Redefining routine GC-MS. Thermo Scientific Exactive GC Orbitrap GC-MS system

Redefining routine GC-MS Thermo Scientific Exactive GC Orbitrap GC-MS system

The frontier of routine GC-MS 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, accuratemass (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. 2

This is clearly a major step forward. Dr. Hans Mol RIKILT, Netherlands Natural 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 chance to look for unknown substances, that today remain to be discovered, is a real advance in MS. Dr. Esteban Abad Holgado Spanish Council for Scientific Research, Barcelona, Spain Environmental Analysis I believe that, in screening applications, one panoramic high-resolution accurate-mass spectrum is worth thousands of transitions. Dr. Alexander Makarov Director of Research Life Science Mass Spectrometry Thermo Fisher Scientific 3

Ultimate performance for targeted screening and quantitation High 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, 3k, or 6k resolution (at m/z 2) 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. For pesticides, I could safely see very low levels. Jana Hajšlová Relative Abudance 1 1 8 199.6 15k 3k 6k 199.184 C12 H13 N3-1.4755 ppm 199.1915 C12 H13 N3-6.29239 ppm 199.1126 C12 H13 N3 199.157 -.6981 ppm Matrix Pyrimethanil Mass error = 1.1 ppm Mass error = 6.3 ppm Mass error =.7 ppm 199.8 199.1 199.12 199.14 m/z Impact of resolving power on the mass accuracy of Pyrimethanil at 1 µg/kg in leek acquired at different resolutions of 15k, 3k, and 6k. A resolution of 6k is required to resolve the Pyrimethanil ion from the matrix interference to achieve a mass accuracy compatible with the regulatory guidelines of <5ppm. Quantitation capability far beyond that 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 in GC-MS, only possible with Orbitrap GC-MS technology. This technology provides an easier, more effi cient, and more comprehensive way of doing GC-based pesticide residue analysis. Hans Mol 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. 4

Peak Area 1 injections 25 2 15 1 RSD% = 5.3 RSD% = 3.8 RSD% = 4.6 5 HCB Vinclozolin Trifluralin 1 11 21 31 41 51 61 71 81 91 Replicate No. Mass Accuracy at LOD (ppm) 3 2 1-1 -2-3 1 6 11 16 21 26 31 36 41 46 51 Pesticide No. Leek Orange Tomato 1 repeat injections of a tomato extract spiked at 1 µg/kg shows sensitivity is maintained over the 66 hours of continual operation. Mass accuracy at the limit of identifi cation (.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. GC Orbitrap vs. GC-MS/MS GC Orbitrap <.5.5-1. 22% 9% 22% GC-MS/MS <.5 33%.5-1. 2% 16% 1.-2. 1.-2. 2.-4. 47% 2.-4. 49% TraceFinder software view of leek matrix matched calibration curve of dichlorvos (.5-5 µg/kg) including extracted quantifi er and qualifi er ions at 1 µg/kg. Acquired using 6k resolution at m/z 2. Instrument detection limit (IDL) of 15 pesticides in mixed vegetable matrix using a GC Orbitrap system (full-scan 6k at m/z 2) 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 (PS156) and Exactive GC Technical Note (TN1511). 5

detect and refi ne generate candidates fi lter and identify 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. Refi ned mass spectra are then screened against spectral libraries to generate candidate compound lists based upon thresholded library match scores. 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. 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. 1.5E+9 1.E+9 1 2 1, pg/μl 1 + O PH O 78.99428 C H 4 O 2 P -.81884 ppm O + S P O 124.98197 C 2 H 6 O 2 P S -.7596 ppm 142.99244 C1 285.92541 C 7 H 7 O 3 N Cl 2 P S -.61299 ppm + O O S P N O C1 289.91889 5.E+8.E+ 11.475 11.975 12.475 12.975 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). 3 1 pg/μl 1 56.6217 78.9944 C H 4 O 2 P.6797 ppm 124.98216 C 2 H 6 O 2 P S.76794 ppm 119.8553 128.6211 97.113 142.99265 5 1 15 2 m/z 285.9257 C 7 H 7 O 3 N Cl 2 P S.4317 ppm 289.91954 25 3 Full-scan spectra of chlorpyriphos-methyl at 1, and 1 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. 6

Intelligent non-targeted screening 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. 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. 7

Bringing GC and Orbitrap technology together BENT FLATAPOLE For lowest possible noise and maximum robustness. 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). ORBITRAP MASS ANALYZER High resolving power up to 6, FWHM at m/z 2, sub-ppm mass accuracy with a high acquisition rate, driving unrivaled spectral quality. Mass Accuracy at (ppm) 1.5 1.5 m/z 118.936 m/z 116.961 m/z 12.911 m/z 165.87191 1 ppm m/z 22.83781.1 1 1 1 1 1 Concentration (pg on column) Relative Abundance RT: 19.1-19.13.7 1 >38 Scans across peak 9 Average RMS =.6 ppm.4.3 8.1.6 7 6.4.9 5 4.2.6 3.8.2 2 1.2.3 19.2 19.4 19.6 19.8 19.1 19.12 Time (min) Mass accuracy of hexachloroethane ions <1 ppm over six orders of magnitude (.1 to 1, pg. on column). High quality mass measurements are maintained for both trace and high concentration components. Extracted ion chromatogram of chlorobenzilate (m/z 251.25 ±5 ppm mass window) in leek spiked at 1 µg/kg showing >38 scans/ peak (peak width 6 sec). Data acquired in full-scan at 6k FWHM resolving power. Excellent accurate mass (ppm) achieved for each individual scan (every third scan labeled). Average (RMS) mass difference of.6 ppm across the peak. 8

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 m/z 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 m/z 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 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 Thermo Scientific 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. Relative Abundance 1 9 8 7 6 5 4 3 2 1 127.1836 R=84396 C 6 H 6 N Cl.249 ppm 98.99965 R=94444 C 5 H 4 Cl.43643 ppm 154.4174 R=77272 C 8 H 9 N Cl -.432 ppm Chloropropham C 1 H 12 ClNO 2 C1 NH O CH 3 171.81 R=69929 C 7 H 6 O 2 N Cl -.3864 ppm 213.556 R=6611 C 1 H 12 O 2 N Cl -.2751 ppm 6 8 1 12 14 16 18 2 22 m/z O CH 3 6k (FWHM at m/z 2) acquisition spectrum of chloropropham. The operation and software handling is very simple. Jana Hajšlová 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 back-flushing. 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 back-flushing. 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-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 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-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. A step ahead in automated sampling A 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. 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/exactivegc 216, 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. Not all products are available in all countries. Please consult your local sales representative for details. BR155-EN 517M