Abstract:

Dataset contains exact m/z and intensities of the peaks detected in the Northern Gulf of Mexico sediment extracts using ultrahigh resolution FTICR-MS.

Suggested Citation:

Radovic, Jagos. 2017. Characterization of Northern Gulf of Mexico sediments using ultrahigh resolution FTICR-MS. Distributed by: Gulf of Mexico Research Initiative Information and Data Cooperative (GRIIDC), Harte Research Institute, Texas A&M University–Corpus Christi. doi:10.7266/N71R6NGQ

Publications:

Radović, J. R., Silva, R. C., Snowdon, R. W., Brown, M., Larter, S., & Oldenburg, T. B. P. (2016). A rapid method to assess a broad inventory of organic species in marine sediments using ultra-high resolution mass spectrometry. Rapid Commun. Mass Spectrom., 30(11), 1273–1282. doi:10.1002/rcm.7556

Romero, I. C., Chanton, J. P., Roseheim, B. E., Radović, J. R., Schwing, P. T., Hollander, D. J., … Oldenburg, T. B. P. (2019). Long-Term Preservation of Oil Spill Events in Sediments: The Case for the Deepwater Horizon Oil Spill in the Northern Gulf of Mexico. Deep Oil Spills, 285–300. doi:10.1007/978-3-030-11605-7_17

Radović, J. R., Jaggi, A., Silva, R. C., Snowdon, R., Waggoner, D. C., Hatcher, P. G., … Oldenburg, T. B. P. (2019). Applications of FTICR-MS in Oil Spill Studies. Deep Oil Spills, 253–268. doi:10.1007/978-3-030-11605-7_15

Purpose:

Characterize the organic species present in the Northern Gulf of Mexico sediments

Data Parameters and Units:

The file titled “sampleIDs.xlsx” contains information about the core sample sites, including: Site name [DSH08 (29.122783, -87.867733), DSH10 (28.97905, -87.891617)], Average depth of the extruded sediment layer (mm), and the corresponding file name of peak listings. The directory titled “peak_listings” contains 20 individual Excel spreadsheets, each contains the exact m/z and the intensities of the peaks detected using FTICR-MS. Each file name contains the same numeric key found in the “sampleIDs.xlsx” file. For example, the file named “prg-13429-0-1-01-150807_000001_out.xls” contains the peak listings for a core sediment sample from sample location DSH10 with an average depth of 1 mm. The following are a list of data parameters found in the peak listing files. Peak Listing: Expt m/z – Exact mass to charge ratio of peaks detected using FTICR-MS (m/z); Mono Inty – Intensity of peaks detected using FTICR-MS; Meta: QC: Instrument Method – API_SourceType, API_Polarity, API_SyringeFlowRate, API_SyringeRateUnit, Calibration, NS, NS_status, Inst_Method, Operator, Method Sample Name, Run_date, Ionization_Mode_Name; QC: Processing – Method, Method Path, Baseline_cutoff, Baseline_low_score, Baseline_high_score; QC: Peaks – Peak_count, Total_peak_intensity, TIC, Peak_averaged_mass; QC: Calibration-Expected – Successful calibration points (Compound, Peak Mass, Compound Mass, Mass Difference, mDa Error, ppm Error, Intensity, Uncalibrated Mass, Score), Failed Calibration Points (None); QC: Groups – Class, Adduct, Score Item, Value, Score; Details: Specified Calibration Compounds – (Carbon #, Formula, Adduct, Charge, Calc m/z, Expt m/z, Mono Inty, Total Inty, Abs Error, mDa Error, ppm Error, Score Compound Score, Isotope frac, Group, DBE, Noise Sigma, Isotope Name, Mass, Peak intensity, Expected Intensity, Isotope Score); Baseline Equation; Peak Shape Sigma Equation; Peak Shape Gamma Equation; Generator Peak Listing – Compound, I, Cmpd Mass, Peak Mass, Score, Possible Cmpd, Mass Error (mDa), Possible Cmpd, Mass Error (mDa), Possible Cmpd, Mass Error (mDa); Failed (Unidentified) Generator Peaks – I/Noise Intensity, Mass, Closest Known Compound, Score, Mass Error, Reason; Low Score Peaks – Score, Compound, Calc Mass, Expt Mass, Intensity; Unused Peaks – Intensity/Noise, Intensity, Mass;

Individual Files: