Pair your accounts.

Export articles to Mendeley

Get article recommendations from ACS based on references in your Mendeley library.

Pair your accounts.

Export articles to Mendeley

Get article recommendations from ACS based on references in your Mendeley library.

You’ve supercharged your research process with ACS and Mendeley!

Click to create an ACS ID

Please note: If you switch to a different device, you may be asked to login again with only your ACS ID.

Please note: If you switch to a different device, you may be asked to login again with only your ACS ID.

Please note: If you switch to a different device, you may be asked to login again with only your ACS ID.

Your Mendeley pairing has expired. Please reconnect
ACS Publications. Most Trusted. Most Cited. Most Read
My Activity

Statistically Significant Differences in Composition of Petroleum Crude Oils Revealed by Volcano Plots Generated from Ultrahigh Resolution Fourier Transform Ion Cyclotron Resonance Mass Spectra

View Author Information
Center for Metabolic Biology, Iowa State University, 3254 Molecular Biology Building, Ames, Iowa 50011, United States
Department of Genetics, Development, and Cell Biology, Iowa State University, 2310 Pammel Drive, Ames, Iowa 50011, United States
§ Department of Chemistry and Biochemistry, Florida State University, 95 Chieftain Way, Tallahassee, Florida 32306, United States
School of Science and Technology, Georgia Gwinnett College, 1000 University Center Lane, Lawrenceville, Georgia 30043, United States
National High Magnetic Field Laboratory, Florida State University, 1800 East Paul Dirac Drive, Tallahassee, Florida 32310, United States
*Phone: +1 850-644-0529. Fax: +1 850-644-0133. E-mail: [email protected]
Cite this: Energy Fuels 2018, 32, 2, 1206–1212
Publication Date (Web):January 22, 2018
Copyright © 2018 American Chemical Society

    Article Views





    Other access options
    Supporting Info (1)»


    A “volcano” plot provides a visual means for identifying statistically significant differences between two populations. Here, we introduce the volcano plot as a means for simple, visual identification and statistical ranking of compositional differences between petroleum crude oils. Ultrahigh-resolution Fourier transform ion cyclotron resonance mass spectrometry yields the relative abundances of ions in each spectrum that contains up to tens of thousands of elemental compositions (CcHhNnOoSs). From that data, a volcano plot may be generated by plotting statistical significance (p-value, obtained from t test) versus log2(relative abundance ratio). The volcano plot data may be color-coded to highlight differences in heteroatom class (NnOoSs), double bond equivalents (DBE = number of rings plus double bonds to carbon), and/or carbon number. The volcano plot may be used either directly or as a “filter” for including only the most statistically significant differences for data entered into more conventional analyses based on DBE vs carbon number, van Krevelen diagram, and Kendrick mass defect plots. In each case, the volcano plot provides statistically significant criteria, rather than visual grouping.

    Read this article

    To access this article, please review the available access options below.

    Get instant access

    Purchase Access

    Read this article for 48 hours. Check out below using your ACS ID or as a guest.


    Access through Your Institution

    You may have access to this article through your institution.

    Your institution does not have access to this content. You can change your affiliated institution below.

    Supporting Information

    Jump To

    The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acs.energyfuels.7b03061.

    • Chemical composition of ions exhibiting statistically significant FT-ICR MS abundance differences (Table S1) (XLSX)

    Terms & Conditions

    Most electronic Supporting Information files are available without a subscription to ACS Web Editions. Such files may be downloaded by article for research use (if there is a public use license linked to the relevant article, that license may permit other uses). Permission may be obtained from ACS for other uses through requests via the RightsLink permission system:

    Cited By

    This article is cited by 23 publications.

    1. Shiqi Wang, Hailong Zuo, Chun-ning Gao, Jing-hua Wang, congcong Li, Shuoliang Wang. Characterization of Differential Markers among Crude Oil Samples Using UPLC-QE-MS/MS and Multivariate Statistical Analysis. Energy & Fuels 2023, 37 (15) , 11017-11026.
    2. Maxime Sueur, Julien F. Maillard, Oscar Lacroix-Andrivet, Christopher P. Rüger, Pierre Giusti, Hélène Lavanant, Carlos Afonso. PyC2MC: An Open-Source Software Solution for Visualization and Treatment of High-Resolution Mass Spectrometry Data. Journal of the American Society for Mass Spectrometry 2023, 34 (4) , 617-626.
    3. Paolo Guida Abdul Gani Abdul Jameel Saumitra Saxena William L. Roberts . Fundamental Aspects and Applications of Ultrasonically Induced Cavitation in Heavy Fuel Oil with a Focus on Deasphalting, Emulsions, and Oxidative Desulfurization. 2021, 233-293.
    4. Seungwoo Son, Sungjune Kim, Yong-Hyeon Yim, Sunghwan Kim. Reproducibility of Crude Oil Spectra Obtained with Ultrahigh Resolution Mass Spectrometry. Analytical Chemistry 2020, 92 (14) , 9465-9471.
    5. Julie Guillemant, Marion Lacoue-Nègre, Alexandra Berlioz-Barbier, Luis P. de Oliveira, Florian Albrieux, Jean-François Joly, Ludovic Duponchel. Evaluating the Benefits of Data Fusion and PARAFAC for the Chemometric Analysis of FT-ICR MS Data Sets from Gas Oil Samples. Energy & Fuels 2020, 34 (7) , 8195-8205.
    6. Julie Guillemant, Alexandra Berlioz-Barbier, Florian Albrieux, Luis P. de Oliveira, Marion Lacoue-Nègre, Jean-François Joly, Ludovic Duponchel. Low-Level Fusion of Fourier Transform Ion Cyclotron Resonance Mass Spectrometry Data Sets for the Characterization of Nitrogen and Sulfur Compounds in Vacuum Gas Oils. Analytical Chemistry 2020, 92 (3) , 2815-2823.
    7. Tibor Nagy, Ákos Kuki, Miklós Nagy, Miklós Zsuga, Sándor Kéki. Mass-Remainder Analysis (MARA): An Improved Method for Elemental Composition Assignment in Petroleomics. Analytical Chemistry 2019, 91 (10) , 6479-6486.
    8. Alexandra C. Cordova, James N. Dodds, Han‐Hsuan D. Tsai, Dillon T. Lloyd, Alina T. Roman‐Hubers, Fred A. Wright, Weihsueh A. Chiu, Thomas J. McDonald, Rui Zhu, Galen Newman, Ivan Rusyn. Application of Ion Mobility Spectrometry–Mass Spectrometry for Compositional Characterization and Fingerprinting of a Library of Diverse Crude Oil Samples. Environmental Toxicology and Chemistry 2023, 42 (11) , 2336-2349.
    9. Yulin Qi, Qiaorong Xie, Jun-Jian Wang, Ding He, Hongyan Bao, Qing-Long Fu, Sihui Su, Ming Sheng, Si-Liang Li, Dietrich A. Volmer, Fengchang Wu, Guibin Jiang, Cong-Qiang Liu, Pingqing Fu. Deciphering dissolved organic matter by Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS): from bulk to fractions and individuals. Carbon Research 2022, 1 (1)
    10. Audrey R. Douglas, Dorina Murgulet, Hussain A. Abdulla. Impacts of hydroclimatic variability on surface water and porewater dissolved organic matter in a semi-arid estuary. Marine Chemistry 2021, 235 , 104006.
    11. Allison M. Thompson, Kelly G. Stratton, Lisa M. Bramer, Nicole S. Zavoshy, Lee Ann McCue. Fourier transform ion cyclotron resonance mass spectrometry (FT‐ICR‐MS) peak intensity normalization for complex mixture analyses. Rapid Communications in Mass Spectrometry 2021, 35 (9)
    12. R. Z. Safieva, V. D. Mishin. Systems Analysis of the Evolution of Views on Oil Systems: From Petroleum Chemistry to Petroinformatics. Petroleum Chemistry 2021, 61 (5) , 539-554.
    13. Bojidarka Ivanova, Michael Spiteller. Stochastic dynamic mass spectrometric quantification of steroids in mixture — Part II. Steroids 2020, 164 , 108750.
    14. Bojidarka Ivanova, Michael Spiteller. Stochastic Dynamic Mass Spectrometric Approach to Quantify Reserpine in Solution. Analytical Chemistry Letters 2020, 10 (6) , 703-721.
    15. Ulli M. Hohenester, Pierre Barbier Saint‐Hilaire, François Fenaille, Richard B. Cole. Investigation of space charge effects and ion trapping capacity on direct introduction ultra‐high‐resolution mass spectrometry workflows for metabolomics. Journal of Mass Spectrometry 2020, 55 (10)
    16. Diana Catalina Palacio Lozano, Mary J. Thomas, Hugh E. Jones, Mark P. Barrow. Petroleomics: Tools, Challenges, and Developments. Annual Review of Analytical Chemistry 2020, 13 (1) , 405-430.
    17. Lijie Zhang, Ling Zhang, Yan Xu. Effects of Tetragenococcus halophilus and Candida versatilis on the production of aroma‐active and umami‐taste compounds during soy sauce fermentation. Journal of the Science of Food and Agriculture 2020, 100 (6) , 2782-2790.
    18. Thamina Acter, Nissa Nurfajrin Solihat, Sungjune Kim, Nizam Uddin, Ahmad Ismail Mustafa, Sayed Md. Shamsuddin, Sunghwan Kim. Application of silver-assisted laser desorption ionization ultrahigh-resolution mass spectrometry for the speciation of sulfur compounds. Analytical and Bioanalytical Chemistry 2020, 412 (1) , 243-255.
    19. James X. Mao, Phillip Walsh, Peter Kroll, Kevin A. Schug. Simulation of Vacuum Ultraviolet Absorption Spectra: Paraffin, Isoparaffin, Olefin, Naphthene, and Aromatic Hydrocarbon Class Compounds. Applied Spectroscopy 2020, 74 (1) , 72-80.
    20. Abdul Gani Abdul Jameel, Abdulrahman Khateeb, Ayman M. Elbaz, Abdul-Hamid Emwas, Wen Zhang, William L. Roberts, S. Mani Sarathy. Characterization of deasphalted heavy fuel oil using APPI (+) FT-ICR mass spectrometry and NMR spectroscopy. Fuel 2019, 253 , 950-963.
    21. Eunji Cho, Moonhee Park, Manhoi Hur, Guyoung Kang, Young Hwan Kim, Sunghwan Kim. Molecular-level investigation of soils contaminated by oil spilled during the Gulf War. Journal of Hazardous Materials 2019, 373 , 271-277.
    22. Madison Bell, Jules M. Blais. “-Omics” workflow for paleolimnological and geological archives: A review. Science of The Total Environment 2019, 672 , 438-455.
    23. A. Marafi, H. Albazzaz, Mohan S. Rana. Hydroprocessing of heavy residual oil: Opportunities and challenges. Catalysis Today 2019, 329 , 125-134.