A new chapter in GC-MS. Thermo Scientific Q Exactive GC Orbitrap GC-MS system

A new chapter in GC-MS Thermo Scientific Q Exactive GC Orbitrap GC-MS system

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, highresolution, accurate-mass (HRAM) 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. 2 Today, the Q Exactive GC system makes this comprehensive analysis a reality. It is an easy-to-use, dedicated benchtop GC-MS system that 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 significantly expands the firepower of GC-MS, which will spark an acceleration in discovery for small molecule analysis across multiple applications. Dr. Alexander Makarov Director of Research Life Science Mass Spectrometry Thermo Fisher Scientific

This is clearly a major step forward. Dr. Hans Mol RIKILT, etherlands atural Toxins and Pesticides GC Orbitrap technology will bring a new level of performance to high resolution GC-MS. Prof. Jana Hajšlová University of Chemical Technology Prague, Czech Republic Food Safety and Food Authenticity The introduction of the Q Exactive GC system is a game changer in this space. Prof. Joshua Coon Department of Chemistry University of Wisconsin, USA Proteomics and Metabolomics This is the technology platform I have been waiting for since I started in metabolomics. Dr. Karl Burgess Glasgow Polyomics University of Glasgow, UK Metabolomics 3

The ultimate profiling tool Superior compound discovery and identification: 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 HRAM acquisitions and intelligent identification software will help unlock answers to questions about the very nature of each sample you inject. High capacity component detection Part-per-trillion level sensitivity of the Q Exactive GC system in fullscan with a wide dynamic range and HRAM drives high capacity component detection, even in your most complex samples. Full-scan acquisition (6, resolution at 2) of a food packaging sample from an extractables and leachables study. A single, unidentified component is visible within the complex matrix background. 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 HRAM investigation into the compound structure. This technology will greatly facilitate the identification of unknown compounds. Joshua Coon Relative Abundance 1 8 6 4 2 1 8 6 4 2 1 9 8 7 6 5 4 3 2 1.44 ppm 68.2435 C 2 H 2 3 EI 5 6 7 8 9 1 11 12 13 14 15 16 17 18 19 2 21 22 CI CI MS/MS H.18 ppm.7 ppm EI, PCI, and PCI MS/MS spectra (6, resolution at 2) of terbuthylazine with fragment structure assignment using Thermo Scientific Mass Frontier spectral interpretation software..14 ppm.25 ppm 158.2276 C 4 H 5 5 Cl 173.462.58 ppm 214.8533 141.49 216.8235 77.3861 14.14 132.3233 17.2699 175.432 158.2283 68.2437 83.637 96.5561 11.4614 119.371 145.1498 16.198 178.186 138.7743 5 6 7 8 9 1 11 12 13 14 15 16 17 18 19 2 21 22 61.97932 C H Cl H 2 + 71.638 C 3 H 7 2 79.574 C H 4 2 Cl 94.3996 C 4 H 4 3 + 14.99 C 2 H 3 3 Cl 11.4614 C 3 H 4 5 H 2 H H + H 2 136.6178 C 5 H 6 5 138.7741 C 5 H 8 5 156.2425 174.547 176.518 194.14 214.8528 22.8529 216.8239 5 6 7 8 9 1 11 12 13 14 15 16 17 18 19 2 21 22 Cl H 145.1495 C 3 H 4 5 Cl + H 2 H Cl + H H 2 172.3835 C 5 H 7 5 Cl Cl + H H 2 Cl H.56 ppm 214.8527 C 8 H 13 5 Cl + H 2 4

1 95 9 85 8 75 7 65 6 55 5 45 4 35 3 25 2 15 1 5 5 6 7 8 9 1 11 12 13 14 15 16 17 18 19 2 21 69.6994 1 95 9 85 8 75 7 65 6 55 5 45 4 35 3 25 2 15 1 135.9479 58.99523 85.173 146.2192 178.4181 5 99.2645 116.98287 197.98722 212.284 153.3693 5 6 7 8 9 1 11 12 13 14 15 16 17 18 19 2 21 1 95 9 85 8 75 7 65 6 55 5 45 4 35 3 25 2 63.94372 73.17 78.9671 15.9964 15.9965 115.5767 73.172 115.5767 131.5261 129.3696 142.99847 149.4536 169.9347 169.93473 18.956 18.957 15 63.94372 1 142.99848 127.88781 5 95.91574 5 6 7 8 9 1 11 12 13 14 15 16 17 18 19 2 21 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. PC 2 (15.5%) 3 12 Year Whisky 2 1-1 -2-3 -8-6 -4-2 2263 2264 2265 PC 1 (62.7%) 18 Year Whisky o Age Statement Whisky 2 4 Principle component analysis (PCA) generated using Thermo Scientific Compound Discoverer 2. software from a study profiling single malt whiskies of different age declaration using the Q Exactive GC system. Co-eluting compounds are deconvoluted to obtain clean mass spectra The Q Exactive GC brings highly resolved data that allows for advanced deconvolution providing high quality inputs for downstream contextualization software. And the ability to predict elemental formulae of each EI fragment is hugely powerful for metabolite identification. Karl Burgess Powerful software for intelligent identification The Q Exactive GC system uses vast, readily available nominal mass electron ionization (EI) libraries (such as IST and Wiley) to generate candidate compounds. Hits can be verified automatically using Kovats retention indices and intelligent exact mass interpretation of the fragmented mass spectrum acquired. Customized HRAM 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. 5

The ultimate screening tool Analyzing compounds present at low concentrations, quantitatively, with high selectivity using full-scan acquisition has been out of reach for GC-MS users for too long. Many leading laboratories in various fields require simultaneous targeted and untargeted sample screening, but 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. Confident low-level detection and identification for high efficiency screening workflows The Q Exactive GC system offers routine operation, possible at 6k 12k resolution (at 2) 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. For pesticides, I could safely see very low levels. Jana Hajšlová Relative Abundance Relative Abundance Relative Abundance Relative Abundance 127.267 Mass difference = 18.4 ppm 1 8 15k 6 4 2 127.8 127.1 127.12 127.14 127.16 127.18 127.2 127.22 127.24 127.26 127.28 127.3 127.32 127.34 127.1821 127.2164 1 Mass difference =.9 ppm 8 3k 6 4 2 127.8 127.1 127.12 127.14 127.16 127.18 127.2 127.22 127.24 127.26 127.28 127.3 127.32 127.34 127.1826 127.2117 Mass difference =.5 ppm 1 6k 8 6 4 2 127.8 127.1 127.12 127.14 127.16 127.18 127.2 127.22 127.24 127.26 127.28 127.3 127.32 127.34 1 8 6 127.1833 12k Chlorpropham 127.2118 Matrix Mass difference = ppm 4 127.2261 2 127.8 127.1 127.12 127.14 127.16 127.18 127.2 127.22 127.24 127.26 127.28 127.3 127.32 127.34 Acquisition at 15k yield false negative results based upon identification criteria. Chlorphropham example XIC shows resolution values of 6k and 12k, providing interference-free, confident detection with excellent mass accuracy. Quantitation capability beyond that of other benchtop HRAM 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 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. 6

2. 1-14 injection number 1 mass difference [ppm] 18. 16. 14. 12. 1. 8. 6. 4. 12 11 13 14.9.8.7.6.5.4.3.2.1 2 3 4 5 Bifenthrin Chlorpyrifos-ethyl Chlorthal-dimethyl Clomazone 2-phenylphenol Acetochlor Benalaxyl BHC, Alpha Methacrifos Metribuzin itrothal-isopropyl Oxadiazon Pentanochlor Permethrin 2. Phosalone. 12k 6k 3k 15k chlorpropham..5.9 18.4 Procymidone.5..7 8.6 1 6 Pirimiphos-ethyl Propanil Quinomethionate Iprodione.2.4 3.1 4.9 9 7 Tecnazene Effect of resolution (specified @ 2) on mass accuracy for pesticides in leek samples at 1 ng/g. 8 Mass accuracy across n=14 repeat injections of a baby food sample spiked with several pesticides at 5 ng/g. Q Exactive GC system IDL ng/g <.5.5-1. 22% 9% 22% TSQ 8 Evo GC-MS/MS system IDL ng/g <.5.5-1. 33% 2% 16% 1.-2. 1.-2. 2.-4. 47% 2.-4. 49% Wheat matrix calibration curve of chlorpropham (.5 ppb 5 ppb) including extracted quantifier and qualifier ions at.5 ppb. Acquired using 6k resolution at 2. Instrument detection limit (IDL) of 15 pesticides in mixed vegetable matrix using the Q Exactive GC system (full-scan 6k at 2) and Thermo Scientific TSQ 8 Evo GC-MS/MS system (SRM) with a fast GC separation. This technology provides an easier, more efficient, and more comprehensive way of doing GC-based pesticide residue analysis. Hans Mol 7

Bringing GC and Orbitrap technology together ADVACED QUADRUPOLE TECHOLOGY (AQT) High transmission of selected masses for low-level detection and quantitation of low-abundance compounds in highly complex matrices. C-TRAP Curved 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). BET FLATAPOLE For lowest possible noise and maximum robustness. ORBITRAP MASS AALYZER Mass range between 3 3 Da with incredible resolving power up to 12, FWHM at 2, sub-ppm mass accuracy with a high acquisition rate, driving unrivaled spectral quality. HCD COLLISIO CELL Higher-energy collisional dissociation for MS/MS characterization of ions used in combination with chemical ionization to help elucidate chemical structures. Relative Abundance 1 9 8 7 6.2 ppm 235.762 R=118356 C13H9CI2 p,p'-ddt C14H9CI5.6 ppm 165.6989 R=14457 C13H9 5 4 3 2 1 ppm 176.625 R=134582 C14H8 239.168 R=1213 C13H937CI2 ppm 199.39.6 ppm R=126265 212.3871 C13H8CI R=1199 C14H9CI 15 16 17 18 19 2 21 22 23 24 25 26 27 Full-scan spectrum of p,p'-ddt acquired at 12, resolution (@ 2). The operation and software handling is very simple. Jana Hajšlová 8 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.

Relative Abundance 7 ev 1 8 6 4 2 12 ev 8 6 4 2 Relative Abundance1 73.468 R=116923 C 3 H 9 Si -.6385 ppm 91.5423 R=1437 C 7 H 7 -.3214 ppm 8 1 12 14 16 18 2 22 24 26 28 3 32 34 36 38 4 42 44 45.26376 R=4957 C 23 H 41 O 2 Si 2 -.48512 ppm 42.28735 R=4837 C 24 H 44 O 2 Si 2 -.19416 ppm 73.468 R=116723 C 3 H 9 Si -.6385 ppm 169.144 R=7757 C 9 H 17 OSi -.48742 ppm 169.1426 R=7747 C 9 H 17 OSi -.32468 ppm 225.16367 R=6647 C 17 H 21 -.4951 ppm 225.16367 R=6647 C 17 H 21 -.4951 ppm 315.21375 R=5587 C 2 H 31 OSi -.39184 ppm 315.21365 R=5587 C 2 H 31 OSi -.68228 ppm 45.26382 R=4967 C 23 H 41 O 2 Si 2 -.33452 ppm 42.28748 R=487 C 24 H 44 O 2 Si 2 -.9628 ppm 8 1 12 14 16 18 2 22 24 26 28 3 32 34 36 38 4 42 44 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. Variable 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 benefits: Increased sensitivity Compounded by the unrivalled full-scan sensitivity of Orbitrap Increased confidence in identification 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 Thermo Scientific ExtractaBrite IO SOURCE Robust, rugged electron impact (EI) and chemical ionization (CI) performance proven in routine applications in the Thermo Scientific 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. Direct probes are used without requiring a break in the vacuum, and they enable the performance of MS and MS/MS experiments on solids and liquids/solutions in real-time while effortlessly switching between electron ionization (EI) and chemical ionization (CI). Direct Insertion Probe (DIP) Slower volatilization with heated capillary tube for solid samples. The DIP can be utilized for rapid analysis of solids or trace components in solid matrices such as organic synthesis products, forensic samples, tissue, etc. Direct Exposure Probe (DEP) Rapid heating filament for liquids or solutions. The DEP is ideal for rapid molecular weight confirmation of solids dissolved or suspended in a suitable solvent. 9

Transcend the traditional Step into modern gas chromatography. Tailor the Thermo Scientific TRACE 131 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. Instant connect injectors Instant Connect SSL The 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 backflushing. Instant Connect-PTV The Thermo Scientific Instant Connect PTV (Programmed Temperature Vaporizing) injector combines the discriminationfree 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. Instant connect detectors Instant Connect-FID The 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-TCD The 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 nondestructive detector provides exceptional sensitivity over the widest range of applications. Instant Connect-ECD The 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-PD Built upon the proven sensitivity of the Thermo Scientific itrogen Phosphorous Detectors (PD), the new Instant Connect- PD 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. 1

Warm-up Times. From OFF Conditions to Readiness (minutes) Oven at 5 C Injector and Detectors at 25 C TRACE 13 Series GC system Standard GC system 3.5 1.2 Fast oven temperature cycling and excellent retention time performance mean that highprecision, 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 13 Series GC system quickly reaches near ambient temperatures. 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.1 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. A step ahead in automated sampling A perfect match for the 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 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-fly. Hydrocarbon Mean RT Min. Std. Dev. Min. Hydrocarbon Mean RT Min. Std. Dev. Min. C12 4.62.3 C28 12.4725.5 C14 6.192.4 C3 13.1348.6 C16 7.2268.5 C32 13.7557.6 C18 8.351.5 C34 14.3395.7 C2 9.2825.6 C36 14.898.5 C22 1.1767.6 C38 15.4118.7 C24 1.9997.4 C4 15.963.6 C26 11.7629.5 1 µl splitless injection 4 ppm C2 in toluene Volume in vial (μl) Peak area 5 81244277 4 8268993 3 828889 2 8295395 1 84436788 5 843123 RSD% 2. Retention time stability on 1 consecutive runs of hydrocarbon mix. Retention time standard deviation is always 1/1 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. 11

Thermo Scientific chromatography columns and consumables Get 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 13 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 Find out more at thermofisher.com/qexactivegc 217 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. ot all products are available in all countries. Please consult your local sales representative for details. BR1445-E 517M