Redefining routine GC-MS

Thermo Scientific Exactive GCOrbitrap GC-MS system

The power of the multi-award-winning Orbitrap™ GC-MS technology has so far

allowed research scientists to break new ground and gain a broader and deeper

understanding of their samples through the use of high-resolution, accurate-

mass (HRAM) analysis. The introduction of the Thermo Scientific™ Exactive™

GC Orbitrap™ GC-MS system brings that power into the routine environment

for the first time. This system allows scientists working in fields such as food

safety, environmental, industrial, forensics and anti-doping to revolutionize their

workflows by taking their analytical capability to the next level.

The Exactive GC system is an easy-to-use, dedicated GC-MS that provides

an unprecedented level of highly sensitive, routine-grade performance for both

targeted and non-targeted analysis, along with high confidence quantitation for

the ultimate sample analysis workflow. This is achieved through the superior

resolving power, mass accuracy, linear dynamic range and sensitivity that only

Orbitrap technology can deliver, combined with the intelligent data processing

workflows provided by Thermo Scientific™ TraceFinder™ Software.

The frontier of routine GC-MS

2

“I believe that, in screening applica-tions, one panoramic high-resolution accurate-mass spectrum is worth thousands of transitions.”

Dr. Alexander MakarovDirector of ResearchLife Science Mass SpectrometryThermo Fisher Scientifi c

“GC Orbitrap technology will bring a new level of performance to high resolution GC-MS.”

Prof. Jana HajšlováUniversity of Chemical TechnologyPrague, Czech RepublicFood Safety and Food Authenticity

“The chance to look for unknown substances, that today remain to be discovered, is a real advance in MS.”

Dr. Esteban Abad HolgadoSpanish Council for Scientifi c Research, Barcelona, SpainEnvironmental Analysis

“This is clearly a major step forward.”

Dr. Hans MolRIKILT, NetherlandsNatural Toxins and Pesticides

3

Ultimate performance for targeted screening and quantitationHigh selectivity full-scan analysis brings new possibilities to the routine environment: ease of analytical set-up, almost

unlimited scope, effi cient automatic data processing and retrospective data analysis. The Exactive GC system has the

quantitative power of a GC triple quadrupole MS combined with the full-scan high-resolution, accurate-mass (HRAM)

capability that only Orbitrap GC-MS technology can offer. This combination will change your workfl ows, forever.

Confi dent low-level detection and identifi cation for high effi ciency screening workfl ows The Exactive GC system offers routine full-scan operation, possible at 15k, 30k, or 60k 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 broad-scope screening methods for food safety, environmental, anti-doping and many other applications where confi dent ultra trace-level detection is required in diffi cult matrices.

Impact of resolving power on the mass accuracy of Pyrimethanil at 10 µg/Kg in leek acquired at different resolutions of 15k, 30k, and 60k. A resolution of 60k is required to resolve the Pyrimethanil ion from the matrix interference to achieve a mass accuracy compatible with the regulatory guidelines of <5ppm.

This technology provides an easier, more effi cient, and more comprehensive way of doing GC-based pesticide residue analysis.– Hans Mol

Quantitation capability far beyondthat of other HRAM GC-MS systems Even when using non-targeted full-scan acquisition, the Exactive GC system provides the quantitative capability of a GC triple quadrupole instrument operating in selected reaction monitoring (SRM) mode. Sensitivity (<ppb), quantitative accuracy, precision, and linearity(>6 orders) are excellent, even in complex matrices.This is an unprecedented level of performance inGC-MS, only possible with Orbitrap GC-MS technology.

TraceFinder software uses the Exactive GC system data and combines compound detection, identifi cation and quantitation to enable routine trace pesticide analysis to regulatory requirements. It also allows customizable, automated fl agging for detected compounds along with fl exible reporting tools.

For pesticides, I could safely see very low levels. – Jana Hajšlová

0

100

199.10840C12 H13 N3

-10.04755 ppm

0

100

Rel

ativ

e A

buda

nce 199.10915

C12 H13 N3

-6.29239 ppm

0

80

199.11026C12 H13 N3

-0.69801 ppm199.10570

15k

30k

60k

Mass error = 10.1 ppm

Mass error = 6.3 ppm

Mass error = 0.7 ppm

Matrix Pyrimethanil

199.06m/z

199.08 199.10 199.12 199.14

4

Mass accuracy at the limit of identifi cation (0.5-5 µg/Kg) for 51 pesticides in leek, orange and tomato matrices. The consistent low mass errors provides high confi dence in positive identifi cations.

100 repeat injections of a tomato extract spiked at 10 µg/Kg shows sensitivity is maintained over the 66 hours of continual operation.

TraceFinder software view of leek matrix matched calibration curve of dichlorvos (0.5-500 µg/Kg) including extracted quantifi er and qualifi er ions at 1 µg/Kg. Acquired using 60k resolution at m/z 200.

Instrument detection limit (IDL) of 150 pesticides in mixed vegetable matrix using a GC Orbitrap system (full-scan 60k at m/z 200) and GC-MS/MS system (SRM) with a fast GC separation.*

*Data collected on the Q Exactive GC system. The Exactive GC system provides the same level of performance when operated under the same conditions. Please refer to Exactive GC Specifi cation Sheet (PS10506) and Exactive GC Technical Note (TN10511).

22%

47%

22%

9%

GC Orbitrap GC-MS/MS

16%

49%

33%

2%

<0.5

0.5-1.0

1.0-2.0

2.0-4.0

<0.5

0.5-1.0

1.0-2.0

2.0-4.0

GC Orbitrap vs. GC-MS/MS

2500000

2000000

1500000

1000000

500000

1 11 21 31 41 51 61 71 81 91

Pea

k A

rea

Replicate No.

HCBVinclozolinTrifluralin

RSD% = 3.8

RSD% = 4.6

0

RSD% = 5.3

100 injections

-3

-2

-1

0

1

2

3

1 6 11 16 21 26 31 36 41 46 51

Mas

s A

ccur

acy

at L

OD

(ppm

)

Pesticide No.

LeekOrangeTomato

5

Part-per-trillion level sensitivity of the Exactive GC system in full-scan, with a wide dynamic range and HRAM drives high capacity component detection, even in your most complex samples. Specially designed algorithms perform spectral deconvolution, and generate high-fi delity spectra for each component detected.

Accurate mass deconvolution extracts hundreds of components and provides a comprehensive profi le of a brandy sample. Peak cluster shown has been extracted and can be library searched to identify the compound.

Component spectrum from peak at 7.8 minutes is library searchable and matched to multiple candidates in NIST spectral library.

The list of proposed candidates are fi ltered based on a combination of search index, Kovats retention index and HRF to quickly propose an identity with a high degree of confi dence. In this example, the list of 35 candidates are sorted based on search index and HRF to tentatively identify the compound as benzoic acid, methyl ester.

Refi ned mass spectra are then screened against spectral libraries to generate candidate compound lists based upon thresholded librarymatch scores.

Accurate mass deconvolution extracts both high and trace level components to provide clean mass spectra and a comprehensive profi le of a sample. Shown here are major peaks (1–2) in the TIC and a minor component in green (3).

Full-scan spectra of chlorpyriphos-methyl at 10,000 and 10 pg/µl with fragment assignment using Thermo Scientifi c™ Mass Frontier™ software. Spectral fi delity and sub 1 ppm mass accuracy is maintained across the spectrum at both low and high concentrations.

High-resolution fi ltering (HRF) algorithm uses accurate-mass information to discriminate against unlikely candidates based on elemental composition for every ion in the mass spectrum. This provides a high confi dence identifi cation of components detected.

detect and refi ne generate candidates fi lter and identify

0

100

100

56.06217

78.99440C H4 O2 P

0.67970 ppm

97.10130

119.08553 128.06211142.99265

285.92570C7 H7 O3 N Cl2 P S

0.40317 ppm

285.92541C7 H7 O3 N Cl2 P S

-0.61299 ppm

289.91954

124.98216C2 H6 O2 P S0.76794 ppm

78.99428C H4 O2 P

-0.81884 ppm142.99244

124.98197C2 H6 O2 P S

-0.75960 ppm

10 pg/μl

10,000 pg/μl

50 100 150 200m/z

250 300

289.91889C1

C1

N

O O

O

+

SP

O

O

+S

PO

O

+

PH

11.475

1

3

2

11.975 12.475 12.975

1.50E+009

1.00E+009

5.00E+008

0.00E+000

6

Adjustable scope of analysis TraceFinder software allows the use of multiple library sources for automatic compound identifi cation and these can be both nominal mass or exact mass. These can be existing spectral libraries that have been developed in-house, commercially available libraries such as NIST or Wiley or offi cial Orbitrap GC-MS libraries. The scope of your non-targeted analysis can be easily adjusted; to narrow the scope: a more restricted library or sub-library can be confi gured; to broaden the scope: larger libraries or combinations of libraries can be used.

Automatic compound identifi cation in a non-targeted way was once science fi ction. Today, with the

Exactive GC system and TraceFinder software, it’s a reality. The sensitivity, selectivity and dynamic range

of the Exactive GC system provides an unprecedented level of component coverage in GC-MS, and

TraceFinder software intelligently mines data sets using automated software workfl ows that ultimately identify

components within the sample. Data interpretation is available in minutes, instead of weeks, and an entirely

new host of new possibilities is unleashed within your laboratory.

Intelligent non-targeted screening

7

Bringing GC and Orbitrap technology together

Mass accuracy of hexachloroethane ions <1 ppm over six orders of magnitude (0.1 to 10,000 pg. on column). High quality mass measurements are maintained for both trace and high concentration components.

Extracted ion chromatogram of chlorobenzilate (m/z 251.0025 ±5 ppm mass window) in leek spiked at 10 µg/Kg showing >38 scans/peak (peak width 6 sec). Data acquired in full-scan at 60k FWHM resolving power. Excellent accurate mass (ppm) achieved for each individual scan (every third scan labeled). Average (RMS) mass difference of 0.6 ppm across the peak.

0

0.5

1

1.5

Mas

s A

ccur

acy

at (

ppm

)

m/z 118.90306

m/z 116.90601

m/z 120.90011

m/z 165.87191

m/z 202.83781

0.1 1 10 100 1000 10000Concentration (pg on column)

1 ppm

Time (min)

Rel

ativ

e A

bund

ance

>38 Scans across peakAverage RMS = 0.6 ppm

100

90

80

70

60

50

40

30

20

10

RT: 19.01 - 19.13

019.02 19.04 19.06 19.08 19.10 19.12

0.2

0.8

0.2

0.2

0.3

0.6

0.90.4

0.7

0.60.1

0.30.4

ORBITRAP MASS ANALYZERHigh resolving power up to 60,000 FWHM at m/z 200, sub-ppm mass accuracy with a high acquisition rate, driving unrivaled spectral quality.

C-TRAPCurved linear trap for precise ion injection—delivers excellent in-spectrum dynamic range and ensures outstanding HRAM performance across a wide range of concentrations through automatic gain control (AGC).

BENT FLATAPOLEFor lowest possible noise and maximum robustness.

8

Bringing GC and Orbitrap technology togetherVariable electron voltage (VeV) technology enables lower electron voltage (eV) settings for Electron Ionization (EI). It is a softer EI technique, which promotes higher mass signals and increases sensitivity for compounds prone to extensive fragmentation.

Key benefi ts:• Increased sensitivity—Compounded by

the unrivalled full-scan sensitivity of Orbitrap

• Increased confi dence in identifi cation—VeV promotes molecular ion and diagnostic high mass signals

• Fully automated for optimum performance—Following the simplicity of Orbitrap GC-MS operation, VeV set-up is easy, with fast, fully automated tuning

ChloroprophamC10H12ClNO2

m/z

100

90

80

70

60

50

40

30

20

10

060 80 100 140120 180160 220200

98.99965R=94444C5 H4 Cl

0.43643 ppm

127.01836R=84396C6 H6 N Cl

0.24009 ppm

154.04174R=77272C8 H9 N Cl

-0.43002 ppm

171.00810R=69929

C7 H6 O2 N Cl-0.30864 ppm 213.05506

R=66011C10 H12 O2 N Cl-0.20751 ppm

C1

CH3

CH3NH O

O

Rel

ativ

e A

bund

ance

60k (FWHM at m/z 200) acquisition spectrum of chloropropham.

Epitestosterone shown with standard EI and VeV EI. Using VeV, the molecular ion signal and high mass fragment abundance are greatly increased, improving sensitivity for quantitative analysis and further MS/MS fragmentation experiments.

Thermo Scientifi c™ ExtractaBrite™ ION SOURCE Robust, rugged electron impact (EI) and chemical ionization (CI) performance – proven in routine applications in the Thermo Scientifi c™ ISQ™ and TSQ™ 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.

80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440m/z

0

20

40

60

80

100

Rel

ativ

e A

bund

ance

405.26376R=49507C23H41O2Si2

-0.48512 ppm420.28735R=48307

C24H44O2Si2-0.19416 ppm

169.10426R=77407C9H17OSi

-0.32468 ppm

315.21365R=55807C20H31OSi

-0.68228 ppm

73.04680R=116723

C3H9Si-0.06385 ppm

225.16367R=66407

C17H21

-0.49501 ppm

80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440m/z

0

20

40

60

80

100

Rel

ativ

e A

bund

ance

405.26382R=49607C23H41O2Si2

-0.33452 ppm

420.28748R=48007

C24H44O2Si2-0.09628 ppm

169.10440R=77507C9H17OSi

-0.48742 ppm

315.21375R=55807C20H31OSi

-0.39184 ppm91.05423R=104307

C7H7

-0.03214 ppm

73.04680R=116923

C3H9Si

-0.06385 ppm225.16367R=66407

C17H21

-0.49501 ppm

The operation and software handling is very simple.– Jana Hajšlová

70 eV

12 eV

9

Instant connect injectors

Instant Connect SSLThe Thermo Scientific™ 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 back-flushing.

Instant Connect-PTVThe Thermo Scientific™ 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 back-flushing.

Instant Connect Helium Saver ModuleA 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.

Instant connect detectors

Instant Connect-FIDThe Thermo Scientific™ 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-TCDThe newly-designed micro-volume Thermo Scientific™ 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-ECDThe new Thermo Scientific™ Instant Connect-ECD (Electron Capture Detector) is 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-NPDBuilt 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 Thermo Scientific™ Instant Connect-FPD (Flame Photometric Detector) provides excellent sensitivity and response stability for the most demanding sulphur appliations, as well as phosporous or tin determinations. Its extended operating temperature range and dual wavelength capability further expand its applicability.

Transcend the traditionalStep into modern gas chromatography. Tailor the Thermo Scientific™ TRACE™ 1310 Gas Chromatograph to

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 budget-conscious laboratories to purchase a base-configured GC today, then easily expand their

capabilities to accommodate new applications and throughput demands tomorrow.

10

Fast oven temperature cycling and excellent retention time performance mean that high-precision, 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.

The TRACE 1300 Series GC system quickly reaches near ambient temperatures.

Warm-up Times. From OFF Conditions to Readiness (minutes)

Oven at 50 °C

Injector and Detectors at 250 °C

TRACE 1300 Series GC system

Standard GC system

3.5 10.2

A step ahead in automated samplingA perfect match for the Exactive GC system, the Thermo Scientifi c™ 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 benefi t from improved precision and reproducibility, while your laboratory gains unique advantages from the system’s unattended operations and sample handling fl exibility.

• Automate basic sample and standards preparation procedures such as dilution, internal standard addition, and derivatization.

• High precision 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-fl y”.

Exceptional retention time stability 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-suffi cient, fully-featured devices, deliver strictly controlled pressure or fl ow to columns and detectors. Setting constant or ramped pressures and fl ows 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.

Retention time stability on 10 consecutive runs of hydrocarbon mix. Retention time standard deviation is always ≤1/1000 minute.

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.

Hydrocarbon Mean RT Min. Std. Dev. Min. Hydrocarbon Mean RT Min. Std. Dev. Min.

C12 4.6200 0.0003 C28 12.4725 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

C24 10.9997 0.0004 C40 15.9063 0.0006

C26 11.7629 0.0005

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

11

Find out more at thermofisher.com/ExactiveGC

©2016, 2017 Thermo Fisher Scientific Inc. All rights reserved. All other trademarks are the property of Thermo Fisher Scientific and its subsidiaries. This information is presented as an example of the capabilities of Thermo Fisher Scientific products. It is not intended to encourage use of these products in any manners that might infringe the intellectual property rights of others. Specifications, terms and pricing are subject to change. Not all products are available in all countries. Please consult your local sales representative for details. BR10505-EN 0517M

Thermo Scientific chromatography columns and consumablesGet the most out of the 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 systems

• Vials guaranteed for Thermo Scientific autosampler systems

• Thermo Scientific™ GFM Pro Gas Flowmeter and Thermo Scientific™ GLD Pro Gas Leak Detector for system installation and maintenance

• Derivatization reagents and derivatization-grade solvents

Learn more: thermofisher.com/chromexpert