Datasets

The Isaacman-VanWertz group makes publicly available datasets that have been used in publications. Links to these datasets are provided here with their citations. The data provided here have been quality controlled and determined to be acceptable for public use. However, it is recommended that any users contact Dr. Isaacman-VanWertz to discuss their collection and interpretation.

Data collected by the group but not assigned a DOI is also available by request, please contact Dr. Isaacman-VanWertz.

(1) SMILES and physicochemical parameters – pinene, decane, toluene oxidation products. 2021. doi: 10.17632/3rgvkf7c9n.2

Contributors: Isaacman-VanWertz, Gabriel; Aumont, Bernard

Description: This dataset includes 182,127 SMILES strings generated by 5 generations of oxidation using the GECKO-A model for alpha-pinene, decane, and toluene under typical continental atmospheric conditions. For each compound, physicochemical parameters (vapor pressure, Henry’s law constant, and gas phase reaction rate constant with the hydroxyl radical) are estimated using several structure-activity relationships. Compounds are flagged according to in which oxidation systems they exceed a threshold of 0.1% of total modeled mass of their given molecular formula. Descriptions of this dataset and the parameter estimation are provided in Isaacman-VanWertz and Aumont, “Impact of organic molecular structure on the estimation of atmospherically relevant physicochemical parameters”, Atmospheric Chemistry and Physics. The subset of compounds 38,594 compounds used in the core analyses of that work are also flagged. Methodological details are provided in the related papers below.

Related papers:

Isaacman-VanWertz, G. and B. Aumont: The impact of structure on the estimation of atmospherically relevant physicochemical parameters. Atmospheric Chemistry and Physics, 21, 6541-6563, doi: 10.5194/acp-21-6541-2021, 2021.

(2) Soil gas composition – remediated VA residences. 2021. doi: 10.17632/34h9g64frf.2

Contributors: Isaacman-VanWertz, Gabriel

Description: Composition of soil gas at the site of remediated home heating oil discharges in Virginia, United States. Samples are collected at a depth of ~2 meters at or near the exact location of a remediated underground storage tank. Gases are sampled onto an adsorbent tube and analyzed by gas chromatography coupled to mass spectrometry. Composition is characterized by total mass concentration (ug/m3) of each hydrocarbon group defined by the number of carbon atoms (N_C) and number of degrees of unsaturation (N_DBE), with saturated and mono-unsaturated (N_DBE = 1) classes further broken down into branched and unbranched compounds. Each sample is listed by a unique number, and a sequential site number indicating at which site the sample was collected; all identifying information has been removed to ensure compliance with university-approved privacy protocols. R2 changes: Added concentrations of benzene and toluene. Added Hazard Quotient of TPH and cancer risk of benzene, ethylbenzene (treating all mass with N_C = 8, ND_BE = 4 as ethylbenzene) and naphthalene. Methodological details are provided in the related papers below.

Related papers:

Isaacman-VanWertz, G. , X. Lu, E. Weiner, E. Smiley, and M. Widdowson: Characterization of hydrocarbon groups in complex mixtures using gas chromatography with unit-mass resolution electron ionization mass spectrometry. Analytical Chemistry, 92 (18), 12481-12488, https://pubs.acs.org/doi/full/10.1021/acs.analchem.0c02308, 2020

Lu, X., E. Weiner, E. Smiley, M. Widdowson, G. Isaacman-VanWertz: Detailed chemical characterization of the composition and variability of soil gas at remediated residential heating oil discharges. Journal of Hazardous Materials, 413, 12537211, doi: 10.1016/j.jhazmat.2021.125372, 2021

(3) In-Canopy Biogenic Volatile Organic Compounds Mixing Ratios at the Virginia Forest Lab. 2021. doi: 10.17632/jx3vn5xxcn.1

Contributors: McGlynn, Deborah; Isaacman-VanWertz, Gabriel

Description: One year (September 15th, 2019-September 15th, 2020) of biogenic volatile organic compound concentration data from within the canopy of a forest in Fluvanna County, Virginia. Data includes concentrations of isoprene, 2 isoprene oxidation products, 11 monoterpenes, and 2 sesquiterpenes. Methodological details are provided in the related papers below.

Related papers:

McGlynn, D. F., L. E. R. Barry, M. T. Lerdau, S. E. Pusede, and G. Isaacman-VanWertz: Measurement report: Variability in the composition of biogenic
volatile organic compounds in a Southeastern US forest and their role in atmospheric reactivity. Atmospheric Chemistry and Physics. 21 (20), 15755–15770, doi: 10.5194/acp-21-15755-2021, 2021.