Photo-oxidation microcosms were performed with a light (Macondo) and medium (Arab Medium) crude oil. The photo-modified crudes were isolated (sacrificed) at different irradiation times. The oils were subsequently fractionated into acidic and non-acidic fractions, as well as interfacially-active material (IM). The IM was fractionated by a modified amino-propyl silica (MAPS) method to yield 10 fractions. This dataset includes the Fourier Transform Ion Cyclotron Resonance (FT-ICR) mass spectrometry results for both oils, at four different irradiation times, and for all chromatographically isolated fractions. Ketone isolates from the photo-oxidized crudes were analyzed as well. This dataset supports the publication: Niles, S. F., Chacón-Patiño, M. L., Chen, H., McKenna, A. M., Blakney, G. T., Rodgers, R. P., & Marshall, A. G. (2019). Molecular-Level Characterization of Oil-Soluble Ketone/Aldehyde Photo-Oxidation Products by Fourier Transform Ion Cyclotron Resonance Mass Spectrometry Reveals Similarity Between Microcosm and Field Samples. Environmental Science & Technology, 53(12), 6887–6894. doi:10.1021/acs.est.9b00908
Sydney Niles, Ryan Rodgers, Martha Chacon, Amy McKenna, and Huan Chen. 2020. Laboratory photo-microcosms - Emulsion molecular-level data. Distributed by: Gulf of Mexico Research Initiative Information and Data Cooperative (GRIIDC), Harte Research Institute, Texas A&M University–Corpus Christi. doi:10.7266/n7-jdr0-dz24
To expose the Ox transformation products generated by sunlight in thin oil films.
Data Parameters and Units:
The dataset consists of 5 Excel files that include the results of experiments using different crude oils and photo-irradiation times.
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
FT-ICR mass spectrometry = Fourier transform ion cyclotron resonance mass spectrometry
Microcosm experiment to monitor Photo-oxidation of light (Macondo) and medium (Arab Medium) crude oil. Fractionation of oils into acidic and non-acidic fractions, as well as interfacially-active material (IM), occurred with the use of a modified amino-propyl silica (MAPS) method to yield 10 fractions. The FT-ICR mass spectrometry was then applied.