1. technology and computing

Thermo Scientific Q Exactive GC
Orbitrap GC-MS/MS System
A new chapter
in GC-MS
Unprecedented Depth in
GC-MS Analysis
The Thermo Scientific™ Q Exactive™ GC Orbitrap GC-MS/MS system has finally arrived. For years,
scientists have demanded this highly anticipated, high-resolution, accurate-mass (HR/AM) system in
fields ranging from metabolomics to food safety, industrial, clinical, and pharmaceutical analysis. These
scientists understand the power that only Thermo Scientific™ Orbitrap™ technology can bring to the
detailed characterization of their most challenging samples.
Until now, GC-MS technology has been limited in its ability to collect
comprehensive qualitative and quantitative sample information with
high levels of selectivity, sensitivity and confidence; especially in highly
complex samples.
Today, the Q Exactive GC system makes this comprehensive analysis
a reality. It is an easy-to-use, dedicated benchtop GC-MS system that
“The introduction of the Q Exactive GC
system is a game changer in this space.”
“This is clearly a major step forward.”
Dr. Hans Mol
Prof. Joshua Coon
RIKILT, Netherlands
Department of Chemistry
Natural Toxins and Pesticides
University of Wisconsin, USA
“GC Orbitrap technology significantly
expands the firepower of GC-MS, which
will spark an acceleration in discovery for
small molecule analysis across multiple
applications.”
Dr. Alexander Makarov
Proteomics and Metabolomics
Director of Research
Life Science Mass Spectrometry
Thermo Fisher Scientific
provides the highest confidence in compound discovery, identification,
and quantitation for a comprehensive understanding of your samples.
This unmatched performance is achieved through the superior
resolving power, mass accuracy, and sensitivity that only Orbitrap
technology can deliver.
The capabilities of the Q Exactive GC system create a paradigm shift
for analysis of GC-amenable compounds and signal the start of an
exciting new chapter in GC-MS…
“GC Orbitrap technology will bring a new
level of performance to high resolution
GC-MS.”
“This is the technology platform I have been
waiting for since I started in metabolomics.”
Prof. Jana Hajšlová
Glasgow Polyomics
University of Chemical Technology
University of Glasgow, UK
Prague, Czech Republic
Metabolomics
Dr. Karl Burgess
Food Safety and Food Authenticity
2
3
the ultimate profiling
Superior Compound Discovery and Identification
tool
The ability to predict elemental formulae of each EI fragment
is hugely powerful for metabolite identification.
– Karl Burgess
The Q Exactive Orbitrap GC-MS/MS system provides you with the power to discover features within a sample that went unnoticed with
previous GC-MS technology. This unrivalled combination of high-resolution gas chromatography separations and highly sensitive HR/AM
acquisitions and intelligent identification software will help unlock answers to questions about the very nature of each sample you inject.
Highly resolved components for chemometric
analysis and compound identification
In addition to the highest quality raw data, the Q Exactive
GC system uses newly developed specialist deconvolution
software tools to automatically detect components within
your sample and generate clean spectra for further data
processing steps.
73.01070
100
95
90
85
80
75
70
105.99064
65
180.00956
60
55
169.93470
50
45
40
149.04536
35
30
25
20
115.05767
15
10
78.96710
63.94372
131.05261 142.99847
5
0
50
60
70
80
90
100
110
120
130
69.06994
100
m/z
140
150
160
170
180
190
200
210
95
90
85
80
75
70
65
60
55
50
45
40
35
129.03696
30
25
20
15
10
58.99523
5
0
50
85.01073
60
70
80
90
116.98287
99.02645
100
110
120
135.94709
146.02192
178.04181
197.98722
153.03693
130
m/z
140
150
160
170
180
212.00284
190
200
210
190
200
210
105.99065
100
95
180.00957
90
85
169.93473
80
Powerful software for intelligent
identification
The Q Exactive GC system uses vast, readily
available nominal mass electron ionization (EI)
libraries (such as NIST and Wiley) to generate
candidate compounds. Hits are verified using
intelligent exact mass interpretation
of the fragmented mass spectrum acquired.
Customized HR/AM libraries can also be used
Analyzing whiskey and
pesticide samples, to my
surprise, many compounds
where automatically identified.
– Jana Hajšlová
High quality deconvolution of spectra from a Scotch whiskey sample during an authenticity study.
Automatic identification of unknown peaks was performed using intelligent identification software.
75
70
65
60
55
50
45
i
40
35
30
25
20
73.01072
15
115.05767
63.94372
10
142.99848
127.88781
5
0
d
e
n
60
70
80
90
100
110
120
130
m/z
140
150
160
170
180
Co-eluting compounds are deconvoluted to obtain clean mass spectra
Principal component analysis (PCA) generated using Thermo Scientific™
SIEVE™ software during a study of the metabolic consequences of
perturbation to the pentose phosphate pathway in Leishmania mexicana
using the Q Exactive GC system: labelled glucose tracking metabolism in wild
type (WT) and transgenic mutant (TKT).
The Q Exactive GC brings highly
resolved data that allows for
advanced deconvolution providing
high quality inputs for downstream
contextualization software.
– Karl Burgess
Full scan acquisition (60,000 resolution at m/z 200) of a food packaging sample from an
extractables and leachables study. A single, unidentified component is visible within the complex
matrix background.
4
i
f
y
This technology will greatly facilitate the
identification of unknown compounds.
– Joshua Coon
i
s
c
o
v
e
214.08533
100
80
EI
60
173.04620
40
141.00049
77.03861
20
68.02437
0
Relative Abundance
High capacity component detection
Part-per-trillion level sensitivity of the Q Exactive GC system in full scan with a wide dynamic
range and HR/AM drives high capacity component detection, even in your most complex
samples.
d
t
95.91574
50
50
60
70
96.05561
83.06037
80
90
104.00104
110.04614
100
110
132.03233
119.03710
120
130
216.08235
140
170.02699
158.02283
145.01498
175.04320
178.10860
160.01980
150
160
170
180
190
200
210
220
138.07743
100
80
CI
60
174.05407
40
176.05108
20
194.14000
156.02425
0
50
60
70
80
90
100
N
100
80
NH2
+
70
0.44 ppm
60
CI MS/MS
130
N
160
172.03835
C 5 H 7 N 5 Cl
N
NH
NH
N
20
61.97932
C H N Cl
10
50
60
71.06038
79.00574
C 3 H 7 N2
C H 4 N 2 Cl
70
80
94.03996
C 4 H 4 N3
+
90
100
110
120
130
140
NH
160
+
NH2
N
Cl
N
N
NH
NH
0.56 ppm
214.08527
C 8 H 13 N 5 Cl
158.02276
C 4 H 5 N 5 Cl
150
220
NH2
N
0.25 ppm
145.01495
C 3 H 4 N 5 Cl
136.06178
C 5 H 6 N5
104.00099
C 2 H 3 N 3 Cl
216.08239
210
N
N
NH
214.08528
202.08529
200
NH2
N
Cl
NH
190
N
N
+
+
NH2
N
Cl
0.18 ppm
180
0.58 ppm Cl
0.14 ppm
30
170
138.07741
C5 H 8 N 5
40
0
150
+
NH2 0.07 ppm
N
NH
140
110.04614
C3 H 4 N 5
68.02435
C 2 H2 N 3
50
N
120
NH2
N
+
N
90
110
170
180
190
200
210
220
m/z
EI, PCI, and PCI – MS/MS spectra (60,000 resolution at m/z 200) of terbuthylazine with fragment
structure assignment using Thermo Scientific™ Mass Frontier™ spectral interpretation software.
High confidence confirmation
For further information and/or confirmations of compounds, positive
chemical ionization (PCI) can be used to yield molecular ions. These
ions can be measured directly in the Orbitrap or after fragmentation
in the HCD for further HR/AM investigation into the compound
structure.
r
5
the ultimate screening
Powerful, broad-scope sample screening and quantitation
tool
Analyzing compounds present at low concentrations, quantitatively, with high selectivity using full scan acquisition has been out of reach for
Thermo Scientific™ TraceFinder™ software uses Q Exactive GC system data and combines compound
detection, identification, and quantitation to enable high efficiency screening. It also allows
customizable, automated flagging for detected peaks along with highly flexible reporting tools.
GC-MS users for too long. Many leading laboratories in various fields require simultaneous targeted and untargeted sample screening, but
This technology provides an easier, more
efficient, and more comprehensive way of
doing GC-based pesticide residue analysis.
– Hans Mol
that need went unmet until now. Today, the Q Exactive GC system has the quantitative power of a GC triple quadrupole MS combined with
the high precision, full scan high resolution/accurate mass capability that only Orbitrap technology can offer. This combination will change
your workflows, forever.
1-14 injection number
20.0
1
14
18.0
16.0
13
mass difference [ppm]
14.0
12.0
10.0
2
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
12
8.0
6.0
Bifenthrin
Chlorpyrifos-ethyl
Chlorthal-dimethyl
3
Clomazone
2-phenylphenol
Acetochlor
Benalaxyl
4
BHC, Alpha
Methacrifos
Metribuzin
Nitrothal-isopropyl
11
4.0
Oxadiazon
5
Pentanochlor
Permethrin
2.0
Phosalone
0.0
120k
0.0
0.5
0.2
chlorpropham
Procymidone
Iprodione
60k
0.5
0.0
0.4
30k
0.9
0.7
3.1
15k
18.4
8.6
4.9
10
Relative Abundance
i
9
40
20
Relative Abundance
Relative Abundance
127.012
127.014
127.016
127.018
127.020
127.022
m/z
127.024
127.026
127.028
127.02164
127.01821
80
40
127.030
127.032
127.034
Mass difference = 0.9 ppm
30K
60
20
127.010
127.012
127.014
127.016
127.018
127.020
127.022
m/z
127.024
127.026
127.028
127.02117
127.01826
100
60
127.030
127.032
127.034
Mass difference = 0.5 ppm
60K
80
40
20
0
127.008
Relative Abundance
127.010
100
0
127.008
6
Mass difference = 18.4 ppm
100
80
60
40
20
0
127.008
127.010
127.012
120K
127.014
127.016
Chlorpropham
127.018
127.020
127.022
m/z
127.024
127.026
127.028
127.030
127.032
127.034
e
127.012
127.014
127.016
e
127.018
n
t
i
f
y
Confident low-level detection and identification for
high efficiency screening workflows
The Q Exactive GC system offers routine operation, possible at
60k–120k resolution (at m/z 200) with sub-1 ppm mass accuracy
and full scan sensitivity down to part-per-trillion concentrations. This
capability drives truly powerful screening methods for food safety,
environmental, anti-doping, and many other applications where ultra
trace-level detection is required in difficult matrices.
Matrix
127.02118
127.020
127.022
m/z
127.024
127.026
t
127.028
127.030
127.032
For pesticides, I could safely see
very low levels.
– Jana Hajšlová
127.034
e
u
a
n
t
i
f
y
Mass accuracy across n=14 repeat injections of a baby food sample spiked
with several pesticides at 5 ng/g.
127.02261
127.010
7
Mass difference = 0 ppm
127.01833
q
Tecnazene
8
d
15K
60
0
127.008
d
127.02067
80
Propanil
Quinomethionate
Effect of resolution (specified @ m/z 200) on mass accuracy for pesticides in leek
samples at 10 ng/g (above). Acquisition at 15k yield false negative results based
upon identification criteria. Chlorphropham example XIC, below, shows resolution
values of 60k and 120k, providing interference-free, confident detection with
excellent mass accuracy.
100
Pirimiphos-ethyl
6
c
t
Quantitation capability beyond
that of other benchtop HR/AM
GC-MS systems
Using full scan acquisition, the Q Exactive GC
system provides the quantitative capability of
a GC triple quadrupole instrument operating
in selected reaction monitoring (SRM) mode.
Sensitivity,quantitative accuracy, precision,
and linearity are excellent, even in complex
matrices.
The wide dynamic range of
the system, along with its
high sensitivity, will bolster
all quantitative experiments
dramatically.
– Joshua Coon
Wheat matrix calibration curve of chlorpropham (0.5 ppb–50 ppb) including extracted quantifier and
qualifier ions at 0.5 ppb. Acquired using 60k resolution at m/z 200.
Q Exactive
GC System
9%
IDL ng/g
<0.5
22%
TSQ 8000 Evo
GC-MS/MS
<0.5
22%
0.5-1.0
0.5-1.0
1.0-2.0
1.0-2.0
2.0-4.0
47%
2%
IDL ng/g
2.0-4.0
16%
33%
49%
Instrument detection limit (IDL) of 150 pesticides in mixed vegetable matrix using the Q Exactive GC
system (full scan 60k at m/z 200) and Thermo Scientific TSQ™ 8000 Evo GC-MS/MS system (SRM) with
a fast GC separation.
7
bringing GC
Hexachlorobenzene ions
m/z 248.84076 m/z 176.90601 m/z 141.93716
mass error (ppm)
mass error (ppm) mass error (ppm)
Concentration ng/ml
m/z 283.80962
mass error (ppm)
0.2
0.5
0.2
0.2
0.2
1
0.8
0.4
0.2
0.3
2.5
0.7
0.4
0.0
0.3
10
0.8
0.7
0.1
0.4
50
0.8
0.8
0.1
0.5
1000
1.0
1.0
0.3
0.7
5000
0.8
0.8
0.2
0.5
250000
0.8
0.5
0.0
0.4
Average mass error (ppm)
0.8
0.6
0.1
0.4
and Orbitrap technology together
High performance, high productivity design
BENT
FLATAPOLE
For lowest possible
noise and maximum
robustness
ADVANCED
QUADRUPOLE
TECHNOLOGY (AQT)
High transmission of selected
masses for low-level detection
and quantitation of lowabundance compounds
in highly complex
matrices
Thermo Scientific™
ExtractaBrite™ ION SOURCE
Robust, rugged electron impact (EI) and
chemical ionization (CI) performance – proven
in routine applications in the Thermo Scientific™
ISQ™ and TSQ 8000 series GC-MS systems.
Fully removable without breaking vacuum for
maintenance or switching to chemical ionization
(CI). Also exchangeable for a unique source
plug, making GC columns easily exchanged,
without venting the MS system
C-TRAP
Curved linear trap for precise
ion injection—delivers excellent
in-spectrum dynamic range and
ensures outstanding HR/AM
performance across a wide range of
concentrations through automatic
gain control (AGC)
ORBITRAP
MASS ANALYZER
Incredible resolving power up
to 120,000 FWHM at m/z 200,
sub-ppm mass accuracy with
a high acquisition rate, driving
unrivaled spectral quality
The operation and software handling is very simple.
– Jana Hajšlová
p,p '-DDT
C H Cl
14
90
9
5
0.06 ppm
165.06989
R=140457
C 13 H 9
70
60
50
40
20
10
90
0.6
80
239.00168
R=120013
C13 H 937Cl2
170
180
190
200
210
m/z
220
7.69
262.85657
7.70
262.85651
0.3
70
65
60
0.3
55
7.69
262.85651
7.70
262.85654
50
0.5
45
0.5
40
30
20
230
240
250
260
270
7.70
262.85657
0.6
25
15
0.6
7.68
262.85654
35
5
160
0.3
7.69
262.85651
75
10
150
7.69
262.85651
7.69
262.85654
95
0 ppm
199.03090 0.06 ppm
0 ppm
176.06205 R=126265
C H Cl 212.03871
R=134582 13 8
R=119900
C14 H8
C14 H 9 Cl
30
8
0.3
R = 59097
0.5
100
85
80
0
0.2 ppm
235.00762
R=118356
C13 H9 Cl2
Relative Abundance
100
Relative Abundance
HCD
COLLISION CELL
Higher-energy collisional
dissociation for MS/MS
characterization of ions—used
in combination with chemical
ionization to help elucidate
chemical structures
0.6
7.68
262.85657
0.7
7.68
262.85660
7.70
262.85657
7.68
262.85660
0.7
7.71
262.85660
0
7.675
7.680
7.685
7.690
Time (min)
7.695
7.700
7.705
0.5
7.71
262.85654
Fastest route to powerful
data
With the Q Exactive GC system it is
easy to obtain powerful results. The
instrument control page provides
clear instrument status information,
leak check is automated, and mass
spectrometer tuning and calibration
takes less than a minute.
7.710
9
Transcend the traditional
step into modern gas chromatography
Warm-up Times. From OFF Conditions to Readiness (minutes)
Tailor the Thermo Scientific TRACE 1310 Gas Chromatograph to
Oven at 50 °C
Injector and Detectors at 250 °C
™
™
TRACE 1300 Series GC
Standard GC
3.5
10.2
your needs with its proprietary user-exchangeable Instant Connect
injector and detector modules. Swapping modules is easy to do
by removing and replacing three screws, accessible from the top
of the GC. The entire process takes less than five minutes without
requiring specialized service assistance. This modularity enables
Fast oven temperature cycling and excellent retention time
performance mean that high-precison, high-productivity
data sets can be realized. This type of data is especially
important to facilitate statistics in larger batches, e.g., in
“-omics”-type studies with many biological or technical
replicates.
budget-conscious laboratories to purchase a base-configured GC
today, then easily expand their capabilities to accommodate new
applications and throughput demands tomorrow.
Instant Connect Detectors
Instant Connect-FID
The Instant Connect-FID (Flame Ionization Detector) offers the highest
sensitivity and a wide dynamic range with rapid acquisition speed, making it
ideal for extremely fast GC applications.
Instant Connect Injectors
Instant Connect SSL
The Instant Connect SSL (Split/Splitless) injector features an optimized thermal
profile developed to avoid sample discrimination in split and splitless mode,
allowing the broadest range of analytes to be accurately injected. Its cool
injector head guarantees minimum thermal stress to the septum, therefore
reducing bleed and extending septa lifetime. Also available with concurrent
backflushing.
Instant Connect—PTV
The Instant Connect PTV (Programmed Temperature Vaporizing) injector
combines the “discrimination-free” performance of a cold injector with
the robustness of a vaporizing injector. Merging fast heating and cooling
performance with the inertness of the injector chamber and large sample
capacity, this injector is the ideal choice for trace analysis in dirty matrices and
for thermally labile compounds. Also available with concurrent backflushing.
Instant Connect Helium Saver Module
A unique solution to a difficult problem, this proprietary split/splitless injector
module greatly reduces helium consumption, by using helium only to supply
carrier gas flow to the capillary column, while using nitrogen for all other
injection processes, including the septum purge, split, and sample vaporization.
10
Instant Connect-TCD
The newly-designed micro-volume Instant Connect-TCD (Thermal
Conductivity Detector) is used in a wide variety of capillary and packed
column applications. Due to its exceptional thermal stability and fast
response, this non-destructive detector provides exceptional sensitivity over
the widest range of applications.
Instant Connect-ECD
The new Instant Connect-ECD (Electron Capture Detector) is excellently
optimized for trace analysis in challenging samples. Its miniaturized cell,
equipped with a purged, removable anode, has been designed to guarantee
the utmost sensitivity while maximizing robustness towards the matrix effect.
Instant Connect-NPD
Built upon the proven sensitivity of the Thermo Scientific Nitrogen
Phosphorous Detectors (NPD), the new Instant Connect-NPD brings
exceptional flexibility to the determination of specific components with the
adoption of multiple dedicated ion sources.
Instant Connect-FPD
The Instant Connect-FPD (Flame Photometric Detector) provides excellent
sensitivity and response stability for the most demanding sulphur
applications, as well as phosporous or tin determinations. Its extended
operating temperature range and dual wavelength capability further expand
its applicability.
The TRACE 1300 Series GC quickly reaches near-ambient temperatures.
Exceptional Retention Time Stability
Hydrocarbon
Mean RT Min.
Std. Dev. Min.
Hydrocarbon
Mean RT Min.
C12
4.6200
0.0003
C28
12.4725
Std. Dev. Min.
0.0005
C14
6.0192
0.0004
C30
13.1348
0.0006
C16
7.2268
0.0005
C32
13.7557
0.0006
C18
8.3051
0.0005
C34
14.3395
0.0007
C20
9.2825
0.0006
C36
14.8908
0.0005
C22
10.1767
0.0006
C38
15.4118
0.0007
C40
15.9063
0.0006
C24
10.9997
0.0004
C26
11.7629
0.0005
Retention time stability on 10 consecutive runs of hydrocarbon mix. Retention time standard
deviation is always ≤1/1000 minute.
A step ahead in automated sampling
A perfect match for the Q Exactive GC system, the Thermo Scientific™ TriPlus™ RSH
autosampler utilizes robotic sample handling to expand automated capabilities beyond liquid,
headspace, and solid-phase microextraction (SPME) injections to advanced sample handling
cycles. Your results benefit from improved precision and reproducibility, while your laboratory
gains unique advantages from the system’s unattended operations and sample handling
flexibility.
• Automate basic sample and standards preparation procedures such as dilution,
internal standard addition, and derivatization.
• High precison injection from low volumes to maximize your analysis opportunities with
your most precious samples
• Automated toll exchange to switch between different syringes and techniques
“on-the-fly”
Outstanding retention time stability is achieved, even in the most
complex GC and GC-MS applications, through the use of innovative
and unique IEC (integrated electronic control) modules. This stability
guarantees industry-leading 0.001 psi control through the entire working
range. These miniaturized gas controls, integrated within every injector
or detector module for compact, self-sufficient fully-featured devices,
deliver strictly controlled pressure or flow to columns and detectors.
Setting constant or ramped pressures and flows is easy through the
software or the local user interface, while the electronic control
maintains the stability during every run for exceptional retention time,
accuracy, and precision. To further enhance analytical performance, the
IEC module also supports the automated leak check of the
injector and column installed and column evaluation procedures.
1 µL splitless
injection
40 ppm C20 in
toluene
Volume in vial (μL)
Peak area
50
81244277
40
80268993
30
82088809
20
82095395
10
84436788
5
84312030
RSD%
2.0
The TriPlus RSH autosampler provides excellent repeatability with
microsamples, down to 5 µL in a vial. This feature is particularly
interesting for trace analysis, radioactive samples, or samples
requiring expensive internal standards.
11
THERMO SCIENTIFIC
CHROMATOGRAPHY
COLUMNS AND
CONSUMABLES
Get the most out of the Q Exactive GC system by pairing it with advanced, high-performance
Thermo Scientific products. Our wide range of consumables and accessories offer customers
applications-focused solutions in the environmental, food safety, toxicology, clinical, petrochemical,
pharmaceutical and general analytical industries.
• Thermo Scientific™ TraceGOLD™ columns – low bleed, high reproducibility
• Consumables tested and certified on the Thermo Scientific TRACE 1300 Series GC
• Vials guaranteed for Thermo Scientific autosampler systems
• GFM Pro Gas Flowmeter and GLD Pro Gas Leak Detector for system installation and maintenance
• Derivatization reagents and Derivatization grade solvents
Learn more: thermoscientific.com/ChromExpert
thermoscientific.com/QExactiveGC
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Thermo Fisher Scientific,
Austin, TX USA is
ISO 9001:2008 Certified.
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