Articles | Volume 21, issue 8
https://doi.org/10.5194/acp-21-6541-2021
© Author(s) 2021. This work is distributed under
the Creative Commons Attribution 4.0 License.
the Creative Commons Attribution 4.0 License.
https://doi.org/10.5194/acp-21-6541-2021
© Author(s) 2021. This work is distributed under
the Creative Commons Attribution 4.0 License.
the Creative Commons Attribution 4.0 License.
Research article
| 
30 Apr 2021
Research article |
| 30 Apr 2021
| 30 Apr 2021
Impact of organic molecular structure on the estimation of atmospherically relevant physicochemical parameters
Department of Civil and Environmental Engineering, Virginia Tech,
Blacksburg, VA 24060, USA
Bernard Aumont
LISA, UMR CNRS 7583, Université Paris-Est-Créteil,
Université de Paris, Institut Pierre Simon Laplace, Créteil, France
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Cited
23 citations as recorded by crossref.
- Nitrate Radicals Suppress Biogenic New Particle Formation from Monoterpene Oxidation D. Li et al. 10.1021/acs.est.3c07958
- Cloud response to co-condensation of water and organic vapors over the boreal forest L. Heikkinen et al. 10.5194/acp-24-5117-2024
- Evolution of OH reactivity in NO-free volatile organic compound photooxidation investigated by the fully explicit GECKO-A model Z. Peng et al. 10.5194/acp-21-14649-2021
- Prioritizing molecular formulae identified by non-target analysis through high-throughput modelling: application to identify compounds with high human accumulation potential from house dust Z. Zhang et al. 10.1039/D3EM00317E
- Molecular-Level Insights into the Relationship between Volatility of Organic Aerosol Constituents and PM2.5 Air Pollution Levels: A Study with Ultrahigh-Resolution Mass Spectrometry K. Wang et al. 10.1021/acs.est.3c10662
- Ch3MS-RF: a random forest model for chemical characterization and improved quantification of unidentified atmospheric organics detected by chromatography–mass spectrometry techniques E. Franklin et al. 10.5194/amt-15-3779-2022
- Volatility Parametrization of Low-Volatile Components of Ambient Organic Aerosols Based on Molecular Formulas X. Yang et al. 10.1021/acs.est.3c02073
- Volatility parameterization of ambient organic aerosols at a rural site of the North China Plain S. Ren et al. 10.5194/acp-22-9283-2022
- Temperature-dependent emissions dominate aerosol and ozone formation in Los Angeles E. Pfannerstill et al. 10.1126/science.adg8204
- Volatile organic compound fluxes in the agricultural San Joaquin Valley – spatial distribution, source attribution, and inventory comparison E. Pfannerstill et al. 10.5194/acp-23-12753-2023
- Coupling a gas chromatograph simultaneously to a flame ionization detector and chemical ionization mass spectrometer for isomer-resolved measurements of particle-phase organic compounds C. Bi et al. 10.5194/amt-14-3895-2021
- Estimated timescales for wet deposition of organic compounds as a function of Henry's law constants C. Bi & G. Isaacman-VanWertz 10.1039/D2EA00091A
- Impact of aging on the sources, volatility, and viscosity of organic aerosols in Chinese outflows T. Feng et al. 10.5194/acp-23-611-2023
- Photolytically induced changes in composition and volatility of biogenic secondary organic aerosol from nitrate radical oxidation during night-to-day transition C. Wu et al. 10.5194/acp-21-14907-2021
- Variation in chemical composition and volatility of oxygenated organic aerosol in different rural, urban, and mountain environments W. Huang et al. 10.5194/acp-24-2607-2024
- The search for sparse data in molecular datasets: Application of active learning to identify extremely low volatile organic compounds V. Besel et al. 10.1016/j.jaerosci.2024.106375
- Measurement report: Molecular composition and volatility of gaseous organic compounds in a boreal forest – from volatile organic compounds to highly oxygenated organic molecules W. Huang et al. 10.5194/acp-21-8961-2021
- Volatility of aerosol particles from NO3 oxidation of various biogenic organic precursors E. Graham et al. 10.5194/acp-23-7347-2023
- Mass spectrometry-based Aerosolomics: a new approach to resolve sources, composition, and partitioning of secondary organic aerosol M. Thoma et al. 10.5194/amt-15-7137-2022
- Data‐Driven Compound Identification in Atmospheric Mass Spectrometry H. Sandström et al. 10.1002/advs.202306235
- Machine Learning for Predicting Chemical Potentials of Multifunctional Organic Compounds in Atmospherically Relevant Solutions N. Hyttinen et al. 10.1021/acs.jpclett.2c02612
- Atomic structures, conformers and thermodynamic properties of 32k atmospheric molecules V. Besel et al. 10.1038/s41597-023-02366-x
- Missing Measurements of Sesquiterpene Ozonolysis Rates and Composition Limit Understanding of Atmospheric Reactivity G. Isaacman-VanWertz et al. 10.1021/acs.est.3c10348
22 citations as recorded by crossref.
- Nitrate Radicals Suppress Biogenic New Particle Formation from Monoterpene Oxidation D. Li et al. 10.1021/acs.est.3c07958
- Cloud response to co-condensation of water and organic vapors over the boreal forest L. Heikkinen et al. 10.5194/acp-24-5117-2024
- Evolution of OH reactivity in NO-free volatile organic compound photooxidation investigated by the fully explicit GECKO-A model Z. Peng et al. 10.5194/acp-21-14649-2021
- Prioritizing molecular formulae identified by non-target analysis through high-throughput modelling: application to identify compounds with high human accumulation potential from house dust Z. Zhang et al. 10.1039/D3EM00317E
- Molecular-Level Insights into the Relationship between Volatility of Organic Aerosol Constituents and PM2.5 Air Pollution Levels: A Study with Ultrahigh-Resolution Mass Spectrometry K. Wang et al. 10.1021/acs.est.3c10662
- Ch3MS-RF: a random forest model for chemical characterization and improved quantification of unidentified atmospheric organics detected by chromatography–mass spectrometry techniques E. Franklin et al. 10.5194/amt-15-3779-2022
- Volatility Parametrization of Low-Volatile Components of Ambient Organic Aerosols Based on Molecular Formulas X. Yang et al. 10.1021/acs.est.3c02073
- Volatility parameterization of ambient organic aerosols at a rural site of the North China Plain S. Ren et al. 10.5194/acp-22-9283-2022
- Temperature-dependent emissions dominate aerosol and ozone formation in Los Angeles E. Pfannerstill et al. 10.1126/science.adg8204
- Volatile organic compound fluxes in the agricultural San Joaquin Valley – spatial distribution, source attribution, and inventory comparison E. Pfannerstill et al. 10.5194/acp-23-12753-2023
- Coupling a gas chromatograph simultaneously to a flame ionization detector and chemical ionization mass spectrometer for isomer-resolved measurements of particle-phase organic compounds C. Bi et al. 10.5194/amt-14-3895-2021
- Estimated timescales for wet deposition of organic compounds as a function of Henry's law constants C. Bi & G. Isaacman-VanWertz 10.1039/D2EA00091A
- Impact of aging on the sources, volatility, and viscosity of organic aerosols in Chinese outflows T. Feng et al. 10.5194/acp-23-611-2023
- Photolytically induced changes in composition and volatility of biogenic secondary organic aerosol from nitrate radical oxidation during night-to-day transition C. Wu et al. 10.5194/acp-21-14907-2021
- Variation in chemical composition and volatility of oxygenated organic aerosol in different rural, urban, and mountain environments W. Huang et al. 10.5194/acp-24-2607-2024
- The search for sparse data in molecular datasets: Application of active learning to identify extremely low volatile organic compounds V. Besel et al. 10.1016/j.jaerosci.2024.106375
- Measurement report: Molecular composition and volatility of gaseous organic compounds in a boreal forest – from volatile organic compounds to highly oxygenated organic molecules W. Huang et al. 10.5194/acp-21-8961-2021
- Volatility of aerosol particles from NO3 oxidation of various biogenic organic precursors E. Graham et al. 10.5194/acp-23-7347-2023
- Mass spectrometry-based Aerosolomics: a new approach to resolve sources, composition, and partitioning of secondary organic aerosol M. Thoma et al. 10.5194/amt-15-7137-2022
- Data‐Driven Compound Identification in Atmospheric Mass Spectrometry H. Sandström et al. 10.1002/advs.202306235
- Machine Learning for Predicting Chemical Potentials of Multifunctional Organic Compounds in Atmospherically Relevant Solutions N. Hyttinen et al. 10.1021/acs.jpclett.2c02612
- Atomic structures, conformers and thermodynamic properties of 32k atmospheric molecules V. Besel et al. 10.1038/s41597-023-02366-x
Latest update: 16 Aug 2024
Short summary
There are tens of thousands of different chemical compounds in the atmosphere. To tackle this complexity, there are a wide range of different methods to estimate their physical and chemical properties. We use these methods to understand how much the detailed structure of a molecule impacts its properties, and the extent to which properties can be estimated without knowing this level of detail. We find that structure matters, but methods lacking that level of detail still perform reasonably well.
There are tens of thousands of different chemical compounds in the atmosphere. To tackle this...
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