Development of a Novel Mass Spectrometric ... - Jacobs University

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Introduction MS, time of flight (TOF)-MS and Fourier transform ion cyclotron resonance (FT ICR)-MS instruments as well as hyphenated MS technologies such as quadruple (Q)-TOF or TOF-TOF instruments. Each development has resulted in a dramatic increase of the scope of MS and resulted in a spectacular increase of instruments capabilities. TOF instruments for example allow the determination of molecular weights up to the million Dalton range with whole virus being examined in the gas phase. Ion trap instruments have added powerful methodology for structure elucidation by using up to twelve tandem MS stages. Both TOF and FT ICR MS instruments have allowed an impressive improvement in sensitivity of the instrumentation leading to routine limits of detection in the femto mole (fmol) region. Finally TOF and FT ICR instruments allow an impressive resolution many orders of magnetic higher than any chromatographic technique. The current world record for an FT ICR measurement stands at the detection of 100,000 species in a crude oil sample in a single spectrum set by the group of A. Marshall. 41 Especially by the pioneering work of A. Marshall in the field of petroleomics has paved the way for complex mixture analysis exploiting the impressive resolving capability of a high resolution mass spectrometer. However these capabilities pose new challenges to the analytical chemist. A modern mass spectrometer is certainly capable of obtaining structural information at high sensitivity, specificity and speed for complex mixture sample, but how can such data be interpreted in a meaningful way? How can such information be used for reliable structure elucidation and quantification of analytes? The coupling of LC to MS has resulted in the development of so called multidimensional techniques providing a separation step coupled detection steps using a variety of spectroscopic methods such as UV coupled to MS. Multi dimensional information refer to the possibility of combining retention time information with UV and MS information. An overview of the range of applications of GC/MS (EI) and LC/MS (ESI, APCI) over a range of polarity and relative molecular mass is shown in Figure 1-2. 9
Introduction Figure 1-2 Range of ionisation techniques employed with different types of compounds As explained earlier chromatography coupled to MS can solve analytical problems of mixtures containing several dozens or hundreds analytes, however the study of real complex mixture comprising thousands of analytes is still in an area of MS only. MS can provide detailed molecular-level information for hydrocarbon complex mixtures. Therefore, better methods that characterise complex mixtures have been most recently driven by the development of improved mass spectrometry methods. For example the emerging field of Petroleomics has provided a series of novel data interpretation strategies to extract chemical and other relevant information from such enormously complex data. 42 Under this concept and with the help of developed technological devices available for research groups, studies have examined hydrocarbon complex mixtures and their model compounds by revolutionised methodologies. These experiments argued ionisability and volatility 43 of hydrocarbon molecules using a high resolution detector are to play an important role in extending the applicability of MS for complex hydrocarbon mixture analyses. Although such experiments are considered intriguing steps towards hydrocarbon complex mixture, however they are not without problems. To understand the problems and limitations of hydrocarbon analyses in MS, a critical 10
Page 1 and 2: Development of a Novel Mass Spectro
Page 3 and 4: Declaration of Authorship I ,Nadim
Page 5 and 6: This work has been carried out unde
Page 7 and 8: Contents Contents Declaration of Au
Page 9 and 10: List of Figures List of Figures Fig
Page 11 and 12: List of Figures Figure 3-39 MS 2 fr
Page 13 and 14: List of Tables List of Tables Table
Page 15 and 16: Abbreviations Abbreviations APCI AP
Page 17 and 18: Abbreviations UV VGOs VOCs VRs ultr
Page 19 and 20: Introduction Analytical chemistry h
Page 21 and 22: Introduction 1.2 Presence and Fate
Page 23 and 24: Introduction aliphatic hydrocarbons
Page 25: Introduction Figure 1-1 Examples of
Page 29 and 30: Introduction fractions. 42 Another
Page 31 and 32: Introduction 1.3.5 APLI Other crude
Page 33 and 34: Introduction products). Other molec
Page 35 and 36: Introduction Other studies performe
Page 37 and 38: Introduction APLI-FT ICR-MS Crude o
Page 39 and 40: Introduction spectrometry in as muc
Page 41 and 42: Introduction catalytic processing t
Page 43 and 44: Introduction Figure 1-6 Kendrick ma
Page 45 and 46: Introduction including determinatio
Page 47 and 48: Introduction 1.5 Scope and Signific
Page 49 and 50: Experimental e) Other model mixture
Page 51 and 52: Experimental 2.2.2 Preparation of O
Page 53 and 54: Experimental 2.4 Graphical Presenta
Page 55 and 56: Results and Discussion experiment.
Page 57 and 58: Results and Discussion Intens. [%]
Page 59 and 60: Results and Discussion common featu
Page 61 and 62: Results and Discussion 3.2 APCI-TOF
Page 63 and 64: Results and Discussion These compou
Page 67 and 68: Results and Discussion Ions were pr
Page 71 and 72: Results and Discussion procedure ba
Page 75 and 76: Results and Discussion to produce m
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Results and Discussion 519.5863 519
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Results and Discussion Higher mass
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Results and Discussion Intens. [%]
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Results and Discussion isolated fro
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Results and Discussion 3.4.5 Tandem
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Results and Discussion injected int
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Results and Discussion 3.4.8 Quanti
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Results and Discussion Int. x 10000
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Results and Discussion Table 3.6 Qu
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Results and Discussion assessment o
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Results and Discussion hydrocarbons
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Results and Discussion of n-alkanes
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Results and Discussion flow (in I2)
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Results and Discussion Other intere
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Results and Discussion Figure 3-80
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Results and Discussion KMD 2.4 2.2
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Results and Discussion KMD 1.1 1 Le
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Results and Discussion 3.6.4 Asphal
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Conclusions In conclusion we could
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References References 1. Fay, R. M.
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References 23. Colavecchia, M. V.,
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References 47. Dzidic, I., Petersen
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References Hydroconversion Processe
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References 91. Golovlev, V. V., All
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Appendix Light shredder waste Meas.
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419.4592 C 30 H 59 419.4611 4.6 421
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Liqui Moly car motor oil Meas. m/z
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345.3511 C 25 H 45 345.3516 1.5 349
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