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Meeting the Petrochemical Challenge with Separation Science and Mass Spectrometry Burlington House 14 November 2014

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Meeting the Petrochemical Challenge with Separation Science and Mass Spectrometry Burlington House 14 November 2014 Meeting the Petrochemical Challenge with Separation Science and Mass Spectrometry Burlington House 14 November 2014 GOLD Sponsors SILVER Sponsors PROGRAMME 09.00 Registration with Tea/Coffee 09.45 Welcome & Opening Remarks (John Langley, University of Southampton) Session Chair: Tom Lynch (BP, Pangbourne) 10.00 Philip Marriott (Monash University): Multidimensionality in Gas Chromatography - Revealing Molecular Information from Complex Samples 10.50 Mark Barrow (University of Warwick): Ultra-High Resolution MS 11.10 Alessando Vetere (Max Planck Institute): FAIMS-FTMS: A New Approach to Unravelling Crude Oil 11.30 Kirsten Craven (Waters Corporation): The Potential and Possibilities of Mass Spectrometry with Ion Mobility for the Analysis of Petroleum and Polymeric Materials 11.50 Laura McGregor (Markes International) - Gold Sponsor Presentation: Enhanced Crude Oil Fingerprinting by GC x GC-TOF MS with Soft Electron Ionisation 12.10 Vincent Jespers (Thermo Scientific) - Gold Sponsor Presentation: Developments in Orbitrap Technology 12.30 Lunch & Exhibition Session Chair: John Langley (University of Southampton) 13.30 Jürgen Wendt LECO - Gold Sponsor Presentation: High Resolution GC-TOF MS for Petrochemical Applications 13.50 Didier Thiebaut (ESPCI, Paris): SFC Based Applications in the Petroleum Related Industry 14.40 Sophie Moore (University of Lincoln): Fuel Compatible Marking Systems 15.00 Waraporn Ratsameepakai (University of Southampton): Fatty Acid Methyl Esters (FAMEs) Issues and Hyphenated Mass Spectrometry Solutions 15.20 Tea/Coffee 15.40 Caitlyn Da Costa (University of Loughborough): The Application of Desorption Electrospray Ionisation Hyphenated with Ion Mobility-Mass Spectrometry for the Analysis of Oil and Oil Additives 16.00 Tom Lynch (BP, Pangbourne): Solving Problems with Hyphenation 16.50 Closing Remarks 16.55 Meeting Close 17.00 Cheese and Wine Reception Meeting the Petrochemical Challenge with Separation Science and Mass Spectrometry Abstracts & Biographies Multidimensionality in Gas Chromatography: Revealing Molecular Information from Complex Samples Philip Marriott (Australian Centre for Research on Separation Science, School of Chemistry, Monash University, Australia) Abstract Petrochemicals analysis continues to be a major interest area due to the sheer complexity of the sample. In a crude oil sample, nature has contrived to present perhaps the most difficult separation task for the analyst; in down-stream products, the legacy of the initial sample’s complexity may still remain. This is a fertile ground for the analyst to develop innovative and powerful separation solutions, but we are far from accomplishing the goal of having a method that can separate all components of interest. This challenge exercises the best capabilities of the analyst. We have contributed a number of new approaches to overall sample ‘global profiling’, along with strategies for sampling specific regions of a mixture to provide a best-case separation goal. These approaches are based on well-established multidimensional gas chromatography (MDGC) and newer comprehensive two- dimensional GC (GC × GC) methods, however we are interested in pushing these techniques to the limit of separation power by integrating even further dimensions of separations. [1] We use various multiple sampling strategies incorporating a Deans switch, from a 1D column to a 2D column, supported by cryogenic zone compression and fast modulation to provide good efficiency for target sample analysis. This was recently demonstrated for oxygenated component identification in a thermally stressed algae-derived jet fuel product. A 1D GC-MS method was unable to identify the required components. [2] A similar approach was used for high sulfur oil shale samples. [3] A further advanced mode that we call hybrid GC × GC-MDGC, functions as an on-line matrix clean-up method, or allows unique profiling of target chemical classes in ways never before possible. [4] Since GC is as much about separation as identification (and best identification normally starts with best separation), we are interested in applying MDGC with both mass spectrometry and NMR analysis, so that the ultra-high chemical separation along with the two premier spectrometry characterisation tools of MS and NMR can provide added structural molecular assignment. NMR suffers from poor sensitivity, but we optimise injected sample quantity, the number of repeat injections, and NMR sensitivity to advance our work. [5] Literature [1]. S.-T. Chin, P.J. Marriott. Multidimensional Gas Chromatography Beyond Simple Volatiles Separation Chemical Communications, 50 (2014) 8819-8833. [2]. B. Mitrevski, R. Webster, P. Rawson, D. Evans, H.-K. Choi, P.J. Marriott. Multidimensional gas chromatography of oxidative degradation products in algal-derived fuel oil samples using narrow heartcuts and rapid cycle times Journal of Chromatography A; 1224 (2012) 89-96. [3]. M. W. Amer, B. Mitrevski, W.R. Jackson, A.L. Chaffee, P.J. Marriott. Multidimensional and Comprehensive Two-Dimensional Gas Chromatography of Dichloromethane Soluble Products from a High Sulfur Jordanian Oil Shale. Talanta 120 (2014) 55–63. [4]. B. Mitrevski, P.J. Marriott. A novel hybrid comprehensive two-dimensional – multi-dimensional gas chromatography for precise, high resolution characterisation of multicomponent samples. Analytical Chemistry, 84 (2012) 4837−4843. [5]. G.T. Eyres, S. Urban, P.D. Morrison, P.J. Marriott. Application of microscale-preparative multidimensional gas chromatography with nuclear magnetic resonance for identification of pure methylnaphthalenes from crude oils. Journal of Chromatography A, 1215 (2008) 168-176. Biography http://chem.monash.edu/staff/marriott/index.html Professor Marriott obtained his PhD from LaTrobe University, Melbourne. He undertook postdoctoral research at the University of Bristol, UK, in the Organic Geochemistry Group. Following this, his first academic appointment was at the National University of Singapore, School of Chemistry. After 5 years in Singapore, he returned to Australia, first to the Royal Melbourne Institute of Technology (RMIT University). In 2010, he moved to his present position at Monash University, Melbourne. He received an Australian Research Council Discovery Outstanding Researcher Award in 2013. Through the Australian Academy of Science, he has had extended professional visits to China and Portugal. He was recipient of a World Class University Distinguished Professorship under the Korean National Research Foundation. His primary research is in gas chromatography and mass spectrometry, specifically in comprehensive 2D GC and multidimensional GC, with mass spectrometry, covering fundamental methods development and a broad applications base. Professor Marriott has published 320 research papers and book chapters. A Closer Look at Petroleum using Ultrahigh Resolution Mass Spectrometry Mark P. Barrow (Department of Chemistry, University of Warwick, UK) Abstract The characterization of petroleum at a molecular level has been termed “petroleomics.” Usage of ultrahigh resolution mass spectrometry, particularly Fourier transform ion cyclotron resonance (FTICR) mass spectrometry, makes it possible to resolve the tens of thousands of components present within complex mixtures such as petroleum, leading to a number of advances. Coupling with electrospray ionization (ESI) has afforded the ability to characterize the polar components of petroleum, whilst other ionization methods, such as atmospheric pressure photoionization (APPI) and atmospheric pressure chemical ionization (APCI), amongst others, can be used for investigating the less polar components. Applications at the University of Warwick include the characterization of crude oils and of water samples associated with the oil sands industry in the Athabasca region of Alberta, Canada. Exposure of crude oil to light has been shown to result in photooxidation, particularly with respect to heteroatom-containing components with a sample, with potential significance for acidity and solubility in water. Characterization of environmental water samples and of oil sands process water (OSPW) samples has shown that it is not only possible to differentiate between natural and industrial origins, but also between different oil sands companies. Coupling of chromatographic methods, such as gas chromatography (GC), with FTICR mass spectrometry provides additional information, including the potential to determine contributions from isomers. The performance and versatility of FTICR mass spectrometry make it well-suited to the characterization of petroleum and other complex mixtures. Biography Dr Mark P. Barrow is a Senior Research Fellow at the University of Warwick. Since 2000, his research has primarily focused upon the study of petroleum-related complex mixtures using high field Fourier transform ion cyclotron resonance (FTICR) mass spectrometry. In particular, this has involved usage of 9.4 T BioAPEX II and 12 T solariX FTICR mass spectrometers. Dr Barrow’s research entails collaborations with the petroleum industry and Environment Canada, amongst others. He serves as a reviewer for approximately twenty journals and for various British, American, and Canadian funding bodies, as well as being a member of the Royal Society of Chemistry (RSC), the British Mass Spectrometry Society (BMSS), the American Society for Mass Spectrometry (ASMS), and the Energy Institute (EI). FAIMS-FTMS: A New Approach to Unravelling Crude Oil Alessandro Vetere, Wolfgang Schrader (Max-Planck-Institut
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