Structural virologist Pavel Plevka, a two-time ERC grant holder and head of a research group at CEITEC Masaryk University, is looking for new colleagues to join his team. Even if you are not a structural virologist seeking an inspiring research environment, this interview is worth reading. Pavel Plevka explains his focus on studying human viruses and bacteriophages, his approach to team leadership, and the opportunities available for students and postdoctoral researchers who want to work in CEITEC's international and interdisciplinary research environment.<h5>Most people fear viruses and see them as something that causes problems. However, you look at viruses very closely in the lab, literally. What is so fascinating about structural virology that you have been awarded two ERC grants for research in this field?</h5>Studying viruses through structural methods—nowadays primarily cryo-electron microscopy—fascinates me because it allows us to uncover previously unknown biological landscapes. Each virus is a precisely assembled nanoparticle, honed by millions of years of evolution to infect host cells with remarkable efficiency. By examining viral structures and their interactions with host cells, we can dissect the key steps of the infection cycle: how viruses enter cells, hijack their machinery, and ensure the production of progeny virions. Investigating these processes at molecular or even atomic resolution not only satisfies my scientific curiosity (laughs) but also holds promise for developing novel antiviral therapies.I received ERC grants thanks to a combination of advanced structural biology methods and a strong focus on studying human pathogens. The scientific questions we address go to the heart of viral life: What does a viral particle look like, and how does it function? How does a virus penetrate a host cell and deliver its genetic material? How does it ensure the replication of its genome? How does it evade the host's defence mechanisms? How are new viral particles assembled from individual components? Structural biology enables me to answer these questions, and our findings may contribute to the fight against viral infections—an ongoing motivation for my work.<h5>What was your path to structural virology?</h5>I became interested in viruses in high school. When I found out that there was a virology group led by Associate Professor Jitka Forstová at the Faculty of Science at Charles University, it was an obvious choice for me. During my PhD studies in Sweden, I learned to use X-ray crystallography to determine viral structures, and as a post-doc in the U.S., I applied cryo-electron microscopy for the same purpose. Thanks to technological advances, cryo-electron microscopy and tomography are now the main techniques used by my research group.<h5>CEITEC of Masaryk University is known for its state-of-the-art research equipment. What laboratory methods and technologies do you use to study virus structures?</h5>As I mentioned earlier, we use primarily cryo-electron microscopy (cryo-EM), which allows us to examine the structure of viruses at atomic resolution. Additionally, tomography enables us to observe the infection process within cells. Since CEITEC is part of the Czech Infrastructure for Integrative Structural Biology (CIISB), we have access to cutting-edge equipment that facilitates our research and allows us to keep up with the world's leading laboratories.Beyond cryo-EM, we also use molecular biology methods for recombinant protein production, CRISPR-Cas systems for modifying host cell and viral genomes, and biochemical techniques that help us understand the interactions between viral proteins and their receptors or antibodies.<h5>What is the future direction of structural virology, and what innovations can we anticipate in the coming years?</h5>Structural virology is shifting from simply characterizing viral particle structures to describing the molecular mechanisms of viral infection. From a technological standpoint, cryo-electron microscopy is indispensable, as its continuously improving resolution allows for increasingly detailed insights into virus interactions with cellular components. Cryo-electron tomography (cryo-ET) enables us to reconstruct three-dimensional structures of infected cells and observe the impact of viral infections in situ. For instance, observing how enteroviruses exploit membrane vesicle rupture during infection to enter the cytoplasm was fascinating.I am also particularly interested in studying bacteriophages, which function as remarkable molecular machines. Our research explores bacteriophages as a potential therapeutic alternative to antibiotics, particularly for treating infections caused by antibiotic-resistant bacteria. Their ability to selectively target specific bacterial strains without affecting other cells makes them a promising tool for future personalized medicine, opening exciting opportunities for integrating virology with medical research.<h5>What do you consider to be your team's most significant achievement so far? Is there a specific discovery that you are particularly proud of?</h5>I am always delighted when someone in our group makes a discovery, regardless of its perceived significance, as the importance of a finding is often subjective. This makes it difficult to single out any one discovery. However, I am particularly proud of our research on enteroviruses, where we demonstrated how they enter host cells and release their genome from the viral particle into the cytoplasm. Our work on bacteriophage structures and their intricate mechanisms for hijacking bacterial cells to produce progeny is equally fascinating.<h5>Your team gives the impression of being a well-tuned machine. How do you collaborate?</h5>I place great importance on ensuring that my research group functions effectively. Selecting the right collaborators is crucial; I strive to bring in students and post-docs who are internally motivated and capable of working constructively with colleagues. Clear communication within the group is essential, so I try to be accessible and approachable. As a team, we meet twice a week. One meeting is dedicated to discussing articles relevant to our research, while the other features two group members presenting updates on their projects. After this meeting, I hold one-on-one discussions with each presenter to address challenges related to their work and set future directions.Additionally, as part of CEITEC's annual staff evaluation process, I meet individually with each group member to discuss their working conditions and professional development. To foster a positive team environment, we organize a non-work-related, one-day teambuilding event twice a year and hold several group dinners throughout the year, often accompanied by board games, movie nights, or barbecues.<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/CEITEC_Pavel_Plevka_Zadavam_kolegum_z_tymu_jen_takove_projekty_na_kterych_bych_chtel_sam_pracovat_8fda0a1b81.jpg" alt="CEITEC: Pavel Plevka: I only give my team colleagues projects that I would be happy to work on myself" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_CEITEC_Pavel_Plevka_Zadavam_kolegum_z_tymu_jen_takove_projekty_na_kterych_bych_chtel_sam_pracovat_8fda0a1b81.jpg 234w," sizes="100vw" width="1920" height="1280"><h5>What qualities and skills do you look for in new team members? Who are you currently looking for?</h5>My group's research focuses on the structural characterization of viruses and their replication cycle within infected cells. Ideally, I seek colleagues with experience in virology and cryo-electron microscopy; however, such specialists are rare worldwide. Therefore, I am interested in motivated and curious individuals eager to learn structural biology and unafraid of working with human pathogens. I value prior international research experience, as my time in Sweden and the U.S. has shown me how it broadens one's perspective, though it is not a requirement. We are looking for PhD students and post-docs to join our team.<h5>What opportunities do you offer to candidates who want to join your team?</h5>Our team offers the opportunity to participate in studies on viral structures and infection mechanisms. I believe it is essential to assign only those projects that I would personally find engaging. While projects are assigned individually, I encourage team members to collaborate and assist each other in solving specific methodological challenges. A major advantage of CEITEC is access to state-of-the-art technologies housed in shared laboratories. The experts in these facilities have extensive experience with instrumentation and data analysis, significantly accelerating our research. The most relevant facilities for our group include cryo-electron microscopy, light microscopy, macromolecular characterization, and mass spectrometry labs.In addition to research work, I expect each group member to attend one or two conferences or training courses annually. My group is currently involved in ERC-Consolidator BioPhage, the National Institute of Virology and Bacteriology (NIVB), and NETPHARM projects.<h5>The fundamental trait of a good scientist is natural curiosity, the drive to "go just a little further." What scientific challenges do you plan to tackle in the coming years?</h5>I mentioned my group's current research topics earlier in this interview. Our new projects build upon them and include characterizing bacteriophage spread within biofilms using light-sheet fluorescence microscopy and genetically modified phages; describing bacteriophage replication directly in cells using a novel system that allows us to bypass the need for complex preparation of ultrathin samples for transmission electron microscopy; studying the mechanisms of tick-borne encephalitis virus neutralization and activation by antibodies; determining the mechanism of endosomal membrane rupture and its role in non-enveloped virus cell entry; and we also work to resolve the structures of viruses that infect less-studied organisms, such as ciliates.

Pavel Plevka: I only give my team colleagues projects that I would be happy to work on myself

When a police dog is tasked with finding a missing person, which odors will guide its search? And which combination of chemicals forms those odors?<a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/articles?search=Katelynn+Perrault+Uptmor">Katelynn Perrault Uptmor</a>, assistant professor of chemistry at William &amp; Mary, answers questions like these in her research into the chemical breakdown of substances involved in forensics (such as decomposing remains or fingerprint residue) and food (including coffee and kombucha). Now, she has a new, state-of-the-art instrument to elevate her work.In June 2024, Perrault Uptmor won a national contest and was awarded an advanced piece of lab equipment: a brand-new <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=24&amp;search=BTX">Leco Pegasus BTX 4D</a> with Paradigm Shift Flow Modular from Leco Corp., one of the leaders of separation science tools.<figure class="image"><img style="aspect-ratio:1620/1080;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/William_and_Mary_Expanding_Research_Chemistry_professor_Katelynn_Perrault_Uptmor_center_stands_with_research_students_at_her_lab_in_the_Integrated_Science_Center_Photos_courtesy_of_Katelynn_Perrault_Uptmor_910df5bd16.jpg" alt="William &amp; Mary: Expanding Research: Chemistry professor Katelynn Perrault Uptmor (center) stands with research students at her lab in the Integrated Science Center. (Photos courtesy of Katelynn Perrault Uptmor)" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_William_and_Mary_Expanding_Research_Chemistry_professor_Katelynn_Perrault_Uptmor_center_stands_with_research_students_at_her_lab_in_the_Integrated_Science_Center_Photos_courtesy_of_Katelynn_Perrault_Uptmor_910df5bd16.jpg 234w," sizes="100vw" width="1620" height="1080"></figure>The new instrument will be a valued addition to Perrault Uptmor’s lab, where she studies the composition and structure of matter through separation science tools. It will increase the capacity of her lab’s productivity, provide additional research opportunities for students and enable her to solve more complex research questions.“I'm not the chemist who sits at a bench mixing chemicals together to make something new. I'm the chemist who tries to find out what something is made of,” says Perrault Uptmor.She arrived at William &amp; Mary in August 2023 after an academic world tour: After growing up in Toronto, she moved to Australia to complete a Ph.D., traveled to Belgium for postdoctoral training and accepted her first faculty position at Chaminade University of Honolulu in Hawaii. At W&amp;M, she is excited about having increased resources, time for research and students who are eager to embark on chemistry research.The new equipment from Leco will further energize her work, which utilizes a process called <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?instrumentationItems=2&amp;mainauthorItems=24">comprehensive two-dimensional gas chromatography (GC×GC)</a> to identify the components of chemical samples.<img style="aspect-ratio:667/500;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/William_and_Mary_The_new_Leco_equipment_arrived_at_Perrault_Uptmor_s_lab_in_the_summer_of_2024_1a94f66c0f.jpg" alt="William &amp; Mary: The new Leco equipment arrived at Perrault Uptmor's lab in the summer of 2024" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_William_and_Mary_The_new_Leco_equipment_arrived_at_Perrault_Uptmor_s_lab_in_the_summer_of_2024_1a94f66c0f.jpg 208w," sizes="100vw" width="667" height="500">“Based on the lab’s needs, the importance of the work being done and the genuine passion for GC×GC, we believe she is the most deserving of this state-of-the-art equipment,” says John Hayes, separation science product manager at Leco.&nbsp;The process of gas chromatography allows Perrault Uptmor to gain a more comprehensive separation of all the chemicals in a sample and therefore acquire more specific data. The Leco instrument is further advanced in this process than alternative separation science tools, with superior sensitivity and sustainability.&nbsp;Emma Macturk, a graduate student in chemistry who studies the composition of fingerprint residue in Perrault Uptmor’s lab, says that the gift will significantly improve the lab’s ability to conduct separation research: “With more sophisticated instrumentation, we can ask and answer more complex questions.”GC×GC instruments contain tubes (called capillaries) through which samples travel as they are separated into their different components. The capillaries in many conventional GC×GC instruments are not long enough to separate the hundreds of compounds in Perrault Uptmor’s complex samples. But the Leco GC×GC instrument contains two capillaries connected via an interface, enabling better detection and sensitivity. &nbsp;The new instrument also provides a more sustainable process of research, a feature that both Perrault Uptmor and Macturk emphasize. The improved sustainability stems from the instrument’s modulator, which enables the process of separation. Other instruments use temperature to control separation — increasing heat to speed up the process and cooling to slow it down — and requires a constant supply of liquid cryogens. But the new Leco instrument uses valves to stop and release flow, a much greener approach. The old approach costs money and time and resources, Perrault Uptmor says, while the new system avoids those constraints.<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/William_and_Mary_Perrault_Uptmor_started_teaching_and_researching_in_the_chemistry_department_at_W_and_M_in_August_2023_e148c57701.jpg" alt="William &amp; Mary: Perrault Uptmor started teaching and researching in the chemistry department at W&amp;M in August 2023." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_William_and_Mary_Perrault_Uptmor_started_teaching_and_researching_in_the_chemistry_department_at_W_and_M_in_August_2023_e148c57701.jpg 202w," sizes="100vw" width="647" height="500">The mechanical details of the new equipment are exciting; the consequent increased capacity for her lab and the impact on her students’ research is even more so, she says.“This is a huge capacity build that allows us to essentially run double the number of projects, which means more undergraduate students get training on it,” says Perrault Uptmor.Professor of Chemistry J.C. Poutsma, a fellow analytical chemist, is similarly enthusiastic about the impact of the equipment on student education and training: “We are delighted that Leco chose Kate to receive the new mass spectrometer. The acquisition of this state-of-the-art instrument will allow our undergraduate chemistry majors to experience cutting-edge mass spectrometry techniques in both classroom and independent research settings.”Perrault Uptmor currently has seven undergraduates and one graduate student working in her lab. Students often begin as volunteers before signing up to do research for credit and working in the lab over the summer “My goal is for them to be fully responsible for their own project, take ownership of that project and get an authentic research experience,” she says.While students take the lead on individual projects, there is still frequent collaboration in the lab. And students have one-on-one instruction with Perrault Uptmor as well, often working through data analysis strategies and software development.Kira Fisher ’26, a chemistry major, works in Perrault Uptmor’s lab developing an easy workflow for method development with the GC×GC process. Fisher arrived at chemistry research after an initial interest in forensic science. Another chemistry professor directed her to Perrault Uptmor’s lab, where she has conducted research that she presented at the Eastern Analytical Symposium and the W&amp;M Fall Undergraduate Research Symposium.<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/William_and_Mary_Perrault_Uptmor_s_students_will_gain_research_experience_with_the_new_Leco_instrument_that_is_in_demand_with_employers_502dfd0864.jpg" alt="William &amp; Mary: Perrault Uptmor's students will gain research experience with the new Leco instrument that is in demand with employers" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_William_and_Mary_Perrault_Uptmor_s_students_will_gain_research_experience_with_the_new_Leco_instrument_that_is_in_demand_with_employers_502dfd0864.jpg 219w," sizes="100vw" width="702" height="500">“I have gained so much hands-on experience in the lab. I feel comfortable analyzing data on my own and doing daily lab tasks by myself — something I was not comfortable doing before joining this lab,” Fisher says.Sarah Foster ’27, another student in Perrault Uptmor’s lab, got an early start in the lab in the fall of her first year at W&amp;M. Foster is working on two research projects: analyzing volatile organic compounds (VOCs) present in fresh versus fermented poi (a traditional Polynesian food) and analyzing VOCs in different brands of kombucha. For the kombucha project, she is using the new Leco instrument.“It is really amazing to have the opportunity to work with new instrumentation like the Leco instruments we have in our lab,” Foster says. “At first, I was nervous to work with such fancy equipment, but Dr. Kate really helped me feel comfortable around everything. It is a real confidence boost to be trusted to run the instruments and take care of regular lab maintenance.”This past summer, Foster accepted a summer fellowship with the Food and Drug Administration through the Oak Ridge Institute for Science and Education, where she performed bioanalytical chemistry research.Experience with lab work and this type of instrumentation will be beneficial for W&amp;M chemistry students’ career options.“A large majority of companies want students that are trained in analytical chemistry. And a lot of schools are actually minimizing their analytical departments,” says Perrault Uptmor.With the addition of the Leco instrument, Perrault Uptmor’s lab will distinguish the W&amp;M chemistry department from those at other universities and ensure that students can develop highly marketable job skills. “From a research and teaching perspective,” she says, “this is really exciting.”

A Winning Lab

Our Library never stops expanding. What are the most recent contributions to LabRulezGCMS Library in the week of 10th February 2025? Check out new documents from the field of the gas phase, especially GC and GC/MS techniques!<blockquote>👉 <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library">SEARCH THE LARGEST REPOSITORY OF DOCUMENTS ABOUT GCMS AND RELATED TECHNIQUES</a></blockquote><blockquote>👉 Need info about different analytical techniques? Peek into <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library">LabRulezLCMS</a> or <a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/library">LabRulezICPMS</a> libraries.</blockquote>This week we bring you applications and other documents by Shimadzu, Agilent Technologies and Thermo Fisher Scientific!<h4>1. Agilent Technologies: Analysis of Aldehydes, Benzene, and Limonene in Recycled Polyethylene&nbsp;Terephthalate&nbsp;</h4>Using an <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?manufacturerItems=1&amp;search=Agilent+7697">Agilent 7697</a> headspace sampler and <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?instrumentationItems=3-14&amp;manufacturerItems=1&amp;search=8890+5977">8890/5977C GC/MSD</a><ul><li>Application note</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/an_aldehyde_benzene_limonene_pet_7697_headspace_8890_5994_8063en_agilent_1_af1ee904b7.pdf">Full PDF for download</a></li></ul>PET is commonly used in the food and beverage industry, as it is easy to recycle. The quantity of food containers and beverage bottles made from recycled PET materials is on the rise.&nbsp;Contaminants in recycled PET, including acetaldehyde, benzene, and limonene, can migrate from the packaging into the contents, potentially affecting the safety and quality of the products stored inside.1 Monitoring these contaminants is crucial for ensuring the quality of recycled PET products, as they can affect the physical, chemical, and sensory properties of recycled PET, potentially leading to product defects or health concerns.&nbsp;This application note demonstrates the use of a 7697 headspace sampler and 8890/5977C GC/MSD for the analysis of acetaldehyde, benzene, and d-limonene in recycled PET materials. With the developed method, acetaldehyde, benzene, and d-limonene in three recycled PET samples were successfully quantified.&nbsp;<h4>Conclusion</h4>This application note describes the quantitative analysis of acetaldehyde, benzene, and d-limonene using an Agilent 8890/5977C GC/MSD with an Agilent 7697 headspace sampler. This method offers the advantages of full automation, rapid analysis, and minimum sample preparation. With this automated workflow solution, excellent sensitivity was demonstrated with an LOD of 0.034 ng/µL for acetaldehyde, 0.002 ng/µL for benzene, and 0.006 ng/µL for d-limonene. Good linearity was demonstrated, with R2 above 0.999 for all three compounds over wide concentration ranges. Three recycled PET samples were analyzed, with a detection of acetaldehyde from 474 to 975 μg/kg, benzene from 5.5 to 18.6 μg/kg, and d-limonene from 0.42 to 3.21 μg/kg.&nbsp;<h4>2. Shimadzu: GC/MS Analysis of Fluorophosphates as Decomposition Products in Lithium Battery Electrolyte</h4><ul><li>Application note</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/an_05_sca_280_105_en_d3dcd7b97d.pdf">Full PDF for download</a></li></ul>User Benefits:<ul><li>A routine and fast GC/MS method for detection of LIB decomposition products.</li><li>Monitoring of the LIB electrolyte after manufacturing, storage and transport.</li><li>Fluorophosphates can be considered as markers for a started electrolyte decomposition.</li></ul>The electrolyte solution is a crucial part of a typical Lithium-ion battery, consisting Li salt (f.e. LiPF6), organic carbonates and additives to ensure a stable transport of Li ions during charging and discharging processes. A significant part of battery aging can be considered as a result of the decomposition of the electrolyte. At the end of this chemical and electrochemical processes oligomeric organic compounds 1) and organophosphates 2,3) could be detected. Especially fluor containing organophosphates are of interest due to their potential neurotoxicity 4,5,6).While the electrochemical aging takes place in a battery itself, the chemical aging starts already during manufacturing, storage and transport of the electrolyte. Typical factors that influence this are: exposure to air and moisture, too high temperature at manufacturing/storage, long term storage in general. Wrong materials in the production pipeline like glass are problematic as well due to a catalytic reaction of the fluoric acid traces with SiO2 as follows:&nbsp;SiO2 + 6HF → H2[SiF6] +2H2OThis application examples of analysis of the electrolyte solution for qualitative determination of fluorophosphates as a possibility for an earlystage quality control.<h5>Experimental</h5>25 µl LIB electrolyte consisting Ethyl methyl carbonate and Ethylene carbonate 1:1 with 1M LiPF6 has been diluted with 1 mL dichloromethane and centrifuged for 5 min at 8500 rpm to remove the solid LiPF6. The centrifuged solution was transferred into a 2 mL GC glass vial and measured by <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?manufacturerItems=3&amp;search=GCMS-QP2020+NX">GCMS-QP2020 NX</a>.<h5>Conclusion</h5>LiPF6 based LIB electrolyte degrade during chemical and electrochemical processes. With GC/MS based analysis method a clear assignment of tree fluorinated alkyl phosphates has been successfully accomplished in a long-term stored electrolyte showing the suitability of GCMS-QP 2020 NX to offer a reliable and simple way of analysis even at early stages of electrolyte decomposition.<h4>3. Thermo Fisher Scientific: Enhanced calibration precision: Leveraging RSE and WLS for optimal function optimization</h4><ul><li>Technical note</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/TN_003551_Enhanced_calibration_precision_Leveraging_RSE_and_WLS_for_optimal_function_optimization_184ab5a2c1.pdf">Full PDF for download</a></li></ul>This technical note outlines the advantages of employing relative standard error (RSE), weighted least squares (WLS) approximations, and inverse calibrations in enhancing the accuracy and precision of calibration in chromatographic analysis. It discusses the shortcomings of conventional metrics and introduces a more dependable and straightforward method for evaluating and optimizing calibration processes.<h5>Software</h5>Data evaluation was performed using <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?manufacturerItems=2&amp;search=chromeleon">Thermo Scientific™ Chromeleon™</a> Chromatography Data System (CDS) version 7.3.2. The software's RSE definition (Equation 4) includes weighting factors, expanding its use to calibration functions that must pass through the origin.5<h5>Results and Discussion</h5>We included a gas chromatographic (GC) example to demonstrate the universal applicability of RSE in evaluating chromatographic calibration experiments. Figure 7 shows the separation of ethanol, which takes about 40 seconds after a headspace injection. The calibrated concentration range spans from 100 mg/L to 5,000 mg/L, the broadest range in our examples.&nbsp;We subjected the original method to RSE evaluation using OLS that constrained the calibration function to pass through the origin (Figure 7A). The RSE obtained was 7.6%, which is well within the EPA guideline of less than 20%. However, the relative amount deviation plot in Figure 7A showed increasing deviation at lower standard concentrations.&nbsp;The original calibration data set was re-analyzed using WLS with a quadratic fit and 1/Amount² weighting to enhance precision. This adjustment reduced the RSE to approximately 0.7%. It produced a relative amount deviation plot in Figure 7B that displayed minor deviations and a random scatter around the target value of 0% across the calibrated range. This demonstrates the improved accuracy and reliability of the optimized calibration method.<h5>Conclusion</h5>This technical note explores the advantages of using RSE, WLS approximations, and inverted calibrations to enhance calibration quality in chromatography. By optimizing calibration curves through quadratic fitting, offset adjustments, and suitable weighting factors (such as 1/Amount²), the calibration process can be significantly improved, resulting in lower RSEs and better overall calibration quality. Incorporating RSE as an evaluation tool offers a deeper understanding of calibration reliability.

News from LabRulezGCMS Library - Week 7, 2025

There are various Natural Gas Analysers (NGAs) available to cater to different sample types and throughput requirements, whether in a lab, at-line, or in the field. NGAs are pre-configured 'turnkey' systems designed to comply with standard methods for determining the heating value of natural gases and related streams.&nbsp;They can be customized to analyse additional components, such as sulphur compounds, ensuring suitability for downstream processes. These analysers utilize a proven multi-channel/multi-dimensional approach to determine the heating/calorific value of natural gas and quantify individual components.<figure class="image"><img style="aspect-ratio:638/410;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Chromsolutions_NGA_Basic_System_B_b7c9a14277.jpg" alt="Chromsolutions: NGA Basic (System B)" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Chromsolutions_NGA_Basic_System_B_b7c9a14277.jpg 243w," sizes="100vw" width="638" height="410"></figure>The NGA (System B) is a standard turnkey system designed for analysing natural gas and de-methaniser* hydrocarbon matrices. It accurately measures components of interest, such as oxygen, nitrogen, carbon dioxide, methane, ethane, propane, butane, iso-butane, pentane, hydrogen sulphide, and C6+ as a composite peak in natural gas. For de-methaniser streams, it analyses carbon dioxide, ethane, propane, butane, iso-pentane, hexane, and C7+ as a composite peak. In the gas method (2261), the composite peak includes hexane and heavier components (C6+), while in the liquid method (2177), it includes heptane and heavier components (C7+).*De-methaniser refers to the process of removing or reducing the methane component from a hydrocarbon mixture. It results in a product with higher concentrations of other hydrocarbon compounds, known as de-methaniser hydrocarbons or natural gas liquids (NGLs).<figure class="image"><img style="aspect-ratio:523/343;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Chromsolutions_Natural_Gas_Sample_System_B_1_Oxygen_2_Nitrogen_3_Methane_4_C6_5_Nitrogen_6_Methane_7_C02_8_Ethane_9_H2_S_10_Propane_11_i_Butane_12_n_Butane_13_i_Pentane_6f4db607f5.jpg" alt="Chromsolutions: Natural Gas Sample - System B - 1. Oxygen, 2. Nitrogen, 3. Methane, 4. C6+, 5. Nitrogen, 6. Methane, 7. C02, 8. Ethane, 9. H2S, 10. Propane, 11. i-Butane, 12. n-Butane, 13. i-Pentane." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Chromsolutions_Natural_Gas_Sample_System_B_1_Oxygen_2_Nitrogen_3_Methane_4_C6_5_Nitrogen_6_Methane_7_C02_8_Ethane_9_H2_S_10_Propane_11_i_Butane_12_n_Butane_13_i_Pentane_6f4db607f5.jpg 238w," sizes="100vw" width="523" height="343"></figure><h5>Analyser - Description / Published Method(s)</h5><ul><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.cz/labrulez-bucket-strapi-h3hsga3/NGAA_66dab6b6f7.pdf">Natural Gas A</a> - Single Channel Natural Gas Analyser / ASTM D1945, GPA2261</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.cz/labrulez-bucket-strapi-h3hsga3/NGA_B_QRG_1_a6d11b801e.pdf">Natural Gas B</a> - Dual Channel Natural Gas Analyser / ASTM D1945, GPA2261</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.cz/labrulez-bucket-strapi-h3hsga3/NGA_C_QRG_e66a58a952.pdf">Natural Gas C</a> - Extended Natural Gas Analyser / GPA 2286 (He/H2 included)</li><li>Natural Gas D - Three Bespoke Extended Natural Gas Analyser / ASTM D1945, GPA2261, GPA 2286 (He/H2 included)</li></ul><h3>Conclusions</h3><h5>Natural Gas Analyser (System B)</h5><ul><li>Fully automated analysis process.</li><li>No expensive method development required.</li><li>Capable of detecting a full range of components.</li><li>All channel results consolidated into a single report.</li><li>Simple setup for easy operation, maintenance, and service.</li></ul><blockquote><h4>ChromSolutions Ltd</h4>Over 110 years of expertise in analytical instrumentation. Independent advice for analyser selection. Clear recommendations and comprehensive training. ChromSolutions offers reliable guidance and support for your analyser purchase, installation and operational journey.</blockquote>

Natural Gas Analyser B - Quick Reference Guide

There are various Natural Gas Analysers (NGAs) available to cater to different sample types and throughput requirements, whether in a lab, at-line, or in the field. NGAs are pre-configured 'turnkey' systems designed to comply with standard methods for determining the heating value of natural gases and related streams.&nbsp;They can be customized to analyse additional components, such as sulphur compounds, ensuring suitability for downstream processes. These analysers utilize a proven multi-channel/multi-dimensional approach to determine the heating/calorific value of natural gas and quantify individual components.<figure class="image"><img style="aspect-ratio:456/367;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Chromsolutions_NGA_Basic_System_C_c0d00676bd.jpg" alt="ChromSolutions: NGA Basic (System C)" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Chromsolutions_NGA_Basic_System_C_c0d00676bd.jpg 194w," sizes="100vw" width="456" height="367"></figure>NGA (System C) - Extended Analysis is a specialized system designed for analysing "rich" natural gas or natural gas liquid streams. It offers the capability to separate and quantify hydrocarbon components up to C16. Similar to System B, it can also measure oxygen and nitrogen, while detecting hydrogen sulphide at a sensitivity of approximately 100 ppm. The system is equipped with a 14-port valve and a 6-port valve. The 14-port valve allows simultaneous introduction of the sample stream to three independent columns, enabling automated detector switching for high sensitivity detection of all components of interest.<figure class="image"><img style="aspect-ratio:377/283;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Chromsolutions_Natural_Gas_Sample_System_C_1_Propane_2_i_Butane_3_n_Butane_4_Neo_Pentane_5_Iso_Pentane_cefe75d793.jpg" alt="ChromSolutions: Natural Gas Sample - System C - 1. Propane, 2. i-Butane, 3. n-Butane, 4. Neo-Pentane, 5. Iso-Pentane, 6. n-Pentane, 7. Cyclopentane, 8. n-Hexane, 9. Methylcyclo-pentane, 10. Benzene, 11. Cyclohexane, 12. I2,2,4– Trimethylbenzene, 13. n-Heptane, 14. Toluene, 15. n-Octane, 16. Ethylbenzene, 17. M- +p-Xylene, 18. O-Xylene, 19. n-Nonane, 20. 1,2,4-Trimethylbenzene, 21. n-Decane" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Chromsolutions_Natural_Gas_Sample_System_C_1_Propane_2_i_Butane_3_n_Butane_4_Neo_Pentane_5_Iso_Pentane_cefe75d793.jpg 208w," sizes="100vw" width="377" height="283"></figure><h5>Analyser - Description / Published Method(s)</h5><ul><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.cz/labrulez-bucket-strapi-h3hsga3/NGAA_66dab6b6f7.pdf">Natural Gas A</a> - Single Channel Natural Gas Analyser / ASTM D1945, GPA2261</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.cz/labrulez-bucket-strapi-h3hsga3/NGA_B_QRG_1_a6d11b801e.pdf">Natural Gas B</a> - Dual Channel Natural Gas Analyser / ASTM D1945, GPA2261</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.cz/labrulez-bucket-strapi-h3hsga3/NGA_C_QRG_e66a58a952.pdf">Natural Gas C</a> - Extended Natural Gas Analyser / GPA 2286 (He/H2 included)</li><li>Natural Gas D - Three Bespoke Extended Natural Gas Analyser / ASTM D1945, GPA2261, GPA 2286 (He/H2 included)</li></ul><h3>Conclusions</h3><h5>Natural Gas Analyser (System C)</h5><ul><li>Fully automated analysis process.</li><li>No expensive method development required.</li><li>Capable of detecting a full range of components.</li><li>All channel results consolidated into a single report.</li><li>Simple setup for easy operation, maintenance, and service.</li></ul><blockquote><h4>ChromSolutions Ltd</h4>Over 110 years of expertise in analytical instrumentation. Independent advice for analyser selection. Clear recommendations and comprehensive training. ChromSolutions offers reliable guidance and support for your analyser purchase, installation and operational journey.</blockquote>

Natural Gas Analyser C - Quick Reference Guide

<a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/1007">NGA Extension</a> is a software module for natural gas and liquefied petroleum gas data processing. You no longer need an external tool for gas properties calculations since Clarity contains the complete workflow of data acquisition, peak calibration, reporting, and gas properties calculations based on supported norms. It is possible to perform summary calculations of gas properties from multiple signals and chromatograms.<ul><li>Calculates gas properties in compliance with internationally recognized standards ISO 6976-95, ASTM D 3588-98, GPA 2172-09 for Natural Gas or ASTM D 2421-02, ASTM D 2598-02, ISO 8973-97 / EN589-04 for Liquefied Petroleum Gas.</li><li>The gas properties can be calculated across multiple signals and even across multiple chromatograms.</li><li>It is possible to include additional norms based on customers feedback.</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?manufacturerItems=58&amp;search=NGA">NGA Extension</a> is an optional addition to <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/999">Clarity software</a>, it cannot be used as a standalone program.</li></ul><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Data_Apex_Clarity_NGA_Extension_a32a83147a.jpg" alt="DataApex -Clarity NGA Extension" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Data_Apex_Clarity_NGA_Extension_a32a83147a.jpg 245w," sizes="100vw" width="1212" height="767"><h4>Features - calculated properties according to norms</h4><h5>ISO 6976-95</h5><ul><li>Compression Factor (for real gas only)</li><li>Mean Molecular Weight</li><li>Relative Density</li><li>Density</li><li>Superior Calorific Value</li><li>Inferior Calorific Value</li><li>Wobbe Index</li></ul>ISO 6976-16 / ISO 6976-95 Natural gas: Calculation of calorific values, density, relative density, and Wobbe index from composition.<h5>ISO 8973-97 / EN589-04</h5><ul><li>Absolute Vapour Pressure (for Molar and Mass Percent only)</li><li>Gauge Vapour Pressure (for Molar and Mass Percent only)</li><li>Octane Number</li></ul>ISO 8973-97 / EN 589+A1: Standards for calculation methods for density and vapor pressure in liquefied petroleum gases.<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Data_Apex_Clarity_software_NGA_Natural_Gas_Analysis_Extension_2_5effa3549d.jpg" alt="DataApex: Clarity software - NGA (Natural Gas Analysis) Extension" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Data_Apex_Clarity_software_NGA_Natural_Gas_Analysis_Extension_2_5effa3549d.jpg 195w," sizes="100vw" width="1005" height="806"><h5>ASTM D 3588-98 and GPA 2172-09</h5><ul><li>Molar Mass</li><li>Molar Mass Ratio</li><li>Compressibility Factor</li><li>Relative Density</li><li>Ideal Heating Value (also in BTU - British Thermal Units)</li><li>Real Heating Value (also in BTU - British Thermal Units)</li></ul>ASTM D 3588-98: The standard practice for calculating heating values, compressibility factor, and relative density of gaseous fuels.GPA 2172-09: Calculation of gross/net heating values, relative density, and compressibility factor for natural gas mixtures from compositional analysis.<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Data_Apex_Clarity_software_NGA_Natural_Gas_Analysis_Extension_93e81ffce8.jpg" alt="DataApex: Clarity software - NGA (Natural Gas Analysis) Extension" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Data_Apex_Clarity_software_NGA_Natural_Gas_Analysis_Extension_93e81ffce8.jpg 176w," sizes="100vw" width="1023" height="905"><h5>ASTM ASTM D 2421-02 and D 2598-02</h5><ul><li>Vapor Pressure</li><li>Relative Density</li><li>Motor Octane Number</li></ul>ASTM D 2421-02: The standard practice for interconversion of analysis of C5 and lighter hydrocarbons to gas-volume, liquid-volume, or weight basis.ASTM D 2598-02: The standard practice for calculation of certain physical properties of liquefied petroleum (LP) gases from compositional analysis.<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Data_Apex_Clarity_software_NGA_Natural_Gas_Analysis_Extension_3_6e44e2d279.jpg" alt="DataApex: Clarity software - NGA (Natural Gas Analysis) Extension" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Data_Apex_Clarity_software_NGA_Natural_Gas_Analysis_Extension_3_6e44e2d279.jpg 176w," sizes="100vw" width="853" height="757"><h4>Specification</h4><ul><li>Part No.: A32</li><li>Related products: Clarity (p/n C50)<ul><li>Clarity Offline (p/n C59) GC and AS Control module (p/n A23 and A26)</li></ul></li></ul>

Clarity software - NGA (Natural Gas Analysis) Extension

This study investigates the thermal stability of polar compounds in crude oils using ultra-high-resolution FT–MS with electrospray ionization (ESI). By monitoring the MS profiles of 14 key compounds subjected to micropyrolysis at temperatures up to 500 °C, we aim to better understand their thermal behavior.A new "MS ratio" is introduced, based on ion abundance changes during thermal modification, and is compared to established GC–MS diagnostic ratios. The results demonstrate a correlation between the proposed MS ratio and classical thermal evolution indicators, providing a new approach for assessing crude oil maturity.<blockquote><h4>The original article</h4><h4><a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/10.1021/acs.energyfuels.4c03496">Exploratory Analysis of Crude Oil Thermal Evolution by Ultra-High-Resolution Mass Spectrometry</a></h4>Arquimedes M. S. Coutinho, Marília Gabriela A. Pereira, Pedro G. C. Lucena, Jhonnatas de C. Carregosa, Wenes R. da Silva, Danielle M. M. Franco, Gesiane da S. Lima, Boniek G. Vaz, Alberto Wisniewski and Jandyson M. SantosEnergy Fuels 2024, 38, 22, 21932–21940<a target="_blank" rel="noopener noreferrer" href="https://doi.org/10.1021/acs.energyfuels.4c03496">https://doi.org/10.1021/acs.energyfuels.4c03496</a><h6>licensed under <a target="_blank" rel="noopener noreferrer" href="https://creativecommons.org/licenses/by/4.0/">CC-BY 4.0</a></h6></blockquote>The chemical characterization of oils can be performed on the basis of the identification of biomarkers, which are compounds that allow inferences to be made concerning the geochemical features of oils, such as the type of original organic matter, the degree of thermal evolution, and the environmental origin. <a href="javascript:void(0);" aria-label="reference 3">(3)</a> Gas chromatography coupled with mass spectrometry (GC–MS) is the most common analytical technique used to identify biomarkers, enabling the calculation of diagnostic ratios to infer the degree of thermal evolution of the oil. <a href="javascript:void(0);" aria-label="reference 2 and 3">(2,3)</a> Additionally, the use of gas chromatography with flame ionization detection (GC–FID) is notable for its versatility and excellent response to hydrocarbons. Another valuable technique is comprehensive two-dimensional gas chromatography (GC × GC), which serves as an important tool for addressing coelution problems, a phenomenon commonly observed in the chromatographic analysis of oils. <a href="javascript:void(0);" aria-label="reference 4 and 5">(4,5)</a> The thermal evolution of an oil is a geochemical parameter that is related to its thermodynamic stability and depends upon the thermal stages in which it was formed as well as the temperature levels of its formation process. <a href="javascript:void(0);" aria-label="reference 2">(2)</a> The biomarker ratios most commonly used to evaluate thermal evolution are Ts/Tm, Ts/(Ts + Tm), and C32S/(S + R). <a href="javascript:void(0);" aria-label="reference 2 and 6 to 8">(2,6−8)</a> The compound 18α-22,28,30-trisnorneohopane (Ts) is more stable than 17α-22,29,30-trisnorhopane (Tm) at high temperatures; therefore, the Ts/Tm and Ts/(Ts + Tm) ratios increase with increasing degree of thermal evolution. <a href="javascript:void(0);" aria-label="reference 2 and 9">(2,9)</a> The same behavior occurs for the C32S/(S + R) ratio based on the ratio between the 17α(H),21β(H)-homohopane C32H56 isomers, involving conversion of the 22R isomer in the mixture of R and S isomers. <a href="javascript:void(0);" aria-label="reference 2 and 7">(2,7)</a>The thermal behavior of oils can be evaluated by pyrolysis, where thermal decomposition reactions of the material occur in an inert environment, with the resulting compounds being characterized and related to the original molecule. <a href="javascript:void(0);" aria-label="reference 10">(10)</a>Gas chromatography–mass spectrometry (GC–MS) is widely recognized as a fundamental technique for the analysis of hydrocarbon biomarkers of petroleum. Its significance is particularly evident in the separation of isomeric biomarkers, such as the previously mentioned Ts and Tm, allowing the determination of diagnostic ratios with high potential for inferring petroleum geochemical information. <a href="javascript:void(0);" aria-label="reference 11 and 12">(11,12)</a> Alternatively, ultra-high-resolution Fourier transform mass spectrometry (FT–MS) allows analysis to be performed by direct infusion of a simple oil solution into an electrospray ionization (ESI) source coupled to a mass analyzer, such as ion cyclotron resonance (ICR MS) or Orbitrap (Orbitrap MS) devices, enabling the detection and identification of thousands of components, in a single analysis and within only a few minutes. <a href="javascript:void(0);" aria-label="reference 3, 10 and 13 to 15">(3,10,13−15)</a>The main aim of this study was to evaluate the presence of typical compounds of the polar fraction of crude oils and to correlate them with data from micropyrolysis (Py) experiments, enabling the identification of potential biomarkers for use in geochemical thermal evolution diagnostics. The alternative analytical tool developed here is simpler and faster when compared to the classical biomarker ratios determined using GC–MS.<h3>Experimental</h3><h4>Analytical Micropyrolysis (Py)</h4>The 14 standard compounds described in <a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/suppl/10.1021/acs.energyfuels.4c03496/suppl_file/ef4c03496_si_001.pdf">Figure S1</a> of the Supporting Information were submitted to Py, according to the methodology of Maciel et al. <a href="javascript:void(0);" aria-label="reference 16">(16)</a> A 10 mg portion of each compound was inserted into a reactor tube with glass wool as an adsorbent material. The reactor tube was purged for 30 s with a 2 mL min–1 flow of N2, followed by heating to 500 °C in a Ni–Cr wire oven, resulting in a total reaction time of 3 min. The solvent used for final elution of the reactor tube contents was a methanol/toluene (1:1, v/v) mixture with a final volume of 1 mL. The solution obtained was analyzed by ESI(±) FT–MS.<h4>Ultra-High-Resolution Fourier Transform Mass Spectrometry (FT–MS)</h4>The FT–MS analyses were performed using an Orbitrap mass spectrometer (<a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?manufacturerItems=2&amp;search=Exactive+Plus">Exactive Plus, Thermo Scientific, U.S.A</a>.). The standard compounds, their Py products, and the crude oils were prepared by dissolution to a final concentration of 1 mg mL–1 in a mixture of toluene/methanol (1:1, v/v). Formic acid was added in a proportion of 0.1% and ammonium hydroxide in a proportion of 0.4% as ionization promoters for ESI(+) and ESI(−) analyses, respectively. The samples were introduced by a direct infusion. The operating conditions were a flow rate of 5 μL min–1, capillary voltage at –3.2 kV in ESI(−) mode and +4.0 kV in ESI(+) mode, capillary temperature of 280 °C, and N2 as sheath, auxiliary, and spare gases at 5, 5, and 2 (arbitrary units), respectively.The acquisition and interpretation of mass spectra were performed using <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?manufacturerItems=2&amp;search=Xcalibur+2.0">Xcalibur 2.0 software</a> (Thermo Scientific, U.S.A.), in the m/z range of 100–1000, which in a total of 100 μscans were accumulated to obtain the final average mass spectrum. The software determined the exact mass, inferring molecular formulas, indicating the assignment error for each molecular formula, providing double bond equivalent (DBE) values, and the total abundance of ions that were used in the MS ratio proposed. Confirmation of peak attribution considered agreement between the experimental and theoretical m/z values together with the isotopic pattern.Sequential mass spectrometry analyses (MS/MS) were performed by FT-ICR MS (<a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?manufacturerItems=10&amp;search=solariX+9.4+T">solariX 9.4 T</a>, Bruker Daltonics, Germany), using ESI(−) ionization mode and a collision energy of 25 eV, for specific ions from the Py product of the 2,6-dimethyl-4-pyridinol standard compound. The ESI conditions of the FT ICR–MS/MS analysis were analogous to those described above for the Orbitrap FT–MS analyses.<h4>Analysis by GC-MS</h4>Crude oil samples (5 g) were fractionated into saturate, aromatic, resin, and asphaltene (SARA) compounds, according to the conditions of Santos et al. <a href="javascript:void(0);" aria-label="reference 17">(17)</a> Briefly, n-heptane (in the proportion of 30 mL/g of crude oil) was added to the crude oil sample, and the mixture was refluxed for 1 h. Subsequently, the mixture was cooled and stored in the dark overnight, resulting in precipitation of the asphaltenes. The maltene fractions soluble in n-heptane were separated using open-column chromatography (3 × 40 cm) after previously being adsorbed on activated neutral alumina (80–200 mesh, Brockmann I, Sigma-Aldrich, Steinheim, Germany). Cyclohexane was used to elute the saturated fraction, which was analyzed by GC–MS, using a gas chromatography/triple quadrupole mass spectrometry system (<a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?manufacturerItems=3&amp;search=TQ8040">GCMS-TQ8040</a>, Shimadzu, Japan).GC–MS was operated in electron ionization (EI) mode, following the conditions of Carregosa et al. <a href="javascript:void(0);" aria-label="reference 18">(18)</a> Briefly, the chromatographic separation was performed with a SH-RTX5SilMS capillary column [crossbond 1,4-bis(dimethylsiloxy)phenylene dimethylpolysiloxane, 30 m × 0.25 mm inner diameter, 0.25 μm film thickness, Restek, U.S.A.]. A 1 μL volume of the solution was injected in the splitless mode. The injector temperature was 300 °C. The oven temperature was programmed from 70 to 325 °C, at 3 °C min–1, resulting in a total chromatographic run time of 85 min. Helium (99.995% purity) was used as the carrier gas at a constant flow rate of 1 mL min–1. The mass spectrometer ion source and interface temperatures were 280 and 290 °C, respectively. The collision gas was Ar (99% purity), and the collision energy was set at 12 eV.Multiple reaction monitoring (MRM) GC–MS analysis was performed to identify terpane and sterane compounds that could be employed as thermal evolution biomarkers. The m/z transitions monitored were m/z 370 &gt; 191, to calculate Ts/Tm and Ts/(Ts + Tm) ratios, and m/z 412 &gt; 191, to calculate C32S/(S + R) ratios.<h3>Results and Discussion</h3><h4>&nbsp;ESI(−) FT–MS of the Crude Oils</h4>The six crude oils analyzed by ESI(−) FT–MS presented a complex chemical mixture, with a wide range of polar compounds, as also described by Santos et al. <a href="javascript:void(0);" aria-label="reference 17">(17)</a> A representative MS spectrum is shown for the AL crude oil (<a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/10.1021/acs.energyfuels.4c03496#fig4" data-tab="pane-pcw-Figures" id="">Figure 4</a>a), with expansion to visualize the deprotonated ions of 2,6DPO (<a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/10.1021/acs.energyfuels.4c03496#fig4" data-tab="pane-pcw-Figures" id="">Figure 4</a>b) and 1DP (<a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/10.1021/acs.energyfuels.4c03496#fig4" data-tab="pane-pcw-Figures" id="">Figure 4</a>c), to highlight that only the standard compound and its 1DP product from Py were naturally present in the chemical composition of the oil.<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Energy_Fuels_2024_38_22_21932_21940_Exploratory_Analysis_of_Crude_Oil_Thermal_Evolution_by_Ultra_High_Resolution_Mass_Spectrometry_Figure_4_832bae4e51.jpeg" alt="Energy Fuels 2024, 38, 22, 21932–21940 - Exploratory Analysis of Crude Oil Thermal Evolution by Ultra-High-Resolution Mass Spectrometry - Figure 4. ESI(−) FT–MS spectrum of (a) AL, with expansions at (b) m/z 121–123, highlighting 2,6DPO, and (c) m/z 241, highlighting 1DP." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Energy_Fuels_2024_38_22_21932_21940_Exploratory_Analysis_of_Crude_Oil_Thermal_Evolution_by_Ultra_High_Resolution_Mass_Spectrometry_Figure_4_832bae4e51.jpeg 99w," sizes="100vw" width="1600" height="2528">The ESI(−) FT–MS data for all of the crude oils are shown in <a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/suppl/10.1021/acs.energyfuels.4c03496/suppl_file/ef4c03496_si_001.pdf">Figures S2</a>–<a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/suppl/10.1021/acs.energyfuels.4c03496/suppl_file/ef4c03496_si_001.pdf">S6</a> of the Supporting Information for the CA, PI, SE, O3, and O16 samples, respectively. The presence of ions corresponding to 2,6DPO and its 1DP product from Py was found for all of the crude oils analyzed. The m/z, molecular formula, DBE, and structures are summarized in <a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/10.1021/acs.energyfuels.4c03496#tbl2" data-id="tbl2">Table 2</a>.<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Energy_Fuels_2024_38_22_21932_21940_Exploratory_Analysis_of_Crude_Oil_Thermal_Evolution_by_Ultra_High_Resolution_Mass_Spectrometry_Table_2_6367dc796b.jpg" alt="Energy Fuels 2024, 38, 22, 21932–21940 - Exploratory Analysis of Crude Oil Thermal Evolution by Ultra-High-Resolution Mass Spectrometry - Table 2. ESI(−) FT–MS Data for the Six Crude Oils Related to the 2,6DPO and 1DP Compounds" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Energy_Fuels_2024_38_22_21932_21940_Exploratory_Analysis_of_Crude_Oil_Thermal_Evolution_by_Ultra_High_Resolution_Mass_Spectrometry_Table_2_6367dc796b.jpg 176w," sizes="100vw" width="814" height="722">Both compounds were naturally present in all of the crude oils but in different abundances, reinforcing that a relation between the abundances of the ions could be explored in the geochemical context of thermal evolution.<h3>Conclusion</h3>The thermal behaviors of 14 typical petroleum compounds were evaluated on the basis of ESI(±) FT–MS analyses, to identify a potential geochemical biomarker of thermal evolution among the polar compounds present in the oils. It was found that pyrolysis of 2,6-dimethyl-pyridin-4-ol (2,6DPO) led to the formation of product ions, which were also observed in the FT–MS analyses of the crude oils. MS/MS analysis identified the main thermal product as 2,2-[(ethene-1,2-diyl)]bis(6-methylpyridin-4-ol), denoted 1DP. These ions were used in a proposed indicator, denoted the MS ratio, which could be used to evaluate the degree of thermal evolution of oils based on FT–MS analysis. The resulting MS ratio values were directly correlated with the values of classical diagnostic ratios [Ts/Tm, Ts/(Ts + Tm), and C32S/(S + R)], obtained by GC–MS, and showed the same order of thermal evolution for the six crude oils evaluated. Therefore, the MS ratio is a tool that can be used to infer the thermal evolution of oils, focusing on the polar compounds, as an alternative to the traditional methods based on GC–MS, with the advantages of simpler direct analysis and faster data acquisition. Furthermore, the MS ratio offers potential advancements in geochemical research by enhancing the tracking of polar molecules, which are often neglected in traditional biomarker analysis. This method has practical implications for geochemical studies, enabling rapid and accurate evaluations of oil maturity degrees.

Exploratory Analysis of Crude Oil Thermal Evolution by Ultra-High-Resolution Mass Spectrometry

Our Library never stops expanding. What are the most recent contributions to LabRulezGCMS Library in the week of 17th February 2025? Check out new documents from the field of the gas phase, especially GC and GC/MS techniques!<blockquote>👉 <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library">SEARCH THE LARGEST REPOSITORY OF DOCUMENTS ABOUT GCMS AND RELATED TECHNIQUES</a></blockquote><blockquote>👉 Need info about different analytical techniques? Peek into <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library">LabRulezLCMS</a> or <a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/library">LabRulezICPMS</a> libraries.</blockquote>This week we bring you application notes by Agilent Technologies&nbsp; and Shimadzu and product spotlight by Thermo Fisher Scientific!<h4>1. Agilent Technologies: Extractable Pollutants from Microplastics to Vegetables: Incorporation to the Food Chain</h4>Using static headspace GC/MS with the Agilent <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?manufacturerItems=1&amp;search=8890%2F5977B">8890 GC and 5977B GC/MSD</a><ul><li>Application note</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/an_extractable_pollutants_from_microplastics_to_vegetables_5994_7882en_agilent_5b4df39dff.pdf">Full PDF for download</a></li></ul>Most studies of organic pollutants in vegetables focus on persistent organic pollutants (POPs)10,11, which are extracted from samples and usually monitored by liquid chromatography (LC).12 However, the accumulation of MP-associated pollutants in vegetables has hardly been evaluated.This application note presents:<ol><li>A developed and validated approach to the targeted and untargeted analyses of MP-associated pollutants found in vegetables</li><li>Quantitation of MP pollutants</li><li>Assessment of the influence of vegetable type (edible- versus nonedible-roots) on the intake of MP-associated pollutants</li><li>The accumulation and environmental migration pathways of the MP pollutants</li></ol>In this application note, an <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?manufacturerItems=1&amp;search=SHS-GC%2FMS">SHS-GC/MS</a> method involving a static headspace coupled to an 8890 GC and 5977B GC/MSD was used for the evaluation of volatile extractables from plastic residues present in vegetable matrices. This technique is well suited to extract volatile compounds from different samples due to its simplicity, automation, speed, low cost, and minimal sample preparation requirements.13–15 Additionally, the application of MS in combination with a spectral deconvolution and retention indices (RIs) enabled advanced detection and identification of volatile MPassociated pollutants in vegetable matrices.&nbsp;<h4>Conclusion</h4>A straightforward, reliable, and robust SHS-GC/MS methodology using an Agilent 8890 GC and an Agilent 5977B GC/MSD was developed to identify and quantify plasticassociated pollutants in vegetable samples. The method represents a preliminary approach to assess the impact of agricultural MP contamination on food. The obtained data add new information to the mobility of MP leachates from agricultural soils to vegetables. The application of chemometrics to the dataset acquired from the SHS-GC/MS analysis has demonstrated that the accumulation of these organic pollutants was higher in edibleroot than nonedible-root vegetables. The main contributors to this differentiation were 2,4-di-tert-butylphenol, cumene, 2-tert-butyl-4 methylphenol, and 2,4-dimethylphenol, which are chemicals associated with plastic contamination. Specifically, cumene may be related to polystyrene (PS) pollution.A total of 92 putative compounds were accurately identified using spectral deconvolution retention indices (RIs). In the samples, plastic-associated compounds were quantified. Their contents varied from 0.14 to 28,800 ng/g for 2,4-di-tert-butylphenol and p,α-dimethylstyrene, respectively. The presence of phenylacetaldehyde in all the samples, as well as styrene, cumene, and p,α-dimethylstyrene in some of them, indicated PS contamination. Other compounds found in the studied vegetables, such as xylene isomers and ethylbenzene, highlighted potential contamination of other polymeric materials like polyvinyl chloride (PVC) or polyethylene terephthalate (PET).<h4>2. Shimadzu: Analysis of Essential Oil Using GC-MS/FID Detector Splitting System</h4><ul><li>Application note</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/an_01_00819_en_c5c92dcd13.pdf">Full PDF for download</a></li></ul><h5>User Benefits</h5><ul><li>The detector splitting system allows for simultaneous acquisition of MS and FID data in a single measurement.</li><li>Even complex samples can undergo simplified statistical analysis using the <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?manufacturerItems=3&amp;search=eMSTAT+Solution">eMSTAT SolutionTM</a>.</li><li>The combination of the compact <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?manufacturerItems=3&amp;search=GC-2050">BrevisTM GC-2050</a> and <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?manufacturerItems=3&amp;search=GCMS-QP2050">GCMS-QP2050</a> enables space-saving in the laboratory.</li></ul>In this application, five types of Hinoki oils, including Hinoki oil made by our company and Hinoki oils from different regions, were analyzed using the detector splitting system between MS and FID. The results from MS were compared using eMSTAT Solution to analyze the composition of the components. Additionally, the quantification of δ Cadinene, an important aromatic component that is a sesquiterpene was conducted using FID, which showed high calibration linearity over a wide concentration range. Furthermore, with a compact width of approximately 63 cm, the device configuration of Brevis GC-2050 + GCMS-QP2050 not only contributes to space-saving in the lab but also demonstrates high analytical performance.<h5>Essential Oil Analysis Using GC-MS/FID</h5>In quality control (QC) of fragrances like Hinoki oil, where a wide concentration range is typically expected, GC-FID, which provides detector response over a broad range, is commonly used. By comparing the chromatogram shapes of product samples obtained during the production process with approved reference samples, the component profile is confirmed. However, in the case of Hinoki oil containing numerous components, qualitative analysis of each peak becomes challenging with an FID detector. Therefore, by using the detectorsplitting system between MS and FID, it is possible to obtain data from both MS and FID simultaneously in a single measurement. This allows for the usual confirmation of chromatogram shapes with FID and enables qualitative analysis with MS when unknown components are detected.<h5>System Configuration and Analysis Conditions</h5>The system configuration and analysis conditions are shown in Table 1 and 2, respectively In this analysis, SMI (Smart Micro Inert) FLOW DEVICE 2-Way Splitter for detector splitting was used (Fig. 1). The SMI FLOW DEVICE is a capillary flow device for analysis with features such as low leakage, low dead volume, low heat capacity, and inertness. This allows for the analysis of highly adsorptive components. We adjusted the inner diameter of the resistors used for MS/FID detector Splitting, as well as the pressure of the AUX-APC (Digital Flow Controller), to set the split ratio at approximately 1:3 for MS:FID. By using eMSTAT Solution for analysis, we visually grasped the differences in component characteristics of each Hinoki oil and identified the compounds contributing to those differences.<h4>Conclusion</h4>Five different types of Hinoki oils were analyzed using a detector splitting system with MS and FID. When conducting multivariate analysis with the results from MS using eMSTAT Solution, it was possible to visually capture the differences in component characteristics. It was revealed that (-)-Borneol is a characteristic component of Shimadzu oil. Additionally, accurate quantification of δ-Cadinene, which varies significantly in concentration among samples, was achieved using FID.<h4>3. Thermo Fisher Scientific: Fully automated method implementation for compliant analysis of polychlorinated dibenzodioxins/furans by GC-MS/MS</h4><ul><li>Other</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/sl_003541_gc_ms_eworkflow_dioxin_sl003541_na_en_9f48797bef.pdf">Full PDF for download</a></li></ul>Performance-based methodology for dioxin analysis is applied within the EU to ensure accurate reporting of dioxin levels within food and feed. Results are evaluated according to strict quality control and reporting criteria. For analytical testing laboratories, this often means a significant time investment for adoption and implementation of the methodology for dioxin analysis, as well as a requirement for highly skilled operators. Even for laboratories experienced with GC-MS-based test procedures, the addition of dioxin testing to the overall portfolio is demanding. To simplify this process, a dedicated eWorkflow™ template is available within the Thermo Scientific™ <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?manufacturerItems=2&amp;search=chromeleon">Chromeleon™</a> Chromatography Data System. This eWorkflow template is available for the Thermo Scientific™ <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?manufacturerItems=2&amp;search=TSQ+9610">TSQ™ 9610 </a>triple quadrupole GC-MS/MS system and is free to download from the Thermo Scientific™ AppsLab™ Library of Analytical Applications (Dioxin eWorkflow).&nbsp;Processing methods within the Dioxin eWorkflow template use isotopic dilution for quantitation, allowing users to perform data acquisition and real-time quantitation within the same software. Spiking levels of both syringe and internal standard can be defined per injection, permitting samples spiked with different levels of internal or syringe standard concentration to be analyzed in a single sequence. This can be seen in Figure 3 where internal standard concentration level within the sequence is defined at different levels for calibration standards (i.e., PCDD/F CS1), check standards (LOQ, LOQ/2, LOQ/4), and blank/sample injections (Sample).The Dioxin eWorkflow template allows analytical testing laboratories to easily implement compliant analytical methodology for dioxin analysis. It delivers validated data acquisition/processing methods and reporting templates for dioxin analysis, helping remove time-consuming steps around method development and data processing.Included within the Dioxin eWorkflow template:<ul><li>Injection sequence templates with pre-optimized analytical parameters for method injection and data acquisition.</li><li>Incorporation of isotopic dilution quantitation, removing the need for additional software or script writing to perform data calculations.</li><li>Interactive tables and charts to facilitate quick data evaluation for compliance purposes.</li><li>Fully customizable data evaluation and report layout templates based on the analyst’s needs.</li></ul>

News from LabRulezGCMS Library - Week 8, 2025

In the week from February 17, the following webinars await you in the field of gas / solid phase and especially Raman, FTIR, GC and GC/MS.<blockquote><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinars">👉 DETAILS AND REGISTRATION IN THE WEBINARS SECTION</a>👉 Search and filter in the largest global database with over 4 000 GC, LC, MS and spectroscopy webinars.</blockquote><h5 data-start="151" data-end="272">1. GERSTEL: Determination of PFAS in Various Sample Types, including Air, Water, and Food, Using GC-MS or LC-MS</h5><ul data-start="274" data-end="328"><li data-start="274" data-end="313">Tuesday, February 18, 2025, 20:00 CET</li><li data-start="314" data-end="328"><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4734">Registration</a></li></ul>Are you looking for PFAS in air, water, or food samples? Discover how to automate analytical methods for PFAS determination, including ASTM D8591-24, EPA methods 533, 537.1, and 1633, and FDA method C-010.03.<h5 data-start="540" data-end="632">2. GERSTEL: Precise Results Within Seconds – The Future of MOSH/MOAH Data Analysis</h5><ul data-start="634" data-end="690"><li data-start="634" data-end="675">Wednesday, February 19, 2025, 10:00 CET</li><li data-start="676" data-end="690"><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4641">Registration</a></li></ul>Discover the GERSTEL ChroMOH software, our powerful evaluation software for MOSH/MOAH data, in our informative webinar!<h5 data-start="813" data-end="928">3. New Food Magazine/Bruker: Enhancing Food Safety Labs with Rapid Detection of Salmonella, Listeria, and Moulds</h5><ul data-start="930" data-end="986"><li data-start="930" data-end="971">Wednesday, February 19, 2025, 16:00 CET</li><li data-start="972" data-end="986"><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4723">Registration</a></li></ul>This webinar focuses on advanced methodologies for detecting microorganisms, including rapid techniques such as MALDI-TOF MS and FTIR-spectroscopy.<h5 data-start="1137" data-end="1194">4. Agilent Technologies: Molecular Spectroscopy</h5><ul data-start="1196" data-end="1251"><li data-start="1196" data-end="1236">Thursday, February 20, 2025, 04:00 CET</li><li data-start="1237" data-end="1251"><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4673">Registration</a></li></ul>In this second session, we will talk about the analysis of microplastics in the environment and food.

Webinars LabRulezGCMS Week 8/2025

In the week from February 24, the following webinars await you in the field of gas / solid phase and especially Raman, FTIR, GC and GC/MS.<blockquote><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinars">👉 DETAILS AND REGISTRATION IN THE WEBINARS SECTION</a>👉 Search and filter in the largest global database with over 4 000 GC, LC, MS and spectroscopy webinars.</blockquote><h5>1. Agilent Technologies: Detecting Microplastics in Cannabis: An Analysis Using LDIR Spectroscopy</h5><ul data-start="167" data-end="214"><li data-start="167" data-end="201">Tu, 25.2.2025</li><li data-start="202" data-end="214"><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/2772">Registration</a></li></ul>Detecting Microplastics in Cannabis: An Analysis Using LDIR Spectroscopy.<h5>2. Separation Science/Biotage: Automated Sample Preparation for Multi-Residue Pesticide Analysis by LC-MS and GC-MS</h5><ul data-start="395" data-end="443"><li data-start="395" data-end="430">We, 26.2.2025</li><li data-start="431" data-end="443"><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4724">Registration</a></li></ul>Learn how Biotage's automated preparation workflow can analyze the entire panel and produce results equivalent to manual preparation.<h5>3. LECO: Detailed Hydrocarbon Type Analysis of Aviation Fuels: Navigating the Challenges of Evolving Feed Stocks</h5><ul data-start="720" data-end="768"><li data-start="720" data-end="755">We, 26.2.2025</li><li data-start="756" data-end="768"><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4687">Registration</a></li></ul>This webinar will review both historical and contemporary analytical methods used for HTA, with a focus on the evolving challenges associated with achieving accurate identification and quantification with GCxGC<h5>4. Wiley: Advances in Spectral Identification: SmartSpectra, Classifications, &amp; More!</h5><ul data-start="720" data-end="768"><li data-start="720" data-end="755">We, 26.2.2025</li><li data-start="756" data-end="768"><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4789">Registration</a></li></ul>This webinar covers the latest advances in spectral analysis, including Wiley’s KnowItAll models, SmartSpectra, and functional group analysis tools.

Webinars LabRulezGCMS Week 9/2025

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Since 1991 DataApex develops and manufactures chromatography data stations. DataApex is constantly striving to provide users with efficient and up-to-date tools for chromatography data processing.

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ChromSolutions Ltd was formed in 2004 and has a wealth of experience in sample preparation for chromatography and spectroscopy techniques. With over 120 years of collective experience ChromSolutions offer an independent source of advice and solutions for modern analytical challenges.

Webinars LabRulezGCMS Week 9/2025

Natural Gas Analyser C - Quick Reference Guide

News from LabRulezGCMS Library - Week 8, 2025

Clarity software - NGA (Natural Gas Analysis) Extension

Exploratory Analysis of Crude Oil Thermal Evolution by Ultra-High-Resolution Mass Spectrometry

Webinars LabRulezGCMS Week 8/2025

Natural Gas Analyser B - Quick Reference Guide

Pavel Plevka: I only give my team colleagues projects that I would be happy to work on myself

A Winning Lab

News from LabRulezGCMS Library - Week 7, 2025

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10th EuChemS Chemistry Congress (ECC10)

LECO Training Course Pegasus BT/BT4D BTX/BTX4D

Agilent Innovation Tour 2026

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Helium, PFAS & Recycled Plastics: Addressing Key Challenges in Industrial Laboratories

Microplastics Analysis You Can Defend: From Method to Results

Expert Answers: GC Troubleshooting and Method Development