®
Rapid Qualitative GC-TOFMS Analysis of a
Petroleum Refinery Reformate Standard
LECO Corporation; Saint Joseph, Michigan USA
Key Words: GC-TOFMS, Petrochemical, Deconvolution
1. Introduction
Analyses of petroleum products are complicated by the
relatively large number of volatile components contained
in these mixtures. As a result, GC or GCMS analyses of
these mixtures typically take two hours or more. Previous
analytical conditions have focused on complete
chromatographic resolution of as many individual
analytes as possible. While all mass spectrometers offer
multi-channel detection capabilities that may be used to
identify coeluting analytes, slow spectral acquisition rates
and under-developed software algorithms have
minimized the impact of MS detectors on faster GC
separation times.
2. Experimental Conditions
The potential benefit of these unique features of the
Pegasus II in petroleum analyses were evaluated using a
Petroleum Refinery Reformate Standard (Supelco, Inc.).
The mixture contained 284 analytes commonly found in
petroleum products. The analytical conditions used for the
14 minute analysis of this complex mixture are
summarized in Table 1. The resulting total ion
chromatogram from the separation is shown in Figure 1
with the peak table indicating the analyte name, its
Retention Time (RT), and the accuracy of its library search
result versus the NIST spectral database summarized in
Table 2.
Figure 1. Petroleum Refinery Reformate Standard Total Ion Chromatogram
(TIC)—284 Analytes in 14 Minutes.
3. Results
The effectiveness of the Peak Find and Deconvolution
algorithms to accurately locate and identify analytes in
complex coelutions resulting from the rapid separation
conditions used in this analysis can be evaluated in
Figures 2 and 3 located on the following page. In Figure 2,
the positions of all components in a coelution containing
three C11 benzene isomers are accurately located by the
Peak Find algorithm. The mass spectra for all three
analytes are accurately resolved from one another by the
Deconvolution algorithm. Library search results for these
mass spectra versus the NIST spectral database are
presented in Figure 3. The Deconvolution algorithm not
only separates out ions unique to the spectra of each
analyte but also successfully assigns the appropriate
amount of signal to each analyte spectrum for masses that
are shared between multiple analytes in the coelution. In
the C11 benzene isomer coelution (Figure 3), the signal at
91u, 117u, and 148u is appropriately proportioned
between the three analytes by the Deconvolution
algorithm.
Table 1. Pegasus II GC-TOFMS Conditions for a 14 Minute
Analysis of a Petroleum Refinery Reformate Standard (Supelco
Catalog Number 4-7489).
Detector:
Transfer Line:
Source:
Acquisition Rate:
GC:
Column:
Oven:
Injector:
Carrier Gas:
Sample:
LECO Corporation Pegasus II Time-of-Flight Mass Spectrometer
275oC
210oC
50 spectra/sec
Hewlett Packard? 6890*
DB-1 20 m x 0.1 mm ID, 0.4 µm phase film
40oC for 0.4 min., then to 110 oC at 10oC/min., then to 260oC at 20oC/min., hold
for 1 min.
225oC
Helium, 0.6 ml/min. constant flow
No preparation required. 0.2 µL split (1000:1) injection
*HP6890 GC is equipped with fast oven temperature ramp capabilities and a high
pressure EPC module.
Figure 2. Extracted Ion Profile Chromatogram Showing the Coelution of C11
Benzene Isomers.
Life Science and Chemical Analysis Solutions
The LECO Pegasus II GC-TOFMS offers several unique
advantages for reducing analysis times. The Pegasus II
provides acquisition rates of up to 500 full range mass
spectra/second to allow accurate definition of the
narrowest GC peaks. Fast GC techniques may now be
effectively used to reduce separation times without
sacrificing data quality. The unique degree of spectral
continuity across a chromatographic peak provided by the
Pegasus II has allowed the development of several
revolutionary software algorithms. The Peak Find
algorithm effectively locates the position of all peaks in the
chromatogram including multiple components in complex
coelutions. The Deconvolution algorithm effectively
resolves the mixed mass spectra of the coelution into
accurate individual mass spectra for each analyte,
including the accurate distribution of signal from masses
shared by several components in the coelution.
Delivering the Right Results
Table 2: Petroleum Refinery Reformate Standard Peak Table With the Similarity and Reverse Similarity Numbers Resulting From
Comparison of the Acquired Spectra to the NIST Mass Spectral Database.
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
®
RT
Similarity Reverse Formula
(sec)
Isobutane
73.51
899
900
C4H10
Butane
78.83
961
964
C4H10
Propane, 2,2-dimethyl- 81.47
875
875
C5H12
2-Butene, (Z)83.51
687
898
C4H8
1-Butene, 3-methyl91.49
892
892
C5H10
iso-Pentane
96.93
876
900
C5H12
1-Pentene
101.47
852
872
C5H10
1-Butene, 2-methyl103.81
868
917
C5H10
Pentane
105.71
946
949
C5H12
2-Pentene, (Z)108.29
885
905
C5H10
2-Pentene, (E)111.57
860
863
C5H10
2-Butene, 2-methyl113.67
877
933
C5H10
Butane, 2,2-dimethyl121.53
915
915
C6H14
Cyclopentene
130.59
912
918
C5H8
1-Pentene, 4-methyl131.63
817
818
C6H12
1-Pentene, 3-methyl132.71
895
896
C6H12
Cyclopentane
136.99
874
875
C5H10
Butane, 2,3-dimethyl137.31
878
882
C6H14
Pentane, 2-methyl139.37
877
882
C6H14
Pentane, 3-methyl148.13
926
928
C6H14
1-Pentene, 2-methyl150.45
915
916
C6H12
Pentane, 2,4-dimethyl- 157.89
795
797
C7H16
Hexane
159.05
944
951
C6H14
2-Hexene, (E)161.33
911
934
C6H12
2-Pentene, 4-methyl162.85
853
859
C6H12
2-Pentene, 3-methyl-, 165.69
917
917
C6H12
(Z)Cyclopentene, 3166.03
828
916
C6H10
methyl2-Hexene, (Z)168.07
856
856
C6H12
Cyclopentene, 4168.25
756
770
C6H10
methyl1-Butene, 2,3172.41
909
909
C6H12
dimethylPentane, 2,2-dimethyl- 176.51
896
897
C7H16
Cyclopentane, methyl- 179.53
873
874
C6H12
Pentane, 2,4-dimethyl- 180.81
873
877
C7H16
1,3-Cyclopentadiene,
184.19
704
910
C6H8
1-methylButane, 2,2,3186.31
880
881
C7H16
trimethyl1-Pentene, 3,4190.81
657
810
C7H14
dimethyl1-Pentene, 2,4193.77
793
866
C7H14
dimethylCyclopentane,
197.31
831
853
C6H10
methyleneBenzene
199.85
927
944
C6H6
Pentane, 3,3-dimethyl- 202.53
834
839
C7H16
2-Pentene, 3-ethyl204.21
869
869
C7H14
Cyclohexane
206.79
918
920
C6H12
Pentane, 2,2,3208.35
658
679
C8H18
trimethyl-
Peak Name
47
48
49
50
51
52
53
54
55
56
Hexane, 2-methylPentane, 2,3-dimethylCyclopentane, 1,1dimethylHexane, 3-methyl5-Methyl-2-hexene,c&t
Cyclopentane, 1,3dimethylPentane, 3-ethylCyclopentane, 1,3dimethylCyclopentane, 1,2dimethyl-, trans3-Methyl-3-hexene,c&t
3-Heptene
Heptane
3-Methyl-3-hexene,c&t
212.13
214.47
217.93
872
938
897
874
938
900
C7H16
C7H16
C7H14
220.35
222.25
226.73
872
885
914
876
889
921
C7H16
C7H14
C7H14
228.63
229.41
727
913
755
927
C7H16
C7H14
231.77
893
893
C7H14
235.65
238.27
241.77
242.79
935
918
939
912
954
951
942
941
C7H14
C7H14
C7H16
C7H14
RT
Similarity Reverse Formula
(sec)
2-Heptene
244.63
825
832
C7H14
3-Methyl-3-hexene,c&t 246.93
909
926
C7H14
1-Pentene, 2,3249.53
907
928
C7H14
dimethyl2,3-Dimethyl-1,4252.31
854
871
C7H12
pentadiene
2-Heptene
252.75
909
911
C7H14
2-Pentene, 3,4253.85
909
914
C7H14
dimethyl-, (Z)2-Hexene, 5,5257.35
711
825
C8H16
dimethyl-, (Z)Hexane, 2,2-dimethyl- 262.51
847
848
C8H18
Cyclohexane, methyl- 263.79
878
878
C7H14
Cyclopentane, 1,1,3265.71
864
876
C8H16
trimethylHexane, 2,5-dimethyl- 272.15
933
944
C8H18
Hexane, 2,4-dimethyl- 274.63
890
897
C8H18
3,4-Dimethyl-2-hexene 278.97
684
765
C8H16
(c,t)
Peak Name
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
Hexane, 3,3-dimethyl3-Ethyl-4-methyl-2pentene
Cyclopentane, 1,2,3trimethyl-, (1à,2à,3á)1,2-Hexadiene, 5methyl1-Heptene, 3-methoxyToluene
Hexane, 2,3-dimethylCyclopentane, 1,2,4trimethyl-, (1à,2á,4à)Pentane, 3-ethyl-2methylHeptane, 2-methylHeptane, 4-methylButane, 2,2,3trimethyl-
283.03
285.39
888
727
890
832
C8H18
C8H16
290.29
852
852
C8H16
292.85
670
735
C7H12
293.81
303.55
303.99
304.49
465
848
886
692
622
854
887
707
C8H16O
C7H8
C8H18
C8H16
305.35
893
894
C8H18
307.95
309.53
312.41
876
886
873
882
887
877
C8H18
C8H18
C7H16
Heptane, 3-methylHexane, 3-ethylCyclopropane, 1,1dimethylCyclopentane, 1,1,3,4tetramethyl-, trans1,3-Dimethylcyclohexane,c&t
Cyclopentane, 1,2,3trimethyl-, (1à,2à,3à)1,3-Dimethylcyclohexane,c&t
Oxetane, 3,3-dimethyl3-Heptene, 4-methylHeptane, 2,2-dimethyl5-Methyl-3-heptene
Heptane, 3-methylene2,4-Dimethyl hexene-1
Cyclohexane, 1,1dimethylCyclopentane, 1-ethyl3-methyl-, trans3-Heptene, 4-methylCyclopentane, 1-ethyl3-methyl-
315.89
317.11
317.67
879
887
750
891
888
829
C8H18
C8H18
C5H10
319.95
773
805
C9H18
321.57
861
907
C8H16
321.83
895
906
C8H16
323.33
865
917
C8H16
325.27
325.87
326.33
327.05
327.67
328.03
329.79
792
794
863
844
816
724
808
826
801
863
847
818
739
857
C5H10O
C8H16
C9H20
C8H16
C8H16
C8H16
C8H16
330.97
864
865
C8H16
332.41
333.33
816
841
818
842
C8H16
C8H16
2-Octene
5,5-Dimethyl-1,3hexadiene
3-Heptene, 3-methyl2,3-Dimethyl-1-hexene
1-Pentanol, 2-ethylHexane, 2,4-dimethyl3-Heptene, 3-methyl1à,2á,3à,4á-Tetra methylcyclopentane
335.07
336.45
870
704
877
779
C8H16
C8H14
338.05
339.55
341.95
342.35
344.45
346.39
896
763
785
917
858
667
928
769
814
918
889
786
C8H16
C8H16
C7H16O
C8H18
C8H16
C9H18
109
3-Octene, (E)4-Methyl-1,3heptadiene (c,t)
Hexane, 2,4,4trimethyl2-Octene
Cyclopentane, (1methylethyl)Hexane, 2,3,5trimethylButane, 2-cyclopropylHeptane, 2,2-dimethylCyclopentane, 1-ethyl3-methyl-, trans-
Peak Name
157
158
159
160
352.67
837
838
C9H20
354.01
356.01
861
808
865
808
C8H16
C8H16
161
360.55
863
877
C9H20
162
362.39
363.21
366.43
731
913
855
765
913
855
C7H14
C9H20
C8H16
163
116
117
Heptane, 2,4-dimethyl- 367.37
Pentane, 3-ethyl-2,2369.71
dimethyl-
910
811
911
856
C9H20
C9H20
118
119
120
121
Heptane, 4,4-dimethylOctane, 3,5-dimethylCyclopentane, propylCyclopentane, 1methyl-2-(2-propenyl)-,
transHeptane, 2,5-dimethyl1-Hexene, 3,5,5trimethyl1à,2á,3à,4áTetramethylcyclopenta
ne
Cyclohexane, 1-ethyl1-methylEthylbenzene
Hexane, 2,3-dimethyl1-Hexene, 2,5,5trimethylm-Xylene
p-Xylene
3,4-Dimethylheptane
(manual)
4-Methyloctane
(manual)
p-Xylene
1-Hexene, 3,3,5trimethylHeptane, 3-ethylOctane, 3-methylo-Xylene
1-Ethyl-3methylcyclohexane
(c,t)
1-Heptene, 3-methyl2-Methyl-2-octene
Cyclopentane, 1,3dimethyl-2-(1-methylethenyl)-, (1à,2à,3á)-
371.07
374.11
376.55
379.17
870
858
779
830
871
883
843
861
C9H20
C10H22
C8H16
C9H16
381.53
385.09
915
830
915
852
C9H20
C9H18
389.41
752
760
C9H18
391.25
796
813
C9H18
175
399.93
401.15
402.55
875
516
698
876
686
749
C8H10
C8H18
C9H18
176
177
178
407.37
410.79
412.41
838
898
590
854
945
632
179
180
181
413.25
590
632
413.45
414.93
847
574
863
775
C8H10
C8H10
C4H7N3
O
C4H7N3
O
C8H10
C9H18
418.87
420.41
435.99
442.19
796
901
670
757
844
901
671
795
C9H20
C9H20
C8H10
C9H18
185
186
442.91
445.11
446.05
785
798
731
802
817
757
C8H16
C9H18
C10H18
Nonane
2-Furanol, tetrahydro2-methyl2-Nonene, (E)Butane, 2-cyclopropylCyclohexane, 1-ethyl2-methyl-, cisIsooctane,
(ethenyloxy)Isopropylbenzene
2-Octenal, (E)Heptane, 3-methylHexane, 3-ethyl-4methylPentane, 2,2,3,3tetramethylOctane, 2,7-dimethylCyclohexane, propylBenzene, 2-propenylNonane, 3-methyl-
448.59
450.39
897
785
897
804
450.79
452.99
459.33
799
772
854
799
874
854
C9H20
C5H10O
2
C9H18
C7H14
C9H18
463.35
763
786
465.13
467.17
467.85
474.43
893
536
844
880
475.87
478.39
480.77
482.25
483.45
110
111
112
113
114
115
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
164
165
166
167
168
169
170
171
172
173
174
182
183
184
187
188
189
190
191
192
193
194
195
894
749
865
881
C10H20
O
C9H12
C8H14O
C8H18
C9H20
785
785
C9H20
199
791
783
722
863
793
792
724
863
C10H22
C9H18
C9H10
C10H22
200
196
197
198
201
Heptane, 3,3,5trimethylOctane, 3,6-dimethylBenzene, propylBenzene, 1-ethyl-3methylBenzene, 1-ethyl-4methylBenzene, 1,3,5trimethylBenzene, 1,2,3trimethyl-
RT
Similarity Reverse Formula
(sec)
486.01
832
832
C10H22
489.45
493.65
501.47
838
871
867
845
872
868
C10H22
C9H12
C9H12
503.15
868
868
C9H12
506.49
885
897
C9H12
507.37
924
925
C9H12
Nonane, 2-methylOctane, 3-ethylBenzene, 1-ethyl-2methyl1,2,4-Trimethylbenzene
Benzene, 1-propenyl-,
(E)Benzene, 1,2,3trimethylBenzene, 1,2,3trimethylDecane
Isobutylbenzene
sec-Butylbenzene
Benzene, 1-methyl-4(1-methylethyl)Benzene, 1,2,3trimethylBenzene, 1,2-diethylIndane
Benzene, 1-methyl-2(1-methylethyl)-
509.97
513.13
515.37
869
860
836
869
870
846
C10H22
C10H22
C9H12
516.35
881
894
C9H12
522.27
825
843
C9H10
529.77
905
906
C9H12
530.93
901
903
C9H12
537.65
539.45
541.61
548.95
870
858
889
830
878
862
905
830
C10H22
C10H14
C10H14
C10H14
550.77
918
920
C9H12
551.11
559.35
560.57
826
877
850
838
889
866
C10H14
C9H10
C10H14
Indene
Benzene, 1,3-diethylBenzene, 1-methyl-3propylBenzene, 1-methyl-4propylBenzene, butylBenzene, 4-ethyl-1,2dimethylBenzene, 1,4-diethylBenzene, 1-methyl-2propylBenzene, 2-ethyl-1,4dimethylBenzene, 1-ethyl-2,4dimethylBenzene, 1-butenyl-,
(E)Benzene, 4-ethyl-1,2dimethyl2,3-Dihydro-1methylindene
Benzene, 1-methyl-2(1-methylethyl)Benzene, 1-methyl-4(2-methylpropyl)Benzene, 1-ethyl-4-(1methylethyl)Benzene, (1,1dimethylpropyl)Undecane
Benzene, 1-methyl-2(1-methylethyl)Benzene, (1methylbutyl)Benzene, (1,1dimethylpropyl)Benzene, 2,4-dimethyl1-(1-methylethyl)Benzene, 1,2,4,5tetramethyl-
563.31
567.59
569.83
850
868
888
859
871
888
C9H8
C10H14
C10H14
572.79
869
869
C10H14
573.55
574.07
826
885
835
885
C10H14
C10H14
576.99
581.21
836
850
840
854
C10H14
C10H14
587.55
882
882
C10H14
589.07
866
866
C10H14
591.21
909
924
C10H12
593.19
884
884
C10H14
594.73
891
927
C10H12
597.51
889
889
C10H14
603.79
842
850
C11H16
604.01
775
838
C11H16
605.07
846
848
C11H16
605.67
606.55
805
881
838
881
C11H24
C10H14
608.13
878
896
C11H16
609.45
760
760
C11H16
610.53
859
877
C11H16
614.15
898
898
C10H14
Life Science and Chemical Analysis Solutions
107
108
RT
Similarity Reverse Formula
(sec)
349.13
842
857
C8H16
350.39
878
888
C8H14
®
Peak Name
Delivering the Right Results
Peak Name
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
®
235
236
237
238
239
240
241
242
Benzene, 1,2,3,5tetramethylBenzene, (2-methyl-1propenyl)Benzene, (1,1dimethylpropyl)Benzene, 2,4-diethyl-1methylIndan, 1-methylBenzene, 1,3-diethyl-5methylBenzene, (1ethylpropyl)Benzene, 1-butynylBenzene, 1-methyl-4(2-methylpropyl)Benzene, (2-methyl-1propenyl)Benzene, 1,2,3,4tetramethylBenzene, (1methylbutyl)Benzene, (1,1dimethylpropyl)Benzene, 2,4-dimethyl1-(1-methylethyl)Benzene, (1,1dimethylpropyl)Benzene, 2,4-dimethyl1-(1-methylethyl)Benzene, 1-methyl-4(2-methylpropyl)Benzene, (1,1dimethylpropyl)Naphthalene
Benzene, 1-ethyl-4-(1methylethyl)1H-Indene, 2,3dihydro-1,6-dimethylBenzene, (1,1dimethylpropyl)Benzene, 2,4-dimethyl1-(1-methylethyl)Benzene, 2,4-diethyl-1methyl1H-Indene, 2,3dihydro-4,7-dimethylBenzene, 1,4-dimethyl2-(2-methylpropyl)Benzene, 2,4-dimethyl1-(1-methylethyl)Benzene, (1,1dimethylbutyl)Benzene, 1-ethyl-4-(1methylethyl)Benzene, 1,4-dipropylBenzene, (1,1dimethylbutyl)Naphthalene, 1,2,3,4tetrahydro-1-methylBenzene, 1-ethyl-4-(1methylethyl)Benzene, (1-ethyl-2propenyl)Benzene, 1,4-dimethyl2-(2-methylpropyl)Benzene, 2,4-dimethyl1-(1-methylpropyl)Benzene, 2,4-dimethyl1-(1-methylpropyl)Benzene, 1-(1ethylpropyl)-4-methyl1H-Indene, 2,3dihydro-1,2-dimethylBenzene, 1-(1ethylpropyl)-4-methylBenzene, (1,1dimethylbutyl)-
RT
Similarity Reverse Formula
(sec)
616.69
876
877
C10H14
Peak Name
243
618.55
795
882
C10H12
244
624.45
848
849
C11H16
245
626.71
915
923
C11H16
246
627.71
628.61
898
850
898
859
C10H12
C11H16
247
630.51
783
803
C11H16
632.61
633.45
907
837
913
838
C10H10
C11H16
634.19
908
924
C10H12
635.93
878
879
C10H14
250
251
252
253
254
637.07
795
817
C11H16
255
639.09
865
869
C11H16
256
639.37
868
875
C11H16
257
641.91
843
845
C11H16
258
642.63
847
855
C11H16
259
642.95
860
861
C11H16
260
646.61
858
862
C11H16
261
653.21
654.09
866
843
870
876
C10H8
C11H16
262
656.53
792
860
C11H14
657.57
829
830
C11H16
659.81
918
936
C11H16
660.83
893
914
C11H16
661.01
704
715
C11H14
664.15
628
805
C12H18
665.67
910
926
C11H16
269
270
668.73
740
748
C12H18
271
671.63
871
886
C11H16
673.05
673.51
796
742
802
781
C12H18
C12H18
272
273
679.21
763
768
C11H14
275
680.17
851
862
C11H16
276
680.69
792
800
C11H14
682.09
601
722
C12H18
277
278
279
683.67
753
767
C12H18
280
685.91
768
771
C12H18
688.33
758
759
C12H18
281
282
283
688.81
877
877
C11H14
689.31
647
647
C12H18
691.01
703
718
C12H18
248
249
263
264
265
266
267
268
274
284
1H-Indene, 2,3dihydro-1,3-dimethylBenzene, 2-ethenyl1,3,5-trimethylBenzene, 2,4-dimethyl1-(1-methylethyl)1H-Indene, 2,3dihydro-1,2-dimethylBenzene, 2,4-dimethyl1-(1-methylpropyl)Naphthalene, 2methylNaphthalene, 1methylBiphenyl
Diphenylmethane
Naphthalene, 2-ethylNaphthalene, 1-ethylNaphthalene, 2,6dimethylNaphthalene, 1,7dimethyl1H-Indene, 2,3dihydro-1,5,7-trimethylNaphthalene, 1,4dimethylNaphthalene, 1,8dimethylNaphthalene, 1,3dimethylNaphthalene, 2,3dimethylNaphthalene, 1,4dimethyl1,1'-Biphenyl, 4methyl1,1'-Biphenyl, 2methylNaphthalene, 1,3,6trimethyl1,1'-Biphenyl, 2,3'dimethylNaphthalene, 2-(1methylethyl)Naphthalene, 1,4,5trimethylNaphthalene, 1,4,6trimethyl1,1'-Biphenyl, 2-ethylBenzene, 1-methyl-2(phenylmethyl)Naphthalene, 2-(1methylethyl)2,2'-Dimethylbiphenyl
Naphthalene, 1,4,6trimethylNaphthalene, 1,4,5trimethylNaphthalene, 1,4,5trimethylNaphthalene, 1,4,5trimethyl2,2'-Dimethylbiphenyl
4,4'-Dimethylbiphenyl
Naphthalene, 1,4,5trimethylBenzene, 1,1'ethylidenebisFluorene
3,3'-Dimethylbiphenyl
Benzene, 1,1'methylenebis[4-methylNaphthalene, 1,2(or
2,3)-diethyl-
RT
Similarity Reverse Formula
(sec)
696.25
852
852
C11H14
698.01
821
844
C11H14
704.93
895
911
C11H16
705.81
866
881
C11H14
709.25
781
784
C12H18
711.61
831
832
C11H10
719.75
843
845
C11H10
747.31
756.23
757.13
758.29
762.33
861
794
891
853
936
867
794
907
853
945
C12H10
C13H12
C12H12
C12H12
C12H12
762.93
924
932
C12H12
767.09
783
813
C12H16
768.87
922
940
C12H12
770.63
903
912
C12H12
777.85
880
880
C12H12
779.07
843
843
C12H12
784.45
890
895
C12H12
791.95
921
943
C13H12
796.25
870
870
C13H12
799.71
754
796
C13H14
800.51
779
779
C14H14
801.15
789
792
C13H14
803.83
836
855
C13H14
805.79
753
786
C13H14
806.17
810.23
736
711
785
716
C14H14
C14H14
811.01
858
873
C13H14
812.19
812.59
773
906
783
907
C14H14
C13H14
815.05
892
909
C13H14
821.33
890
899
C13H14
823.23
874
878
C13H14
830.93
832.39
835.05
730
858
874
736
880
879
C14H14
C14H14
C13H14
835.55
745
745
C14H14
836.09
837.27
838.95
745
869
771
827
879
825
C13H10
C14H14
C15H16
840.49
583
594
C14H16
®
Figure 3. Mass spectra for coeluting C11 Benzene isomers as determined by the Pegasus II GC-TOFMS Deconvolution algorithm.
4. Conclusions
The combination of Fast GC techniques (shorter
microbore columns and faster temperature program
rates), fast mass spectral acquisition rates, and unique
Peak Find and spectral Deconvolution algorithms allow
accurate analysis of a 284 component Petroleum Refinery
Reformate Standard in only 14 minutes using the Pegasus II
GC-TOFMS. This represents a 10 fold decrease in data
acquistion time. The unique software features also
significantly reduce data processing time resulting in an
overall decrease of analysis time of well over 1 order of
magnitude.
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Life Science and Chemical Analysis Solutions
Top: Pegasus II spectrum. Bottom: NIST Library spectrum. Left: Peak 216; 1,1-dimethylpropyl-benzene; Similarity 843; Reverse Similarity 845. Center: Peak 217;
2,4-dimethyl-1-(1-methylethyl)-benzene; Similarity 847; Reverse Similarity 855. Right: Peak 218; 1-methyl-4-(2-methylpropyl)-benzene; Similarity 860; Reverse
Similarity 861.