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Title: Comprehensive Chemical Characterization of Hydrocarbons in NIST Standard Reference Material 2779 Gulf of Mexico Crude Oil

Abstract

Comprehensive chemical information is needed to understand the environmental fate and impact of hydrocarbons released during oil spills. However, chemical information remains incomplete because of the limitations of current analytical techniques and the inherent chemical complexity of crude oils. In this study, gas chromatography (GC)-amenable C9-C33 hydrocarbons were comprehensively characterized from the National Institute of Standards and Technology Standard Reference Material (NIST SRM) 2779 Gulf of Mexico crude oil by GC coupled to vacuum ultraviolet photoionization mass spectrometry (GC/VUV-MS), with a mass balance of 68 ± 22%. This technique overcomes one important limitation faced by traditional GC and even comprehensive 2D gas chromatography (GC×GC): the necessity for individual compounds to be chromatographically resolved from one another in order to be characterized. VUV photoionization minimizes fragmentation of the molecular ions, facilitating the characterization of the observed hydrocarbons as a function of molecular weight (carbon number, NC), structure (number of double bond equivalents, NDBE), and mass fraction (mg kg-1), which represent important metrics for understanding their fate and environmental impacts. Linear alkanes (8 ± 1%), bran ched alkanes (11 ± 2%), and cycloalkanes (37 ± 12%) dominated the mass with the largest contribution from cycloalkanes containing one or two rings and onemore » or more alkyl side chains (27 ± 9%). Linearity and good agreement with previous work for a subset of >100 components and for the sum of compound classes provided confidence in our measurements and represents the first independent assessment of our analytical approach and calibration methodology. Another crude oil collected from the Marlin platform (35 km northeast of the Macondo well) was shown to be chemically identical within experimental errors to NIST SRM 2779, demonstrating that Marlin crude is an appropriate surrogate oil for researchers conducting laboratory research into impacts of the DeepWater Horizon disaster.« less

Authors:
 [1];  [2];  [3];  [4];  [5];  [6]
+ Show Author Affiliations
  1. Univ. of California, Berkeley, CA (United States). Dept. of Environmental Science; Aerosol Dynamics, Inc., Berkeley, CA (United States); National Physical Lab. (NPL), Teddington (United Kingdom)
  2. Univ. of California, Berkeley, CA (United States). Dept. of Environmental Science
  3. Univ. of California, Berkeley, CA (United States). Dept. of Environmental Science; Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Dept. of Civil and Environmental Engineering
  4. Univ. of California, Berkeley, CA (United States). Dept. of Environmental Science; Univ. of Toronto, ON (Canada). Dept. of Chemical Engineering and Applied Chemistry
  5. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Chemical Sciences Division
  6. Univ. of California, Berkeley, CA (United States). Dept. of Environmental Science and Dept. of Civil and Environmental Engineering
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES); Gulf of Mexico Research Initiative (GoMRI) and Gulf Integrated Spill Response (GISR) Consortium; National Science Foundation (NSF)
OSTI Identifier:
1454441
Grant/Contract Number:  
AC02-05CH11231; DGE 1106400; SA12-09/GoMRI-006
Resource Type:
Accepted Manuscript
Journal Name:
Environmental Science and Technology
Additional Journal Information:
Journal Volume: 49; Journal Issue: 22; Related Information: © 2015 American Chemical Society.; Journal ID: ISSN 0013-936X
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 02 PETROLEUM; NIST SRM 2779; crude oil; Deepwater Horizon disaster; surrogate; GC/VUV-MS; chemical composition

Citation Formats

Worton, David R., Zhang, Haofei, Isaacman-VanWertz, Gabriel, Chan, Arthur W. H., Wilson, Kevin R., and Goldstein, Allen H. Comprehensive Chemical Characterization of Hydrocarbons in NIST Standard Reference Material 2779 Gulf of Mexico Crude Oil. United States: N. p., 2015. Web. doi:10.1021/acs.est.5b03472.
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Worton, David R., Zhang, Haofei, Isaacman-VanWertz, Gabriel, Chan, Arthur W. H., Wilson, Kevin R., & Goldstein, Allen H. Comprehensive Chemical Characterization of Hydrocarbons in NIST Standard Reference Material 2779 Gulf of Mexico Crude Oil. United States. https://doi.org/10.1021/acs.est.5b03472
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Worton, David R., Zhang, Haofei, Isaacman-VanWertz, Gabriel, Chan, Arthur W. H., Wilson, Kevin R., and Goldstein, Allen H. Tue . "Comprehensive Chemical Characterization of Hydrocarbons in NIST Standard Reference Material 2779 Gulf of Mexico Crude Oil". United States. https://doi.org/10.1021/acs.est.5b03472. https://www.osti.gov/servlets/purl/1454441.
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@article{osti_1454441,
title = {Comprehensive Chemical Characterization of Hydrocarbons in NIST Standard Reference Material 2779 Gulf of Mexico Crude Oil},
author = {Worton, David R. and Zhang, Haofei and Isaacman-VanWertz, Gabriel and Chan, Arthur W. H. and Wilson, Kevin R. and Goldstein, Allen H.},
abstractNote = {Comprehensive chemical information is needed to understand the environmental fate and impact of hydrocarbons released during oil spills. However, chemical information remains incomplete because of the limitations of current analytical techniques and the inherent chemical complexity of crude oils. In this study, gas chromatography (GC)-amenable C9-C33 hydrocarbons were comprehensively characterized from the National Institute of Standards and Technology Standard Reference Material (NIST SRM) 2779 Gulf of Mexico crude oil by GC coupled to vacuum ultraviolet photoionization mass spectrometry (GC/VUV-MS), with a mass balance of 68 ± 22%. This technique overcomes one important limitation faced by traditional GC and even comprehensive 2D gas chromatography (GC×GC): the necessity for individual compounds to be chromatographically resolved from one another in order to be characterized. VUV photoionization minimizes fragmentation of the molecular ions, facilitating the characterization of the observed hydrocarbons as a function of molecular weight (carbon number, NC), structure (number of double bond equivalents, NDBE), and mass fraction (mg kg-1), which represent important metrics for understanding their fate and environmental impacts. Linear alkanes (8 ± 1%), bran ched alkanes (11 ± 2%), and cycloalkanes (37 ± 12%) dominated the mass with the largest contribution from cycloalkanes containing one or two rings and one or more alkyl side chains (27 ± 9%). Linearity and good agreement with previous work for a subset of >100 components and for the sum of compound classes provided confidence in our measurements and represents the first independent assessment of our analytical approach and calibration methodology. Another crude oil collected from the Marlin platform (35 km northeast of the Macondo well) was shown to be chemically identical within experimental errors to NIST SRM 2779, demonstrating that Marlin crude is an appropriate surrogate oil for researchers conducting laboratory research into impacts of the DeepWater Horizon disaster.},
doi = {10.1021/acs.est.5b03472},
journal = {Environmental Science and Technology},
number = 22,
volume = 49,
place = {United States},
year = {Tue Oct 13 00:00:00 EDT 2015},
month = {Tue Oct 13 00:00:00 EDT 2015}
}
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https://doi.org/10.1021/acs.est.5b03472
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    Mapping and quantifying isomer sets of hydrocarbons ( ≥  C12) in diesel exhaust, lubricating oil and diesel fuel samples using GC  ×  GC-ToF-MS
    journal, January 2018

    • Alam, Mohammed S.; Zeraati-Rezaei, Soheil; Liang, Zhirong
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