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Petroleomics Applications of Fourier Transform Ion Cyclotron Resonance Mass Spectrometry: Crude Oil and Bitumen Analysis Donald Francis Smith

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Petroleomics Applications of Fourier Transform Ion Cyclotron Resonance Mass Spectrometry: Crude Oil and Bitumen Analysis Donald Francis Smith Florida State University Libraries Electronic Theses, Treatises and Dissertations The Graduate School 2007 Petroleomics Applications of Fourier Transform Ion Cyclotron Resonance Mass Spectrometry: Crude Oil and Bitumen Analysis Donald Francis Smith Follow this and additional works at the FSU Digital Library. For more information, please contact [email protected] THE FLORIDA STATE UNIVERSITY COLLEGE OF ARTS AND SCIENCES PETROLEOMICS APPLICATIONS OF FOURIER TRANSFORM ION CYCLOTRON RESONANCE MASS SPECTROMETRY: CRUDE OIL AND BITUMEN ANALYSIS By DONALD FRANCIS SMITH A Dissertation submitted to the Department of Chemistry and Biochemistry in partial fulfillment of the requirements for the degree of Doctor of Philosophy Degree Awarded: Fall Semester, 2007 The members of the Committee approve the Dissertation of Donald Francis Smith defended on October 29, 2007. Alan Marshall Professor Directing Dissertation William Landing Outside Committee Member Christopher Hendrickson Committee Member Ryan Rodgers Committee Member Joseph Schlenoff Committee Member Albert Stiegman Committee Member Approved: Joseph Schlenoff, Interim Chair, Department of Chemistry and Biochemistry Joseph Travis, Dean, College of Arts and Sciences The Office of Graduate Studies has verified and approved the above named committee members. ii ACKNOWLEDGEMENTS In my search for a school to pursue graduate education, I had only one pre-requisite, mass spectrometry. I read dozens of journal articles and websites to get a handle on research topics and sent email to professors with interesting research. By far the most pleasant, interested and approachable was Dr. Alan Marshall. When I joined the Marshall group, I knew little of the scope and scale of its research program, but I learned quickly of its prominent role in the mass spectrometry community. Regardless of his many other hats, Alan always seems to have time to discuss anything in regards to research and remains pleasant, interested and approachable. I thank Alan for the excellent opportunity to work in his laboratory and for the support he, and the research environment he has built at the NHMFL, have given me in my time in Tallahassee. I must also thank Dr. Ryan Rodgers for enduring my endless questions and ideas, and also for his friendship. Watch out for hoverboards, remember to always check the fridge for cucumbers, and keep the television on channel 52. I want to thank Dr. Tanner Schaub for his patience while teaching me everything about FT-ICR MS, and mass spectrometry in general. I couldn’t have asked for a better teacher, and I thank you. I need to thank Dr. Chris Hendrickson and John Quinn for their help and support. Many thanks go out to the rest of the Marshall group, past and present, for assistance with projects and their support and friendship. This includes, Dr. Greg Blakney, Dr. Sunghwan Kim, Dr. Sasa Kazazic, Dr. Geoffrey Kline, Dr. Jerry Purcell, Dr. Priyanka Juyal, Brandie Ehrmann, Amy McKenna and Myles Mapolelo. I must also thank the friends I have made in Tallahassee for helping me take my mind off of work; Milton Truong (and his mom), Tyler Wyly and Sam Watkins. I thank my numerous collaborators for their helpful discussions, including Dr. Bernhard Linden, Dr. Parviz Rahimi and Dr. iii Andrew Yen. I must also thank Andy Powell in the NHMFL electronics shop for his help in building the new FD controller. I must also thanks the National Science Foundation (DMR 00-84173), the Canadian Program for Energy Research and Development, Florida State University and the National High Magnetic Field Laboratory for support of my research. Lastly I must thank my parents and family for their love and support throughout my academic career. I thank you for always believing in me and supporting my endeavors. I love you all very much. iv TABLE OF CONTENTS LIST OF TABLES ........................................................................ X LIST OF FIGURES......................................................................XI ABSTRACT ..............................................................................XXI 1. INTRODUCTION...................................................................... 1 Fourier Transform Ion Cyclotron Resonance Mass Spectrometry 1 Cyclotron Motion............................................................................ 1 Excitation and Detection for FT-ICR Mass Spectrometry ................. 2 Mass Calibration ............................................................................ 3 Petroleomics .............................................................................. 3 Need for Ultra-high Mass Resolving Power and High Mass Accuracy 5 Kendrick Mass Sorting, Data Handling and Graphical Representation ............................................................................... 8 Field Desorption Ionization for Analysis of Non-Polar and Low- Polarity Compounds ..................................................................... 12 Electrospray Ionization for Analysis of Polar Compounds.............. 16 2. AUTOMATED LIQUID INJECTION FIELD DESORPTION IONIZATION FOR FOURIER TRANSFORM ION CYCLOTRON RESONANCE MASS SPECTROMETRY........................................ 21 Summary ................................................................................. 21 Introduction............................................................................. 21 Experimental Methods ............................................................. 23 Results and Discussion............................................................. 26 Conclusions ............................................................................. 31 3. CHARACTERIZATION OF ACIDIC SPECIES IN ATHABASCA BITUMEN AND BITUMEN HEAVY VACUUM GAS OIL BY NEGATIVE- ION ESI FT-ICR MS WITH AND WITHOUT ACID-IER PREFRACTIONATION ............................................................... 32 Summary ................................................................................. 32 Introduction............................................................................. 33 v Experimental Methods ............................................................. 35 Sample Description and Bulk Property Measurements.................. 35 Sample Preparation for ESI FT-ICR MS......................................... 35 Instrumentation ........................................................................... 35 Mass Calibration and Data Analysis ............................................. 36 Results and Discussion............................................................. 36 Feedstock Properties .................................................................... 36 Mass Spectrometric Analysis ........................................................ 37 Naphthenic Acids in Bitumen vs. HVGO and Ion-Exchange Fractions ................................................................................... 37 DBE vs. Carbon Number for O2 Class Species ............................ 40 DBE vs. Carbon Number for S1O2 Class Species......................... 42 DBE vs. Carbon Number for N1 Class Species ............................ 43 4. CHARACTERIZATION OF ATHABASCA BITUMEN HEAVY VACCUM GAS OIL DISTILLATION CUTS BY NEGATIVE/POSITIVE ELECTOSRPAY IONIZATION AND AUTOMATED LIQUID INJECTION FIELD DESORPTION IONIZATION FT-ICR MS ......... 46 Summary ................................................................................. 46 Introduction............................................................................. 47 Experimental Methods ............................................................. 49 Sample Description and Preparation for ESI MS ........................... 49 Instrumentation: Electrospray FT-ICR MS .................................... 50 Instrumentation: Automated LIFDI FT-ICR MS........................... 50 Mass Calibration and Data Analysis........................................... 50 Results and Discussion............................................................. 51 Negative-Ion ESI FT-ICR MS ......................................................... 54 Positive-Ion ESI FT-ICR MS .......................................................... 57 Automated LIFDI FT-ICR MS ........................................................ 60 Structural Changes as a Function of Boiling Point........................ 64 Conclusions ............................................................................. 64 5. ANALYSIS OF ACIDIC SPECIES IN THERMALLY TREATED ATHABASCA BITUMEN BY NEGATIVE-ION ELECTROSPRAY FT- ICR MASS SPECTROMETRY ..................................................... 67 Summary ................................................................................. 67 Introduction............................................................................. 68 vi Experimental Methods ............................................................. 69 Sample Description and Bulk Measurements................................ 69 Thermal Treatment....................................................................... 70 Sample Preparation for ESI FT-ICR MS......................................... 70 Instrumentation ........................................................................... 70 Mass Calibration and Data Analysis for ESI FT-ICR MS................ 70 Results and Discussion............................................................. 71 Bulk Properties of HVGO Feed and Treatment Products................ 71 Negative-Ion ESI FT-ICR MS ......................................................... 73 Conclusions ............................................................................
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