Abstract:

Macondo surrogate and heavy crude oil (bitumen) underwent photo-oxidation in a solar simulator for 0-10 days. Both were fractionated to yield structurally defined fractions: saturates, 1-ring, 2-ring, 3-ring, 4-ring, and 5+ring aromatics. Those fractions with acceptable yields underwent photo-oxidation as well, to determine each structural class's contribution to the transformation products. The dataset includes the positive-ion electrospray ionization (+ESI) and negative-ion ESI (-ESI) data for the oil and water-soluble photoproducts and starting material from the ring fractions. The related positive-ion atmospheric pressure photoionization (+APPI) data for the ring fractions can be found under GRIIDC Unique Dataset Identifier (UDI) R5.x290.000:0001 (10.7266/n7-w8rh-ev52).

Suggested Citation:

Ryan P. Rodgers, Sydney F. Niles. 2020. Microcosm study: Understanding the mechanism of photochemical oxidation of crude oil. Distributed by: GRIIDC, Harte Research Institute, Texas A&M University–Corpus Christi. doi:10.7266/FY9QWH5F

Purpose:

To determine a structural dependence for the formation of photoproducts from hydrocarbons with various numbers of aromatic rings.

Data Parameters and Units:

The Excel files are named according to experimental conditions such as type of oil used, analytical method, number of rings, irradiation, duration of irradiation Legend Number of Peaks = Number of Peaks on Full Spectrum with signal magnitude greater than six times the baseline root-mean-square noise % R. A. = Percent Relative Abundance DBE = double bond equivalents - number of aromatic rings plus double bonds to carbon % R. A.(No Hits Discarded) = Percent Relative Abundance with Non-Classified Peaks Removed A. M. W. average = Relative abundance weighted average molecular weight A.W. average C# = relative abundance weighted average carbon number A.W. average DBE = average number of double bond equivalents A.W. average H/C = relative abundance weighted average hydrogen-to-carbon ratio A.W. average O/C = relative abundance weighted average oxygen-to-carbon ratio A.W. average N/C = relative abundance weighted average nitrogen-to-carbon ratio Sum R. A. = Sum of Relative Abundance for all mass spectral peaks RMS Error = Root Mean Square Error PosESI = Positive Electrospray Ionization NegESI = Negative ion Electrospray Ionization APPI = atmospheric pressure photoionization

Methods:

Oil samples were irradiated for 24 hours in a solar simulator and then oil- and water-soluble photoproducts were subjected to Fourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS) analysis for chemical characterization.

Individual Files: