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

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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
https://doi.org/10.1021/acs.energyfuels.7b03061
Copyright © 2018 American Chemical Society

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    Abstract

    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.

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    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)

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