Abstract:
The data is for the lab-based experiment that involved the photo-oxidation of Surrogate Macondo oil, provided by BP (August 2011, chain of custody number 20110803-Tarr-072). After photo-oxidation, the modified oil was isolated and fractionated into interfacially active and interfacially non-active fractions. The water-soluble species were isolated. All fractions were analyzed by FT-ICR mass spectrometry and Excitation Emission Matrix Spectroscopy (EEMS).
This dataset supports the publication by Zito, Phoebe, David C. Podgorski, Tessa Bartges, Francois Guillemette, J. Allen Roebuck Jr., Robert G. M. Spencer, and Matthew A Tarr. Sunlight-Induced Molecular Progression of Oil into Oxidized Oil Soluble Species, Interfacial Material, and Dissolved Organic Matter. 2020. Energy & Fuels, 34(4), 4721–4726. doi:10.1021/acs.energyfuels.9b04408.
Suggested Citation:
Zito, Phoebe, Ryan P. Rodgers, Matt Tarr, David Podgorski and Robert G.M. Spencer. 2020. Dataset for: Sunlight induced molecular progression of oil into interfacial material and dissolved organic matter. Distributed by: GRIIDC, Harte Research Institute, Texas A&M University–Corpus Christi. doi:10.7266/n7-bqdh-w733
Purpose:
To identify the elemental compositions of acidic transformation products that are formed due to photo-oxidation of the surrogate Macondo oil, and document the production of both oil soluble interfacially-active species, as well as water soluble species.
Data Parameters and Units:
General:
Rows = molecular class, no hit = no assigned molecular formula
Column(s):
Class = molecular class according to molecular formula assignment.
%RA = percent relative abundance of all peaks assigned to that class
% R.A. (No Hits discarded) = percent relative abundance with no hits (peaks not assigned an elemental composition) removed.
A.M.W. average = average molecular weight of the class
A.W. average C# = abundance weighted average molecular carbon number of the class
A.W. average DBE = abundance weighted average DBE of the class
A.W. average H/C = abundance weighted average H/C ratio of the class
Sum R.A. = raw sum of relative abundances of the class
RMS Error = root mean square mass error between theoretical mass and measured mass
Combined R. Abundances
R. Abundance = sum of the relative abundance for that class
A.M.W. average = average molecular weight of the class
A.W. average C# = abundance weighted average molecular carbon number of the class
A.W. average DBE = abundance weighted average DBE of the class
A.W. average H/C = abundance weighted average H/C ratio of the class
No Hit:
Those peaks that were not assigned molecular formulas.
Rows = peak number
Columns:
Experimental m/z = measured mass
Recalibrated m/z = recalibrated mass
Rel. Abundance = Relative Abundance
Class tab(s): Tab name is the class.
Header of the tab gives the total relative abundance (A1)
A.M.W. average = average molecular weight of the class (B2)
A.W. average DBE = abundance weighted average DBE of the class (G2)
A.W. average C# = abundance weighted average molecular carbon number of the class (J2)
A.W. average H/C = abundance weighted average H/C ratio of the class (T2)
A.W. average O/C = abundance weighted average H/C ratio of the class (U2)
A column is peak number
B column is experimental measured mass
C column is the recalibrated mass
D column is the theoretical mass of the proposed elemental composition
E column is the error between the recalibrated mass and the theoretical mass
F column is the relative abundance
G column is the signal to noise (not calculated)
H column is the DBE
I column = blank
Columns J – S is the elemental composition (molecular formula)
T column is H/C ratio
U column is the O/C ratio
Note* if the elemental composition contains a nitrogen, the U column will become the N/C ratio and the V column will contain the O/C ratio
Methods:
Oil films (120 μm) were prepared by adding 325 mg of light oil to 50 mL of preirradiated seawater.
Atlas SUNTEST CPS solar simulator produced simulated sunlight which was used to irradiate oil films for 24 hours in a 250 mL jacketed beakers thermostatically controlled at 27 °C.
Fractionation into interfacially active and interfacially non-active fractions was done with the methods described by Jarvis, et al, 2014 and Clingenpeel, et al., 2015.
Solid-phase extraction technique as described by Dittmar et al. (2008) was used to extract water soluble organics from water. This information was provided in the manuscript. “Water soluble organics were extracted from water by the solid-phase extraction technique described by Dittmar et al. 2008.
All fractions were analyzed by FT-ICR mass spectrometry and Excitation emission matrix spectroscopy (EEMS).
Provenance and Historical References:
Clingenpeel, Amy C., Winston K. Robbins, Yuri E. Corilo, and Ryan P. Rodgers. Effect of the Water Content on Silica Gel for the Isolation of Interfacial Material from Athabasca Bitumen. 2015. Energy Fuels, 29, 7150−7155. doi: 10.1021/acs.energyfuels.5b01936.
Zito, Phoebe, David C. Podgorski, Tessa Bartges, Francois Guillemette, J. Allen Roebuck Jr., Robert G. M. Spencer, and Matthew A Tarr. Sunlight-Induced Molecular Progression of Oil into Oxidized Oil Soluble Species, Interfacial Material, and Dissolved Organic Matter. 2020. Energy & Fuels, 34(4), 4721–4726. doi:10.1021/acs.energyfuels.9b04408.
Dittmar, Thorsten, Boris Koch, Norbert Hertkorn, and Gerhard Kattner. A simple and efficient method for the solid-phase extraction of dissolved organic matter (SPE-DOM) from seawater. 2008. Limnology and Oceanography: Methods Volume 6, Issue 6, 230−235 doi: 10.4319/lom.2008.6.230.
Jarvis, Jacqueline M., Ryan P. Rodgers, and Winston K. Robbins. Isolation of interfacial material from organic matrices. U.S. Patent 20,140,110,343 A1, April 24, 2014.
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