Two-Dimensional Gas Chromatography (GCxGC)

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Two-Dimensional Gas Chromatography (GCxGC)

3D Mass Spectra Colorization
Brandon M. Smith, University of NebraskaLincoln,
Computer Electrical Engineering, graduating May
2007 Advisor Dr. Stephen E. Reichenbach,
Professor, UNL Computer Science Engineering
Department Undergraduate Creative Activities and
Research Experiences (UCARE) Undergraduate
Research Conference April 12, 2007
GC x GC Process
Graphical User Interface
Color Mixing Technique
Color Map
Total Ion Chromatogram (TIC) Colorization of
Diesel Image
Oblique View
Top View
Mass Spectrum
Mass Spectrum
Result
Color Smoothing Bilinear Interpolation
Without Bilinear Interpolation
With Bilinear Interpolation
Mass Spectra (MS) Colorization of Diesel Image by
Characteristic Mass Grouping
MS Colorization of Diesel Image by Carbon Number
Alkanes/0-Ring Naphthenes
Top View
Oblique View
m/z Color 71 red 85 green 99 blue 113 yellow
TIC-Based Thresholding
1-Ring Naphthenes
Threshold Zero
m/z Color 69 red 83 yellow 97 green 111 cyan 125 b
lue 139 magenta
Alkanes/0-Ring Naphthene (red) 71 85 99
113 1-Ring Naphthene (green) 69 83 97 111
125 139 2-Ring Naphthene (blue) 109 123
137 151 165 179 193
Characteristic Mass Groupings from ASTM Std
D2786-91
3-Ring Naphthene (magenta) 149 163 177 191
205 219 233 247 4-Ring Naphthene
(cyan) 189 203 217 231 245 259 273
287 301 Monoaromatic (yellow) 9110511711912
9131133143145147157159171
2-Ring Naphthenes
Threshold 10,000
m/z Color 109 red 123 yellow 137 green 151 cyan 16
5 blue 179 magenta 193 white
MS Colorization of Diesel Image by Carbon Number
Alkylbenzenes
Naphthalenes
Carbon No. m/e Color 10 134 purple 11 148 orange
12 162 white 13 176 magenta 14 190 blue 15 20
4 cyan 16 218 green 17 232 yellow 18 246 red
Carbon No. m/e Color 11 142 orange 12 156 white
13 170 magenta 14 184 blue 15 198 cyan 16 212
green 17 226 yellow 18 240 red
3-Ring Naphthenes
Threshold 20,000
m/z Color 149 red 163 yellow 177 green 191 cyan 20
5 blue 219 magenta 233 white 247 orange
Tables taken from ASTM Std D2425-99
UCARE Program