Abstract:
This is a full set of experimental data derived from biodegradation experiments that were conducted with COREXIT 9500 dispersant in seawater, with the objectives of defining the rates and transformation products of degradation for each set of surfactants in the commercial COREXIT 9500 series. In addition, the data set contains detailed mass spectral characterization results for the surfactants in COREXIT 9500 dispersants. Data files include raw mass spectral files (in mzML format), peak lists processed through mass spectral data analysis software (in Excel format), custom data processing routines (written in the R language), and figures generated from the raw data.
Suggested Citation:
Choyke, Sarah and P. Lee Ferguson. 2017. COREXIT 9500 biodegradation in seawater, experimental data. Distributed by: GRIIDC, Harte Research Institute, Texas A&M University–Corpus Christi. doi:10.7266/N7DJ5D2D
Data Parameters and Units:
Mass spectrometric data are given as mzML files, which are open source accessible high resolution data formats. The biodegradation data are reported in gravimetric concentrations where possible (e.g. micrograms/Liter). Tables of raw integrated data from the HPLC-MS analyses are also provided. Corexit concentration (uL/mL), DOSS concentration (mg/mL), retention time (minutes), Intensity (current, pA or relative intensity units), Sample type, Calibration concentration (uL/L), Sample name, Height (peak height, relative intensity units), Area (peak area, relative intensity units), Formula (molecular formula), Adduct (major MS adduct), Sample amount (uL/L), m/z (mass to charge ratio), N/F = not found, N/A = not applicable, Non-purgable organic carbon (NPOC, ppm), Sodium acetate concentration (mg/L), Date/Time (MM/DD/YYYY HH:MM)
Methods:
Folder name: \\mzml and xls files (raw data)\Day 0-28 CAD xls files Experimental design: Biotic treatment: Beaufort Seawater with 10ppm Corexit 9500 Abiotic treatment: Beaufort Seawater + 50ppm Hg(II)Cl2 + 10ppm Corexit 9500 Temperature: 20C Incubator Shaker @ 100rpm Analysis: UHPLC-CAD Dilution Factor: 1x Abiotic sample time points @ 0,1,2,3,4,5,6,7,10,14,17,21,15,28 days 2 instrument blanks DOSS Calibration Curve 0.1,1,2.5,5,10,30,50 mg/mL Corexit Calibration Curve 10,50,75,150 uL/mL Folder name: MS and CAD raw data\MASS SPEC DATA Experimental design: Biotic treatment: Beaufort Seawater + 10ppm Corexit9500 Abiotic treatment: Beaufort Seawater +50ppm Mercuric Chloride + 10ppm Corexit9500 Temperature: 20C Incubator Shaker @ 100rpm Analysis: UHPLC-HRMS ESI(+) & CAD Dilution Factor: 10x Abiotic sample time points @ 0,1,2,3,4,5 Day 3 solvent blanks \\Tracefinder output\Isosorbide\Results These files are exported from TraceFinder 3.3. These files contain compound data for isosorbide (ISPE) class compounds and isosorbide diester (ISPDE) class compounds. Experimental Conditions: Seawater (150mL) was collected for the Duke Marine Lab in Beaufort, NC (N34°43.074’, W76°40.248’) and brought back to Duke University Main Campus (Durham, NC) to assess the biotic and abiotic transformation for Corexit in seawater. For the abiotic treatment, 50 part-per-million (ppm) mercuric chloride were added to the seawater to inhibit microbial activity. Treatment flasks contained 150-mL seawater (biotic or abiotic) amended with 1.5µL Corexit 9500 (10ppm). Control flasks contained 150-mL seawater (biotic and abiotic). Each day biotic and abiotic flasks were sacrificed in triplicate. Solid phases extraction occurred to remove the salts and concentrate Corexit into a smaller volume prior to LC-MS analysis. A suspect screening was preformed to identify the ethoxylates, mono-ester, di-ester, tri-ester, and tetra-ester components in Corexit.
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