Dataset Authors

Pamela Vaughan
Wade Jeffrey


Samples analyzed for this dataset were prepared in summer 2014 at the University of West Florida. Both surrogate and Macondo (MC252) crude oils were exposed to solar radiation during the formation of Water Accommodated Fractions (WAF) in sterile seawater. Samples were incubated with various light exposures (full sunlight, Photosynthetically Active Radiation [PAR] only), or in darkness over the course of a week. Samples were extracted using dichloromethane and analyzed at the National High Magnetic Field Laboratory in Tallahassee, FL. Positive and negative electrospray ionization Fourier Transform Ion Cyclotron Resonance Mass Spectrometry (FT-ICR MS) analyses was performed for each extract. The metadata contained in this dataset represent the processed excel files for ESI analysis for each sample. These were used to create the comparison plots in the original manuscript.



Dataset contains laboratory measurements of photochemical weathering of petroleum, no field sampling involved.

Supplemental Information

The following is a list of attributes found in the dataset: Class (Heteroatom Class); Number of peaks (Number of peaks in mass spectrum detected above six times the baseline root-mean-square noise level); % Total (Total number of peaks (%)); % Total-No Hits discarded (Total number of peaks assigned with no-hits discarded (%)); Exp. m/z (Experimental Mass-to-Charge Ratio); Recal m/z (Recalibrated Mass-to-Charge Ratio); Theor. Mass (the mass of the molecular ion, calculated as the sum of the mass of each constituent atom multiplied by the number of atoms of that element in the molecular formula); R. Abudance (Relative abundance (%)); A.W. average DBE (Average Double Bond Equivalent (DBE = number of rings plus double bonds to carbon, calculated from the elemental composition); A.W. average H/C (Relative abundance weighted Average Hydrogen-to-Carbon Ratio); H/C (Atomic Hydrogen-to-Carbon Ratio); A.W. average N/C (Relative- Abundance weighted Average Nitrogen-to-Carbon Ratio); N/C (Atomic Nitrogen-to-Carbon Ratio per hit); A.W. average O/C (relative abundance weighted-Average Oxygen-to-Carbon Ratio); O/C (atomic Oxygen-to-Carbon Ratio per hit); A.M.W. average (relative average molecular weight (amu)); A.W. average C# (relative Average aromatic cluster size); DBE (Double Bond Equivalent: the number of rings plus double bonds to carbon, calculated from the elemental composition); Additional information about lab conditions for each file in the dataset can be found in the file names. This includes: electrospray ionization method (negative ESI or positive ESI), oil type (MC252, Surrogate), light exposure type [Dark, Full Sun, Photosynthetically Active Radiation (PAR)], and Experiment Day [T1 (Day 1), T2 (Day 6)]. For example, a file titled “NegESI_Surrogate_PAR_Day6” would contain data collected from Surrogate Oil on Day 6 of exposure to Photosynthetically Active Radiation by using Negative ESI Mass Spectrometry. Note: results generated using Positive ESI Mass Spectrometry methods in this dataset were only provided for surrogate oil samples. |||||


The dataset was developed to compare photochemical changes in water accommodated fractions made from MC252 and surrogate oil.


Water Accommodated Fractions, MC252, Fourier Transform Ion Cyclotron Resonance Mass Spectrometry, WAF, FT-ICR MS, Photosynthetically Active Radiation, PAR




July 2016

Point of Contact


Pamela Vaughan


Funding Source




Rights Information

Creative Commons License
This work is licensed under a Creative Commons Public Domain Dedication 1.0 License.