Theory and History of Comprehensive Multidimensional Gas Chromatography (GCxGC) J.-M. D. Dimandja
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1 Theory and History of Comprehensive Multidimensional Gas Chromatography (GCxGC) J.-M. D. Dimandja
2 Outline Theory Need for Multidimensional Chromatography Classification of 2D GC Instruments History Instrument Development GCxGC Applications Overview
3 Fundamental Problem Dimensionality Mismatch between the Analytical System and the Analytical Sample
4 Shape Sample Dimensionality Illustrated Sample Dimensional Space Volatility
5 1D GC Analysis
6 2D GC Analysis
7 The Presidents Example
8 Namography Mixture of Names Name Separator Detector
9 Barack Obama First Name: 6 letters Last Name: 5 letters
10 Namogram (Last Name)
11 Simple Mixture: 2012 Presidential Candidates Obama Romney
12 2008 Presidential Election Obama McCain
13 2004 Presidential Election Bush Kerry
14 2000 Presidential Election Bush Gore
15 2000 (Take 2) George Albert
16 2000 (Take 3) Cheney Lieberman
17 Complex Mixture Namogram (Last Name Profile) 10 7 peaks 15.9%
18 Complex Mixture Namogram (First Name Profile) 15 6 peaks 13.6%
19 2D Namogram 4 peaks 3 peaks 2 peaks 1 peak 22 peaks 50%
20 Classification of 2D GC Instruments Selective 2D GC (GC-GC) Comprehensive 2D GC (GCxGC)
21 GC-GC Chromatogram
22 Information Capacity 1D GC GC-GC
23 GCxGC Chromatogram
24 Information Capacity 1D GC GC-GC GCxGC
25 GCxGC Instrumentation (Phillips and Liu, 1989) Sample Inlet On-column Injector ( modulator ) Detector 1 st Dimension 2 nd Dimension
26 Prof. Phillips Zaiyou Liu Phillips Lab, Carbondale, Illinois (1989)
27 Phillips Lab, 1990
28
29 Thermal Modulation Applications Multiplex GC (Pawliszyn, Mitra) Sensitivity Enhancer (Liu) 2D Sampling (Dimandja) 2D Temperature Programming (Jain) GCxGC (Liu, Xu, Venkatramani)
30 Modulator Operation Modulator Detector First Dimension Column Second Dimension Column Chromatogram
31 Modulator Operation Sampling Mode
32 Modulator Operation Release Mode
33 Modulator Operation
34 Modulator Operation
35 Modulator Operation
36 Modulator Operation
37 Modulator Operation
38 Modulator Operation
39 Raw Data Slice 2 Slice 1
40 Construction of GCxGC Chromatogram Signal Intensity 3D Plot 1st Column Retention Time Slice Number 5 6 2nd Column Retention Time Contour Plot
41 GCxGC Modulator Requirements High sampling frequency Sampling efficiency (focusing effect) Temperature range Ruggedness
42 Resistor (Liu/Phillips, 1989) Resistive film Stationary Phase
43 Moving Cooler (Marriott, 1995)
44
45
46 Sweeper Modulator (Ledford/Phillips, 1997)
47
48
49 Jet Modulators Heating Cooling Moving Cooler X Moving Heater X Jet X X
50 Quad Jet (Ledford, 2001)
51 Sampling
52 Focusing
53 Transfer
54 Loop Modulator (Ledford, 2002)
55 Loop Modulator (Ledford, 2002)
56
57
58
59
60
61 Diversion Valve (Synovec, 1997)
62 Differential Flow Valve (Seeley, 2000)
63
64
65 GCxGC Column Set Overview Shape Polar Semi-Polar Non-Polar 10 Non-Polar Semi-Polar 0 Polar Primary Column Non-Polar Semi-Polar Secondary Column Polar Shape Shape Dimandja et al., J. Chromatogr. A, 2003
66 GCxGC Column Set Overview, 2011
67 Increasing Polarity Column Set tri-aromatics 23 di-aromatics mono-aromatics saturates 1. n-decane 2. n-dodecane 3. n-tetradecane 4. n-hexadecane 5. n-octadecane 6. n-eicosane 7. n-propylbenzene 8. isobutylbenzene 9. indan 10. indene 11. tetralin 12. n-octylbenzene 13. n-decylbenzene 14. n-dodecylbenzene 15. naphtalene 16. 1Me-naphtalene 17. 1,3diMe-naphtalene 18. 2,3,5triMe-naphtalene 19. fluorene 20. phenanthrene 21. anthracene 22. 2Me-anthracene 23. 9,10diMe-anthracene Vendeuvre et al., 2004
68 Decreasing Polarity Column Set saturates mono-aromatics di-aromatics tri-aromatics
69 GCxGC Detector Requirement Figure of Merit Detector speed Second dimension peaks are typically ms wide
70 GCxGC Detectors Micro-TCD Phillips, 1989 FID Phillips, 1989 HRMS Patterson, 1995 TOF MS Patterson, 1996 Micro-ECD Dimandja, 1997 Quad-MS Frysinger, 1999 AED van Stee, 2002 SCD Wang, 2003 NPD Wang, 2004 Soft ionization MS Wang, 2004 Rapid-scanning quad MS Mondello, 2005 Quad-MS (NCI-mode) Vreuls, 2005 PID Zimmermann, 2006 Thermionic detector Marriott, 2006 Olfactometer Mondello, 2006 PDD Winniford, 2006
71 TOF MS: Ideal Detector for GCxGC?
72 2D Namogram 4 peaks 3 peaks 2 peaks 1 peak 22 peaks 50%
73 Alphabetography Detector Letter Separator Mixture of Letters
74 Barack Obama s Alphabetogram B r k a a O c m b a a A B C D E F G H I J K L M N O P Q R S T U V W X Y Z
75 Barack Obama s Alphabetogram A B C D E F G H I J K L M N O P Q R S T U V W X Y Z
76 Alphabetograms of Co-eluting Namogram peaks A B C D E F G H I J K L M N O P Q R S T U V W X Y Z A B C D E F G H I J K L M N O P Q R S T U V W X Y Z
77 41 peaks 93.2% 3D Profile
78 MS Detection Scanning MS Magnetic Sector Quadrupole Pulsing MS TOF MS FT-ICR
79 m/z range Scanning cyclus time: time it takes for a scanning instrument to complete one full m/z scan.
80 Scanning MS Operation Ion Count The ion count of the scanned masses is dependent on: 1) The concentration of the compound.
81 Rel. Abund. Rel. Abund. Rel. Abund. Spectral distortion due to scanning speed Intensity Intensity Intensity Rel. Abund. Rel. Abund. Rel. Abund m/z Time (sec) m/z m/z Time (sec) m/z m/z Time (sec) m/z
82 Schematic diagram TOF-system
83 Ion Count The scanning cylcus time is much shorter The mass spectral skewing is reduced
84 Spectral Consistency
85 Automated peak deconvolution
86 Software
87 A Decade of Direction and Discontent Research and Development software Not sophisticated (used to solve selective problems) Not standardized Commercial Software Integrated system Third-party software
88 A Decade of Direction and Discontent Comment about 1D GC (Ray Dessy, 1995) Murphy s Law of software: If a software has no bugs, it s obsolete.
89 1D GC Instrumentation GC Software
90 GCxGC 1991 Modulator Control Software GC Control Software Data Visualization Software Data Processing Software
91 GCxGC 1994 GC Control Software Data Visualization Software Modulator Control/ Data Processing Software
92 GCxGC 2000 GC Control Software Modulator Control/ Data Processing/ Data Visualization Software
93 Software Levels Version 1.0 Peak picking Visualization Version 2.0 Fingerprinting Chemometrics (Pattern recognition, etc.) Version 3.0 LIMS
94 GCxGC Applications Overview Coal Phillips 1991 Petroleum Phillips 1993 Pesticides in serum Patterson 1994 Pollutants in water Gaines 1997 Essential oils Dimandja 1999 Atmospheric Analysis Marriott 2000 Fatty Acids deboer 2001 Pollutants in soil Haglund 2001 Human breath Seeley 2002 Flavor analysis Vreuls 2002 Drug analysis (doping) Marriott 2003 Tobacco smoke Xu 2003 Metabolomics Zimmermann 2005
95 GCxGC Applications 2011 Wine analysis/olfactometry devilliers Anal. Chim. Acta Vegetable Oils Tranchida J. Chrom A Biodiesel Zini Quimica Nova Illicit Drug Analysis Marriott Forensic Sci. Intl. Forest Aerosols Hamilton Atmos. Chem. Phys. Schizophrenia Hyotylainen Genome Medicine Lignin Composition del Rio Plant Physiology PAHs in infant formula Fix LC/GC Cucumber spoilage McFeeters J. Food Sci. Environmental Forensics Focant Chemosphere Synthetic Testosterone Tobias Anal. Chem. Sediment pollutants Xue Sepu Foodborne Bacteria Dimandja J. Sep. Sci
96 J. V. Seeley, S. K. Seeley, Anal. Chem., 85 (2), , 2013
97
98
99 350 Evolution of GCxGC
100 Impact Factor We are here Time Instrument Development Application Development
101 Contact Information Nick Hall LECO Corporation John Dimandja Spelman College
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