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Predicting Thermal Behavior of Secondary Organic Aerosols

Metadata Updated: November 12, 2020

Volume concentrations of secondary organic aerosol (SOA) are measured in 139 steady-state, single precursor hydrocarbon oxidation experiments after passing through a temperature controlled inlet. The response to change in temperature is well predicted through a feedforward Artificial Neural Network. The most parsimonious model, as indicated by Akaike’s Information Criterion, Corrected (AIC,C), utilizes 11 input variables, a single hidden layer of 4 tanh activation function nodes, and a single linear output function. This model predicts thermal behavior of single precursor aerosols to less than ± 5%, which is within the measurement uncertainty, while limiting the problem of overfitting. Prediction of thermal behavior of SOA can be achieved by a concise number of descriptors of the precursor hydrocarbon including the number of internal and external double bonds, number of methyl- and ethyl- functional groups, molecular weight, number of ring structures, in addition to the volume of SOA formed, and an indicator of which of four oxidant precursors was used to initiate reactions (NOx photo-oxidation, photolysis of H2O2, ozonolysis, or thermal decomposition of N2O5). Additional input variables, such as, chamber volumetric residence time, relative humidity, initial concentration of oxides of nitrogen, reacted hydrocarbon concentration, and further descriptors of the precursor hydrocarbon, including carbon number, number of oxygen atoms, and number of aromatic ring structures, lead to over fit models, and are unnecessary for an efficient, accurate predictive model of thermal behavior of SOA. This work indicates that predictive statistical modeling methods may be complementary to descriptive techniques for use in parameterization of air quality models.

This dataset is associated with the following publication: Offenberg, J., M. Lewandowski, T. Kleindienst, K. Docherty, J. Krug, T. Riedel, D. Olson, and M. Jaoui. Predicting Thermal Behavior of Secondary Organic Aerosols. ENVIRONMENTAL SCIENCE & TECHNOLOGY. American Chemical Society, Washington, DC, USA, 51(17): 9911-9919, (2017).

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Public: This dataset is intended for public access and use. License: See this page for license information.

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Metadata Created Date November 12, 2020
Metadata Updated Date November 12, 2020

Metadata Source

Harvested from EPA ScienceHub

Additional Metadata

Resource Type Dataset
Metadata Created Date November 12, 2020
Metadata Updated Date November 12, 2020
Publisher U.S. EPA Office of Research and Development (ORD)
Data Last Modified 2017-07-26
Public Access Level public
Bureau Code 020:00
Schema Version
Harvest Object Id 0acf5251-472a-41e0-b7b8-ff1b1e186e85
Harvest Source Id 04b59eaf-ae53-4066-93db-80f2ed0df446
Harvest Source Title EPA ScienceHub
Program Code 020:094
Publisher Hierarchy U.S. Government > U.S. Environmental Protection Agency > U.S. EPA Office of Research and Development (ORD)
Related Documents
Source Datajson Identifier True
Source Hash 8bd90c9430efe757de7d619849a7d217c99fd730
Source Schema Version 1.1

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