Abstract:
Data associated with the publication Aeppli C., Swarthout, R.F., O'Neil, G.W., Katz, S.D., Nabi, D., Ward, C.P., Nelson, R.K., Sharpless, C.M., & Reddy, C.M. (2018) How persistent and bioavailable are oxygenated Deepwater Horizon oil transformation products?, Environmental Science and Technology 52 (13), 7250-7258, DOI: 10.1021/acs.est.8b01001. The data include chemical characterization of oil residues collected between 2010 and 2017 on the sea surface and beaches of the Gulf of Mexico.
Suggested Citation:
Christoph Aeppli Robert F Swarthout, Gregory W O’Neil, Samuel D. Katz, Deedar Nabi, Collin P. Ward, Robert K. Nelson, Charles M Sharpless, Christopher M. Reddy. 2018. Dataset for: How persistent and bioavailable are oxygenated Deepwater Horizon oil transformation products?. Distributed by: GRIIDC, Harte Research Institute, Texas A&M University–Corpus Christi. doi:10.7266/N75B00VM
Data Parameters and Units:
_table_griidc_v2.xlsx 1_sample_TLC_GCxGC: Sample information and thin layer chromatography - flame ionization detection (TLC-FID) and two-dimensional gas chromatography (GCxGC) data Sample number, Type, Composite, Sample name, Collection date (MM/DD/YY), Location, Latitude (decimal degrees), Longitude (decimal degrees), Hopane-normalized area based on GCxGC analysis (GCxGC_HNA), TLC-FID relative peak abundance of the saturated fraction (TLC_sat%), TLC-FID relative peak abundance of the aromatic fraction (TLC_aro%), TLC-FID relative peak abundance of the oxygenated fraction (TLC_oxhc%), Relative mass of saturated compounds in the C8-C14 carbon range based on the GCxGC analysis (m_C8-14_sat), Relative mass of aromatic compounds in the C8-C14 carbon range based on the GCxGC analysis (m_C8-14_aro), TLC-FID hopane-normalized area of the saturated fraction (TLC_HNA_sat), TLC-FID hopane-normalized area of the aromatic fraction (TLC_HNA_aro), TLC-FID hopane-normalized area of the oxygenated fraction (TLC_NHA_oxhc), TLC-FID hopane-normalized area of the total sample (TLC_HNA_tot), TLC_HNA_sat corrected for mass in the C8-C14 carbon range (TLC_HNA_sat_corr), TLC_HNA_aro corrected for mass in the C8-C14 carbon range (TLC_HNA_aro_corr), TLC_HNA_oxhc corrected for mass in the C8-C14 carbon range (TLC_HNA_oxhc_corr), TLC_HNA_tot corrected for mass in the C8-C14 carbon range (TLC_HNA_tot_corr) 2_FTIR: Fourier transform infrared spectroscopy results of a sample before and after reduction reactions FT-IR wavenumber (Wavenumber, /cm), Absorbance of replicate 1 after Clemmensen reduction (Clemm1), Absorbance of replicate 1 after LiAIH reduction (LAH1), Absorbance of replicate 1 before the reduction reaction (Starting material1), Absorbance of replicate 2 after Clemmensen reduction (Clemm2), Absorbance of replicate 2 after LiAIH reduction (LAH2), Absorbance of replicate 2 before the reduction reaction (Starting material 2) 3_conc_oil_oxhc: Concentration of oxygenated hydrocarbons in the oil phase in ug per g of oil residue Compound concentration (ug/g), Samples: BP surrogate oil BP_surr (MW02), Standard reference material 2779 = SRM2779 (MW01), Juniper slick oil = Juniper (S019), Sand patty sample collected in 2016 = Sand Patty (B161) 4_conc_oil_hc: Concentration of PAHs and n-alkanes in the oil phase in ug per g of oil residue Compound concentration (ug/g), Samples: BP surrogate oil BP_surr (MW02), Standard reference material 2779 = SRM2779 (MW01), Juniper slick oil = Juniper (S019), Sand patty sample collected in 2016 = Sand Patty (B161), Certified values for the SRM2779 (NIST values) 5_WAF_DOC: DOC data of water-accomodated fractions (WAF) of oil residues Sample number, SampleID, Description, Result of dissolved organic carbon (DOC, mg/L), Average, Standard Deviation (stdev) 6_dissolutionExp_DOC: DOC concentrations and d13C values from long-term dissolution experiment using sand patties Sample includes the time point (hours) and loading (g), SampleID, Result of dissolved organic carbon (DOC, mg/L), Stable carbon isotopic signature (d13C, ppm vs VPDB) 7_espisuite_physprop: Physico-chemical properties of a set of model compounds Compound, Class, Molecular formula, Molecular weight (g/mol), Simplified molecular-input line-entry system code for compound (Smiles), Experimental water solubility from EPISUITE (WS_exp, mg/L), Calculated water solubility from EPISUITE WSKOW v1.42 (WS_calc, mg/L), Log of calculated water solubility from EPISUITE WSKOW v1.68 (log(WS_calc), mg/L), Experiment log(octanol-water partition coefficient) (log(KOW)) from EPISUITE (log(KOW_exp)), Calculated log(octanol-water partition coefficient) (log(KOW)) from EPISUITE KOWWIN v1.68 (log(KOW_calc)), Experimental boiling point from EPISUITE (BP_exp, deg C), Calculated boiling point from EPISUITE MPBPWIN v1.43 (BP_calc, deg C), Experimental melting point from EPISUITE (MP_exp, deg C), Calculated melting point from EPISUITE MPBPWIN v1.43 (MP_calc, deg C) 8_data_FigureS2c: GCxGC FID areas Hopane-normalized GCxGC areas 9_data_FigureS3: n-alkanoic acid concentrations Carboxylic acid content (ug/g oil)
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