The attached extensive computational chemistry dataset was succinctly presented by Piletic et al. (Journal of Physical Chemistry A, 2017, DOI: 10.1021/acs.jpca.7b08229) and involves detailed electronic structure (density functional theory - DFT) and kinetic calculation (master equation formalism) outputs for the reactions of isoprene peroxy radical isomers with NOx. The first three tabs describe the potential energy surfaces (PESs) of the beta and delta hydroxy-peroxy isoprene isomers reacting with NO to produce NO2, HONO and organic nitrates. Microcanonical rate constants and organic nitrate yield data are presented in the fourth and fifth tabs. The PESs for the reactions of the E and Z delta hydroxy-peroxy isoprene isomers is given in the sixth tab while the seventh tab shows the PES data for the reaction of the hydroxyl radical with several organic nitrates. This dataset is associated with the following publication: Piletic, I., E. Edney, and L. Bartolotti. Barrierless Reactions with Loose Transition States Govern the Yields and Lifetimes of Organic Nitrates Derived from Isoprene. JOURNAL OF PHYSICAL CHEMISTRY A. American Chemical Society, Washington, DC, USA, 121(43): 8306-8321, (2017).

The attached extensive computational chemistry dataset was succinctly presented by Piletic et al. (Journal of Physical Chemistry A, 2017, DOI: 10.1021/acs.jpca.7b08229) and involves detailed electronic structure (density functional theory - DFT) and kinetic calculation (master equation formalism) outputs for the reactions of isoprene peroxy radical isomers with NOx. The first three tabs describe the potential energy surfaces (PESs) of the beta and delta hydroxy-peroxy isoprene isomers reacting with NO to produce NO2, HONO and organic nitrates. Microcanonical rate constants and organic nitrate yield data are presented in the fourth and fifth tabs. The PESs for the reactions of the E and Z delta hydroxy-peroxy isoprene isomers is given in the sixth tab while the seventh tab shows the PES data for the reaction of the hydroxyl radical with several organic nitrates. This dataset is associated with the following publication: Piletic, I., E. Edney, and L. Bartolotti. Barrierless Reactions with Loose Transition States Govern the Yields and Lifetimes of Organic Nitrates Derived from Isoprene. JOURNAL OF PHYSICAL CHEMISTRY A. American Chemical Society, Washington, DC, USA, 121(43): 8306-8321, (2017).

Data for Figures in manuscript. This dataset is associated with the following publication: Maestre, J., D. Wahman , and G. Speitel. Monochloramine Cometabolism by Mixed-Culture Nitrifiers under Drinking Water Conditions. ENVIRONMENTAL SCIENCE & TECHNOLOGY. American Chemical Society, Washington, DC, USA, 50(12): 6240-6248, (2016).

Data for Figures in manuscript. This dataset is associated with the following publication: Maestre, J., D. Wahman , and G. Speitel. Monochloramine Cometabolism by Mixed-Culture Nitrifiers under Drinking Water Conditions. ENVIRONMENTAL SCIENCE & TECHNOLOGY. American Chemical Society, Washington, DC, USA, 50(12): 6240-6248, (2016).

Oxidation of the monoterpene Δ3-carene (C10H16) is a potentially important and under-studied source of atmospheric secondary organic aerosol (SOA). We present chamber-based measurements of the speciated gas and particle phases during photochemical oxidation of Δ3-carene. We find evidence of highly oxidized organic molecules (HOM) in the gas phase and relatively low volatility SOA dominated by C7-C10 species. We then use computational methods to develop the first stages of a Δ3-carene photochemical oxidation mechanism and explain some of our measured compositions. We find that alkoxy bond scission of the cyclohexyl ring likely leads to efficient HOM formation, in line with previous studies. We also find a surprising role for the abstraction of primary hydrogens from methyl groups, which has been calculated to be rapid in the α-pinene system, and suggest more research is required to determine if this is more general to other systems and a feature of autoxidation. This work develops a more comprehensive view of Δ3-carene photochemical oxidation products via measurements and lays out a suggested mechanism of oxidation via computationally derived rate coefficients. This dataset is not publicly accessible because: Non-EPA data. It can be accessed through the following means: Please contact Joel Thornton at: thornton@atmos.uw.edu. Format: text files. This dataset is associated with the following publication: D'Ambro, E., N. Hyttinen, K. Møller, S. Iyer, R. Otkjær, D. Bell, J. Liu, F. Lopez-Hilfiker, S. Schobesberger, J. Shilling, A. Zelenyuk, H. Kjaergaard, J. Thornton, and T. Kurten. Pathways to highly oxidized products in the Δ3-Carene + OH system. ENVIRONMENTAL SCIENCE & TECHNOLOGY. American Chemical Society, Washington, DC, USA, 56(4): 2213-2224, (2022).

Oxidation of the monoterpene Δ3-carene (C10H16) is a potentially important and under-studied source of atmospheric secondary organic aerosol (SOA). We present chamber-based measurements of the speciated gas and particle phases during photochemical oxidation of Δ3-carene. We find evidence of highly oxidized organic molecules (HOM) in the gas phase and relatively low volatility SOA dominated by C7-C10 species. We then use computational methods to develop the first stages of a Δ3-carene photochemical oxidation mechanism and explain some of our measured compositions. We find that alkoxy bond scission of the cyclohexyl ring likely leads to efficient HOM formation, in line with previous studies. We also find a surprising role for the abstraction of primary hydrogens from methyl groups, which has been calculated to be rapid in the α-pinene system, and suggest more research is required to determine if this is more general to other systems and a feature of autoxidation. This work develops a more comprehensive view of Δ3-carene photochemical oxidation products via measurements and lays out a suggested mechanism of oxidation via computationally derived rate coefficients. This dataset is not publicly accessible because: Non-EPA data. It can be accessed through the following means: Please contact Joel Thornton at: thornton@atmos.uw.edu. Format: text files. This dataset is associated with the following publication: D'Ambro, E., N. Hyttinen, K. Møller, S. Iyer, R. Otkjær, D. Bell, J. Liu, F. Lopez-Hilfiker, S. Schobesberger, J. Shilling, A. Zelenyuk, H. Kjaergaard, J. Thornton, and T. Kurten. Pathways to highly oxidized products in the Δ3-Carene + OH system. ENVIRONMENTAL SCIENCE & TECHNOLOGY. American Chemical Society, Washington, DC, USA, 56(4): 2213-2224, (2022).

This dataset documents that all of the data used in the manuscript "Nitrate radicals and biogenic volatile organic compounds: oxidation, mechanisms, and organic aerosol" were from previously published works; no original data is presented as this is a review of the state of the science. This dataset is associated with the following publication: Ng, N., S. Brown, A. Archibald, E. Atlas, R. Cohen, J. Crowley, D. Day, N. Donahue, J. Fry, H. Fuchs, R. Griffin, M. Guzman, H. Herrmann, A. Hodzic, Y. Iinuma, J. Jimenez, A. Kiendler-Scharr, B. Lee, D. Luecken, J. Mao, R. McLaren, A. Mutzel, H. Osthoff, B. Ouyang, B. Picquet-Varrault, U. Platt, H. Pye, Y. Rudich, R. Schwantes, M. Shiraiwa, J. Stutz, J. Thornton, A. Tilgner, B.J. Williams, and R. Zaveri. Nitrate radicals and biogenic volatile organic compounds: oxidation, mechanisms, and organic aerosol. Atmospheric Chemistry and Physics. Copernicus Publications, Katlenburg-Lindau, GERMANY, 17: 2103-2162, (2017).

The data includes (1) one zip file of CMAQ code used for simulations in the manuscript and (2) a link to field data (total alkyl nitrates) used for evaluation. See S-T13-TNO2ANsPNsTDLIF_CTR_20130601_RE.ict at the link for measurement information. For other information, please contact the corresponding authors Havala Pye (pye.havala@epa.gov) and Ron Cohen. This dataset is associated with the following publication: Zare, A., K. Fahey, G. Sarwar, R. Cohen, and H. Pye. Vapor-Pressure Pathways Initiate but Hydrolysis Products Dominate the Aerosol Estimated from Organic Nitrates. ACS Earth and Space Chemistry. American Chemical Society, Washington, DC, USA, 3(8): 1426-1437, (2019).

The data includes (1) one zip file of CMAQ code used for simulations in the manuscript and (2) a link to field data (total alkyl nitrates) used for evaluation. See S-T13-TNO2ANsPNsTDLIF_CTR_20130601_RE.ict at the link for measurement information. For other information, please contact the corresponding authors Havala Pye (pye.havala@epa.gov) and Ron Cohen. This dataset is associated with the following publication: Zare, A., K. Fahey, G. Sarwar, R. Cohen, and H. Pye. Vapor-Pressure Pathways Initiate but Hydrolysis Products Dominate the Aerosol Estimated from Organic Nitrates. ACS Earth and Space Chemistry. American Chemical Society, Washington, DC, USA, 3(8): 1426-1437, (2019).

This dataset provides profile-integrated column densities of formaldehyde (HCHO), hydroxyl (OH), and OH production rates, diel tropospheric mean OH concentrations, and uncertainties that were derived from direct observation data from selected profiles of NASA Atmospheric Tomography (ATom) mission 1 and 2 flights for the period July 29, 2016 to February 21, 2017. These calculated products were combined with coincident HCHO column retrievals from the Ozone Monitoring Instrument (OMI) to scale and extend the profile results to a global gridded (0.5 deg latitude x 0.625 deg longitude) product. In addition to OMI formaldehyde column data, model output products from the Global Modeling Initiative (GMI) including average tropopause height, scaling factor, column air mass, and column-average formaldehyde photolysis frequency are provided. The GMI model output products were used in calculations and are included for user convenience.