| Title: | Volatility Parametrization of Low-Volatile Components of Ambient Organic Aerosols Based on Molecular Formulas |
| Author(s): | Yang X; Ren S; Wang Y; Yang G; Li Y; Li C; Wang L; Yao L; Wang L; |
| Address: | "Shanghai Key Laboratory of Atmospheric Particle Pollution and Prevention (LAP3), Department of Environmental Science & Engineering, Fudan University, Jiangwan Campus, Shanghai 200438, China. Collaborative Innovation Center of Climate Change, Nanjing 210023, China. Shanghai Institute of Pollution Control and Ecological Security, Shanghai 200092, China. IRDR International Center of Excellence on Risk Interconnectivity and Governance on Weather/Climate Extremes Impact and Public Health, Fudan University, Shanghai 200438, China" |
| ISSN/ISBN: | 1520-5851 (Electronic) 0013-936X (Linking) |
| Abstract: | "Evaluating the volatility of organic compounds based solely on their molecular formulas would avoid tough demands in deriving molecular structures. Here, we deployed an iodide-adduct Long Time-of-Flight Chemical Ionization Mass Spectrometry (LToF-CIMS) combined with a Filter Inlet for Gases and AEROsols (FIGAERO) to investigate molecular formulas and thermograms of organic compounds on ambient particulate samples collected in the summer of 2021 in a suburban site of Shanghai and to estimate saturation vapor pressures of low- and semivolatile components of ambient organic aerosols. Then, a hierarchical cluster analysis and a subsequent classification of obtained clusters by similarity calculation were applied to the measured data set of molecular formulas and saturation vapor pressures of organic aerosols with at least a 2/3 appearance frequency, together with a similar data set collected at a rural site in the Beijing-Tianjin-Hebei region during the winter of 2018 (Ren et al., 2018), to classify all compounds into multiple groups. For each group of compounds, parametrizations between volatility and elemental composition were derived, and then relationships between each group of parameters and the mean O:C were established to achieve a volatility-molecular formula parametrization with the O:C as a key input. Statistical comparison of estimated volatilities of low-volatile organic compounds shows a much better performance of our parametrization than previous molecular formula-based ones" |
| Keywords: | Volatilization China *Volatile Organic Compounds/analysis Gases/analysis Aerosols/analysis *Air Pollutants/analysis LVOCs O:C ratio grouping methods parametrization volatility; |
| Notes: | "MedlineYang, Xueyan Ren, Siman Wang, Yuwei Yang, Gan Li, Yueyang Li, Chuang Wang, Lihong Yao, Lei Wang, Lin eng Research Support, Non-U.S. Gov't 2023/07/26 Environ Sci Technol. 2023 Aug 8; 57(31):11595-11604. doi: 10.1021/acs.est.3c02073. Epub 2023 Jul 26" |
