Abstract

This dataset contains gas chromatography-mass spectrometry (GC-MS) and Fourier-transform ion cyclotron resonance mass spectrometry (FTICR-MS) measurements of seafloor sediments collected aboard multiple cruises in the northern Gulf of Mexico from 2010-07-26 to 2014-06-28. These 112 samples were selected based on the information available in the NOAA DIVER database, including location, depth, total extractable hydrocarbon amount, and the time of sample collection. The sediment samples were frozen in glass jars after collection. Upon request, a portion of the original frozen sediments was provided. The samples were then freeze-dried, processed, and the organic material was extracted. This was then separated into the aromatic and saturate fraction using cold extraction methods. The samples were then analyzed via GC-MS using an Agilent 5975C MSD system interfaced to an Agilent 7890A gas chromatograph. All steps of this process were carried out by a single individual in the same batch, eliminating any variations in techniques or processes between samples and any variations that can occur over time due to temporal drift of the instrument’s measurements. This is an issue when samples are measured years apart and then compared to each other, potentially resulting in an inaccurate comparison. Based on the results of the GC-MS, a subset of 30 samples was selected to undergo analysis via FTICR-MS atmospheric pressure photoionization modes (APPI). Based on the results of the APPI analysis, a subset of 23 samples was selected to be analyzed using FTICR-MS electrospray ionization negative (ESIn). The dataset contains results of those three analyses, in addition to a list of all 212 compounds measured and a detailed explanation of the extraction technique employed.

Comments

Supplemental Information

The dataset contains five Excel files (“Cruise_Data_Documentation_0094.xlsx”, “PRG APPI FTICR-MS.xlsx”, “PRG ESIn FTICR-MS.xlsx”, “PRG GC-MS data.xlsx”, “Readme compound abbreviation names.xlsx”) and two text files (“Readme Extraction and Separation Methods.txt” and “Read Me FTICR-MS.docx”). The Excel file “PRG GC-MS data.xlsx” contains measurements of 212 organic compounds in sediments. Source_Type [DWH Trustee NRDA], Data_Source, Workgroup, Collection_Workplan, Gulfspill_Workplan_Name, LOSDMS_Workplan_ID (Louisiana Oil Spill Data Management System), Collection_Study_Name, QM_Study_ID (NOAA Query Manager Study ID), QM_Station_ID, QM_Sample_ID, QM_Matrix, Trip_ID, File_Collection_ID, Habitat_Type, Client_ID, Station-Site, Sample_ID, Date [DD/MM/YYYY], Hour_of_day [HH], Minutes_of_Hour [MM], Collection_Matrix, Collection_Method, Sample_Upper_Depth [cm], Sample_Lower_Depth [cm], Sample_Depth_Unit [cm], Depth_Category (surface/subsurface), Latitude [decimal degrees], Longitude [decimal degrees], Data Parameters and Units [ppm, µg/g]. The next 212 columns are measurements of various compounds. The Excel files “PRG ESIn FTICR-MS.xlsx” and “PRG APPI FTICR-MS.xlsx” contain measurements of several organic compounds (ppm, µg/g) in sediments. The headers are Expt m/z, Mono Inty and Sample ID. The location from which sediments in Excel files “PRG ESIn FTICR-MS.xlsx” and “PRG APPI FTICR-MS.xlsx” were obtained are provided in the Excel file “PRG GC-MS data.xlsx,” and 3 files are linked by the sample ID. The Excel file “Cruise_Data_Documentation_0094.xlsx” contains information on the research cruises and non-research vessels that were used for data collection. The Excel file “Readme compound abbreviation names.xlsx” contains all the abbreviations used for compounds measured as recorded in the Excel file “PRG GC-MS data.xlsx”. The text file “Readme Extraction and Separation Methods.txt” contains details on the methods of extraction and separation.|The samples were analyzed via GC-MS using an Agilent 5975C MSD system interfaced to an Agilent 7890A gas chromatograph. Based on GC-MS results, a subset of 30 samples was selected to undergo analysis via FTICR-MS atmospheric pressure photoionization modes (APPI). Then, based on the APPI analysis results, a subset of 23 samples was selected to be analyzed using FTICR-MS electrospray ionization negative (ESIn). The GC-MS data previously existing for these samples are publicly available through the DIVER database. These samples were analyzed from 2010 to 2014, which may produce accuracy issues when comparing samples as GC-MS results will drift over time. The current GC-MS measurements of these samples were all extracted and analyzed in one laboratory, at the same time, by one individual and using one machine. Therefore the data will be more accurate when comparing samples within this set, as variations in analysis conditions and methods were eliminated.|FTICR-MS: 12 Tesla Bruker Apex FTICR-MS. The raw FTICR-MS data was processed using Composer (Sierra Analytics) and Ragnarok (Aphorist Inc.). GC-MS: Agilent 5975C MSD system interfaced to an Agilent 7890A gas chromatograph|||

Purpose

The purpose of collecting the samples and generating the data was to acquire more accurate GC-MS data for these samples and to acquire FTICR-MS data for selected samples.

Keywords

Deepwater Horizon, oil spill, crude oil, Macondo, deep water, ocean floor, seafloor, seabed, sediment, biodegradation, weathering, weathered oil, GC-MS, FTICR-MS, Fourier-transform ion cyclotron resonance mass spectrometry, geochemistry, compounds, saturates, aromatics, APPI, atmospheric pressure photo ionization, ESIn, ESI(-), electrospray negative, electrospray ionization negative, Gas chromatography-mass spectrometry

UDI

R6.x805.000:0094

Date

April 2020

Point of Contact

Name

Jagos Radovic

Organization

University of Calgary / Geoscience Department

Name

Damien Weleschuk

Organization

University of Calgary / Geoscience Department

Funding Source

RFP-6

DOI

10.7266/1ZF0XGJE

Rights Information

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

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