10.5194/acp-8-2773-2008, 2008.
Pankow, J. F. and Barsanti, K. C.: The carbon number-polarity grid: A means to manage the complexity of the mix of organic compounds when modeling atmospheric organic particulate matter, Atmos. Environ., 43, 2829–2835, https://doi.org/10.1016/j.atmosenv.2008.12.050, 2009.
Pavia, D., Lampman, G., and Kriz, G.: Introduction to Spectroscopy, Brooks/Cole Pub Co., 2008.
Pence, H. E. and Williams, A.: ChemSpider: An Online Chemical Information Resource, J. Chem. Educ., 87, 1123–1124, https://doi.org/10.1021/ed100697w, 2010.
Radzi bin Abas, M., Oros, D. R., and Simoneit, B. R. T.: Biomass burning as the main source of organic aerosol particulate matter in Malaysia during haze episodes, Chemosphere, 55, 1089–95, https://doi.org/10.1016/j.chemosphere.2004.02.002, 2004.
Raventos-Duran, T., Camredon, M., Valorso, R., Mouchel-Vallon, C., and Aumont, B.: Structure-activity relationships to estimate the effective Henry's law constants of organics of atmospheric interest, Atmos. Chem. Phys., 10, 7643–7654, https://doi.org/10.5194/acp-10-7643-2010, 2010.
Rogge, W. F., Hildemann, L. M., Mazurek, M. A., Cass, G. R., and Simoneit, B. R. T.: Sources of Fine Organic Aerosol .2. Noncatalyst and Catalyst-equipped Automobiles and Heavy-duty Diesel Trucks, Environ. Sci. Technol., 27, 636–651, https://doi.org/10.1021/es00041a007, 1993.
Rogge, W. F., Hildemann, L. M., Mazurek, M. A., Cass, G. R., and Simoneit, B. R. T.: Sources of fine organic aerosol. 9. Pine, oak and synthetic log combustion in residential fireplaces, Environ. Sci. Technol., 32, 13–22, https://doi.org/10.1021/es960930b, 1998.
Ruggeri, G., Bernhard, F. A., Henderson, B. H., and Takahama, S.: Model-measurement comparison of functional group abundance in a-pinene and 1,3,5-trimethylbenzene secondary organic aerosol formation, Atmos. Chem. Phys. Discuss., https://doi.org/10.5194/acp-2016-46, in review, 2016.
Russell, L. M.: Aerosol organic-mass-to-organic-carbon ratio measurements, Environ. Sci. Technol., 37, 2982–2987, https://doi.org/10.1021/es026123w, 2003.
Russell, L. M., Bahadur, R., Hawkins, L. N., Allan, J., Baumgardner, D., Quinn, P. K., and Bates, T. S.: Organic aerosol characterization by complementary measurements of chemical bonds and molecular fragments, Atmos. Environ., 43, 6100–6105, https://doi.org/10.1016/j.atmosenv.2009.09.036, 2009.
Russell, L. M., Bahadur, R., and Ziemann, P. J.: Identifying organic aerosol sources by comparing functional group composition in chamber and atmospheric particles, P. Natl. Acad. Sci. USA, 108, 3516–3521, https://doi.org/10.1073/pnas.1006461108, 2011.
Sandu, A. and Sander, R.: Technical note: Simulating chemical systems in Fortran90 and Matlab with the Kinetic PreProcessor KPP-2.1, Atmos. Chem. Phys., 6, 187–195, https://doi.org/10.5194/acp-6-187-2006, 2006.
Saunders, S. M., Jenkin, M. E., Derwent, R. G., and Pilling, M. J.: Protocol for the development of the Master Chemical Mechanism, MCM v3 (Part A): tropospheric degradation of non-aromatic volatile organic compounds, Atmos. Chem. Phys., 3, 161–180, https://doi.org/10.5194/acp-3-161-2003, 2003.
Schilling Fahnestock, K. A., Yee, L. D., Loza, C. L., Coggon, M. M., Schwantes, R., Zhang, X., Dalleska, N. F., and Seinfeld, J. H.: Secondary Organic Aerosol Composition from C12 Alkanes, J. Phys. Chem. A, 119, 4281–4297, https://doi.org/10.1021/jp501779w, 2015.
Seinfeld, J. H. and Pandis, S. N.: Atmospheric Chemistry and Physics: From Air Pollution to Climate Change, John Wiley & Sons, New York, 2nd Edn., 2006.
Shiraiwa, M., Berkemeier, T., Schilling-Fahnestock, K. A., Seinfeld, J. H., and Pöschl, U.: Molecular corridors and kinetic regimes in the multiphase chemical evolution of secondary organic aerosol, Atmos. Chem. Phys., 14, 8323–8341, https://doi.org/10.5194/acp-14-8323-2014, 2014.
Simoneit, B. R. T.: A review of biomarker compounds as source indicators and tracers for air pollution, Environ. Sci. Pollut. R., 6, 159–169, https://doi.org/10.1007/BF02987621, 1999.
Steinbeck, C., Han, Y., Kuhn, S., Horlacher, O., Luttmann, E., and Willighagen, E.: The Chemistry Development Kit (CDK): An Open-Source Java Library for Chemo- and Bioinformatics, J. Chem. Inf. Comp. Sci., 43, 493–500, https://doi.org/10.1021/ci025584y, 2003.
Suda, S. R., Petters, M. D., Yeh, G. K., Strollo, C., Matsunaga, A., Faulhaber, A., Ziemann, P. J., Prenni, A. J., Carrico, C. M., Sullivan, R. C., and Kreidenweis, S. M.: Influence of Functional Groups on Organic Aerosol Cloud Condensation Nucleus Activity, Environ. Sci. Technol., https://doi.org/10.1021/es502147y, 2014.
Swain, M.: ChemSpiPy, available at: http://chemspipy.readthedocs.org, last access: 30 September 2015.
Takahama, S.: APRL Substructure Search Program, https://doi.org/10.5281/zenodo.34975, 2015.
Topping, D., Barley, M., Bane, M. K., Higham, N., Aumont, B., Dingle, N., and McFiggans, G.: UManSysProp v1.0: an online and open-source facility for molecular property prediction and atmospheric aerosol calculations, Geosci. Model Dev., 9, 899–914, https://doi.org/10.5194/gmd-9-899-2016, 2016.
Vogel, A. L., Äijälä, M., Corrigan, A. L., Junninen, H., Ehn, M., Petäjä, T., Worsnop, D. R., Kulmala, M., Russell, L. M., Williams, J., and Hoffmann, T.: In situ submicron organic aerosol characterization at a boreal forest research station during HUMPPA-COPEC 2010 using soft and hard ionization mass spectrometry, Atmos. Chem. Phys., 13, 10933–10950, https://doi.org/10.5194/acp-13-10933-2013, 2013.
Walters, W. and Murcko, M. A.: Prediction of “drug-likeness”, Adv. Drug Deliver. Rev., 54, 255–271, https://doi.org/10.1016/S0169-409X(02)00003-0, 2002.
Weininger, D.: Smiles, A Chemical Language and Information-system .1. Introduction To Methodology and Encoding Rules, J. Chem. Inf. Comp. Sci., 28, 31–36, https://doi.org/10.1021/ci00057a005, 1988.
Williams, B. J., Goldstein, A. H., Kreisberg, N. M., and Hering, S. V.: An in-situ instrument for speciated organic composition of atmospheric aerosols: Thermal Desorption Aerosol GC/MS-FID (TAG), Aerosol Sci. Tech., 40, 627–638, https://doi.org/10.1080/02786820600754631, 2006.
Yatavelli, R. L. N., Stark, H., Thompson, S. L., Kimmel, J. R., Cubison, M. J., Day, D. A., Campuzano-Jost, P., Palm, B. B., Hodzic, A., Thornton, J. A., Jayne, J. T., Worsnop, D. R., and Jimenez, J. L.: Semicontinuous measurements of gas–particle partitioning of organic acids in a ponderosa pine forest using a MOVI-HRToF-CIMS, Atmos. Chem. Phys., 14, 1527–1546, https://doi.org/10.5194/acp-14-1527-2014, 2014.
Yeh, G. K. and Ziemann, P. J.: Gas-Wall Partitioning of Oxygenated Organic Compounds: Measurements, Structure-Activity Relationships, and Correlation with Gas Chromatographic Retention Factor, Aerosol Sci. Tech., 49, 727–738, https://doi.org/10.1080/02786826.2015.1068427, 2015.
Zhang, Q., Jimenez, J. L., Canagaratna, M. R., Allan, J. D., Coe, H., Ulbrich, I., Alfarra, M. R., Takami, A., Middlebrook, A. M., Sun, Y. L., Dzepina, K., Dunlea, E., Docherty, K., DeCarlo, P. F., Salcedo, D., Onasch, T., Jayne, J. T., Miyoshi, T., Shimono, A., Hatakeyama, S., Takegawa, N., Kondo, Y., Schneider, J., Drewnick, F., Borrmann, S., Weimer, S., Demerjian, K., Williams, P., Bower, K., Bahreini, R., Cottrell, L., Griffin, R. J., Rautiainen, J., Sun, J. Y., Zhang, Y. M., and Worsnop, D. R.: Ubiquity and dominance of oxygenated species in organic aerosols in anthropogenically-influenced Northern Hemisphere midlatitudes, Geophys. Res. Lett., 34, L13801, https://doi.org/10.1029/2007GL029979, 2007.
Zuend, A., Marcolli, C., Luo, B. P., and Peter, T.: A thermodynamic model of mixed organic-inorganic aerosols to predict activity coefficients, Atmos. Chem. Phys., 8, 4559–4593, https://doi.org/10.5194/acp-8-4559-2008, 2008.
Zuend, A., Marcolli, C., Booth, A. M., Lienhard, D. M., Soonsin, V., Krieger, U. K., Topping, D. O., McFiggans, G., Peter, T., and Seinfeld, J. H.: New and extended parameterization of the thermodynamic model AIOMFAC: calculation of activity coefficients for organic-inorganic mixtures containing carboxyl, hydroxyl, carbonyl, ether, ester, alkenyl, alkyl, and aromatic functional groups, Atmos. Chem. Phys., 11, 9155–9206, https://doi.org/10.5194/acp-11-9155-2011, 2011.
Short summary
We present a set of tools for mapping molecular information to functional group composition. This allows us to reduce the complexity of representing the organic aerosol composition, as it consists of hundreds of thousands of different compounds. We describe the tools and methods for validation, and demonstrate several applications in which this tool can facilitate measurement intercomparisons and chemical modeling of aerosol chemistry.
We present a set of tools for mapping molecular information to functional group composition....
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