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GC:MS Lab Report
GC:MS Lab Report
GC:MS Lab Report
Chem 401L
Data Analysis:
1-2.
Compound MS FID
Alkane: tr (min) k’ tr (min) k’
Decane 2.919 1.162 2.309 0.261
Undecane 3.695 1.729 2.653 0.449
Dodecane 4.461 2.304 3.147 0.719
Tridecane 5.161 2.823 3.756 1.051
Tetradecane 5.786 3.285 4.405 1.406
Alkene
1-Decene 2.856 1.116 2.453 0.34
Undecane 3.694 1.736 2.655 0.45
1-Dodecene 4.401 2.26 3.423 0.869
1-Tridecene 5.107 2.783 4.061 1.218
1-Tetradecene 5.741 3.253 4.71 1.572
Alcohol
1-Pentanol 1.696 0.256 3.412 0.859
1-Pentanol, 2-methyl- 1.914 0.418 3.728 1.032
1-Hexanol 2.067 0.531 4.074 1.22
1-Heptanol 2.678 0.984 4.737 1.581
1-Octanol 3.451 1.556 5.36 1.921
Aromatic
Toluene 1.754 0.3 2.521 0.386
p-xylene 2.156 0.597 2.935 0.614
o-xylene 2.293 0.699 3.216 0.768
4-ethyltoluene 2.727 1.02 3.424 0.882
Benzene, 1,4-diethyl- 3.422 1.535 3.969 1.182
Unknown
3-methyl, 1-butanol 1.638 0.213 4.246 0.73
Benzene, bromo- 2.554 0.892 3.147 1.334
Undecane 3.693 1.736 2.643 0.453
Tridecane 5.16 2.822 3.747 1.06
t0 (min)
MS 1.35
FID
Alkane 1.831
Alkene 1.831
Alcohol 1.801
Aromatic 1.819
2 Alkane
f(x) = 0.8 x + 0.72
R² = 0.98 Linear (Alkane)
Alkene
1.5
f(x) = 0.6 x − 0.45 Linear (Alkene)
FID k'
R² = 0.96
f(x) = 0.54 x − 0.44 Alcohol
f(x) = 0.62 x + 0.25R² = 0.97 Linear (Alcohol)
1 R² = 0.97
Aromatic
Linear (Aromatic)
0.5 Unknown
0
0 0.5 1 1.5 2 2.5 3 3.5
MS k'
HOW LONG IT WOULD TAKE FOR HEPTADECANE TO ELUTE: maybe 2.2 min based on
3. unknowns:
4. The library search result for p and o-xylene did not make it a clear way to make an
unambiguous distinction. Based on the cluster plot, capacity factor plot, and the library search
result, the best method to make this distinction is with the capacity factor plot. P-xylene elutes
first appears on the capacity plot in the aromatic group before o-xylene. One reason could be that
there is symmetry in the p-xylene so there is less polarizability and less interaction in general
than the o-xylene. Having those two clear points on the capacity factor plot makes it the best way
Molecular
Carbon
Alkane Peak Area Weight RCn
Number
(g/mol)
Decane 10 222052365 142.29 0.919
Undecane 11 215875909 156.31 1
Dodecane 12 216169783 170.34 1.084
Tridecane 13 233875800 184.37 1.162
Tetradecan
14 227859919 198.39 1.25
e
Molecular
Carbon
Alkene Peak Area Weight RCn
Number
(g/mol)
Decene 10 222052365 140.27 0.935
Undecane 11 215875909 156.31 1
Dodecene 12 216169783 168.32 1.039
Tridecene 13 233875800 182.35 1.096
Tetradecene 14 227859919 196.38 1.156
6.
Alkane: Relative Response Factor vs. Carbon #
1.4
0.8
0.6
0.4
0.2
0
9.5 10 10.5 11 11.5 12 12.5 13 13.5 14 14.5
7.
Presentation of Results:
1. a. 3-methyl, 1-butanol
i. From the library search result in the MS run, it showed that 2 out of the 3
ii. In the cluster analysis with Factor 2 vs Factor 1, it showed that this
iii. In the capacity factor plot, it aligns with the alcohols and additionally is
the first one to elute in the group. This makes sense given the compound
because it has a lower boiling point, branching, and the fewest number of
the other compound, 1-pentanol, that the library search resulted in, then
b. Benzene, bromo-
i. From the library search result in the MS run, all three searches resulted in
ii. In the cluster analysis graph with Factor 2 vs. Factor 1, this unknown is
grouped with the aromatics, which further confirms the aromatic group
iii. In the capacity factor plot, bromobenzene follows the linear trend of the
aromatic group, but it does not align, in respect to the y-axis, with the
other standards. This could be explained by the fact that the unknown
has a bromo group. The bromo group causes polarizability that the other
aromatics do not have, in addition to having a larger size than the methyl
groups. By taking that into consideration, bromobenzene follows the
c. Undecane
i. In the library search result, all three searches resulted in undecane. This
ii. In addition, the capacity factors from the FID and MS data align with the
iv. In the cluster plot of Factor 2 vs. Factor 1, the undecane grouped with the
alkane compounds.
d. Tridecane
i. All of the 3 library search results in the MS data showed that the
ii. Additionally, the capacity factors from the alkane standards in FID and
alkane standard. This further points in the direction that tridecane is one
of the unknowns. Also, it makes sense that tridecane is after undecane to
iv. From the cluster plot with Factor 2 vs Factor 1, this unknown also
grouped with the alkane groups. Given all the evidence, it ultimately
Additional Questions:
1. From the cluster analysis, there are clearly four different clusters. These clusters
correspond to the alkane, alkene, aromatic, and alcohol groups. The alkanes, alkenes,
and aromatics were the only ones that were group closed together. The alcohol cluster
was loosely together, which may be due to polarizability of the compounds and their
ability to hydrogen bond. Some other factors that affect the cluster analysis are the
carbon number, injection technique used, and the size of the compound. All of these
2. You could run known samples of the compound of interest in the GC and then compare
the retention times to the unknown sample. If they are the same, then it should be the
same compound. The mass spec adds certainty by allowing the data to be compared to
a library with a vast amount of compounds in order to give more certainty in your
results.