<p><strong>🎤 Presenter:</strong> Masaaki Ubukata (JEOL Ltd.)</p><p>💾 <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/O_7_Masaaki_Ubukata_2_56a67fdf00.pdf"><strong>PDF presentation</strong></a></p><h3><strong>Abstract</strong></h3><p><strong>Since aroma components in food comprise numerous compounds, comprehensive two-dimensional gas chromatography–mass spectrometry (GCxGC-MS) is an effective technique. In GCxGC-MS, compound identification is commonly performed by searching mass spectral databases using electron ionization (EI). However, many compounds are often not registered in these databases. These require manual structural analysis, which can be difficult. To address the difficulty of manual structural analysis, we developed a structural elucidation method using machine learning-based mass spectral prediction. The predicted mass spectra can be used as a database, enabling structural estimation in the same way as conventional database searching. Furthermore, in this method, molecular formulas obtained from soft ionization (SI) data are used to narrow down candidate structures. However, a limitation was that multiple molecular formula candidates often remained. To overcome this, we also developed a technique to rank candidate formulas using a machine learning model. In this study, we report an application of the above method to the analysis of aroma compounds in spices by SPME-GCxGC-TOFMS.</strong></p><p>In total, 518 compounds were detected by GCxGC-TOFMS. Integrated analysis using both EI and SI data enabled reliable identification of key aroma constituents of cardamom, including monoterpenes, sesquiterpenes, and furans. Compound annotation was based on combined evidence from NIST database searching, retention index, molecular ion and isotope information from SI, and accurate fragment masses from EI. When multiple candidate formulas were obtained, our machine learning model ranked them, allowing selection of the most plausible result. Even for database-unregistered compounds, molecular formulas and tentative structures could be estimated.</p><h3><strong>Video Transcription</strong></h3><p>Hello everyone, my name is Masaki Ubukata from Tokyo, Japan. Thank you for the opportunity to present our latest developments. In my previous presentation, I introduced our artificial intelligence–based structure analysis functionalities integrated into our software platform. Today, I will provide an updated overview of these AI-driven technologies, including a newly developed model for chemical formula recommendation, followed by a demonstration of metabolomics applications enabled by these tools.</p><p>Metabolomics focuses on the comprehensive analysis of small molecules generated through biological processes. In this context, the term “small molecules” represents a key analytical focus. Both GC-MS and LC-MS are widely used in metabolomics; however, GC-MS continues to offer significant advantages for analyzing low-molecular-weight metabolites. Comprehensive separation strategies such as GC×GC are particularly beneficial for resolving complex metabolomic samples. Furthermore, trimethylsilyl (TMS) derivatization remains a gold-standard sample preparation approach in GC-MS-based metabolomics workflows.</p><p>Qualitative GC-MS analysis typically involves multiple stages, including sample introduction, chromatographic separation, compound extraction, and final identification. Database searching, particularly using the NIST spectral library, is standard practice. However, a major challenge arises when compounds are not present in available databases. Manual interpretation of mass spectra can address this issue but is time-consuming and requires substantial expertise. This limitation motivated the development of our AI-based identification technologies, which aim to facilitate the characterization of unknown compounds beyond conventional database coverage.</p><p>To address this need, we developed a machine-learning-driven predicted electron ionization (EI) mass spectral database. Our high-resolution GC time-of-flight platform provides resolving power exceeding 30,000 and mass accuracy down to 1 ppm, combined with multiple ionization techniques including EI, chemical ionization (CI), photoionization (PI), and field ionization (FI). The latter three approaches provide softer ionization conditions, enabling reliable detection of molecular ions. The accompanying AI software incorporates a database containing over 200 million predicted EI spectra, generated through deep-learning models. Recent software updates also support comprehensive GC×GC data processing.</p><p>The workflow integrates both EI and soft-ionization data. Initial steps involve database matching, fragment-ion analysis using accurate-mass spectral information, and molecular-ion determination from soft-ionization measurements. When these results are consistent, compound identification can be achieved with high confidence. If discrepancies occur, AI-based structure elucidation is performed. In this stage, molecular-formula information is used to narrow candidate structures among millions of possible compounds. The system simultaneously evaluates substructural features, predicted spectra, and retention indices, enabling identification even for previously unknown compounds.</p><p>Two AI models underpin the spectral library: one predicts EI mass spectra from molecular structures, while the other predicts chromatographic retention indices. By combining predicted spectra and retention information for more than 200 million compounds—including structures sourced from public databases and in-silico-generated chemical spaces—we created a comprehensive AI-assisted identification framework. Validation studies conducted since 2022 demonstrate continuous improvements in model performance, with average cosine similarity between predicted and measured spectra increasing from 0.72 in early versions to 0.86 in the latest release.</p><p>Despite these advances, determining the correct molecular formula can still present challenges, particularly when multiple candidate compositions are possible. To address this, we developed an additional AI model that estimates probability distributions for elemental composition directly from mass spectral data. This model evaluates isotopic patterns, fragment masses, and elemental likelihoods, thereby guiding users toward the most probable molecular formula prior to library searching. As a result, analytical workflows can proceed efficiently without manual bottlenecks.</p><p>Finally, we demonstrate the application of these technologies in metabolomics. Using GC×GC-TOFMS with combined EI and FI ionization, we analyzed human cancer cell metabolites in collaboration with Professor Tugawa at Tokyo University of Agriculture and Technology. A novel metabolite, not listed in conventional databases, was successfully identified using our AI-assisted workflow. From more than 8,000 detected compounds, the system narrowed candidates to structural isomers with identical molecular formulas, correctly ranking the true compound as the top candidate. This example highlights the capability of AI-driven identification for real-world unknown metabolite analysis.</p><p>In conclusion, our platform integrates large-scale predicted spectral libraries, molecular-formula estimation models, and advanced chromatographic separation techniques to enhance confidence in GC-MS qualitative analysis. These combined technologies offer significant benefits for metabolomics and other applications requiring robust unknown-compound identification.</p><blockquote><p><strong>This text has been automatically transcribed from a video presentation using AI technology. It may contain inaccuracies and is not guaranteed to be 100% correct.</strong></p></blockquote>

Structural elucidation using GC×GC-TOFMS and machine learning (Masaaki Ubukata, MDCW 2026)

<p><strong>Visit the LabRulez booth at </strong><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/events/871"><strong>analytica 2026</strong></a><strong> in Munich, 24. - 27. March 2026! You can find us in Hall A1, Booth A1.506. At the booth, you will be able to explore live demonstrations of how the LabRulez portals work and see selected analytical instruments from our pre-owned marketplace section.</strong></p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Lab_Rulez_at_Analytica_2026_Floor_plan_55e1057e03.jpg" alt="LabRulez at Analytica 2026: Hall A1 Floor Plan and Booth Location" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Lab_Rulez_at_Analytica_2026_Floor_plan_55e1057e03.jpg 245w," sizes="100vw" width="1516" height="881"></p><h3><strong>Would you like to learn how the LabRulez portals work?</strong></h3><p>➡︎ <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/"><strong>LabRulezLCMS</strong></a><br>➡︎ <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/"><strong>LabRulezGCMS</strong></a><br>➡︎ <a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/"><strong>LabRulezICPMS</strong></a></p><ul><li>A <strong>unique online solution</strong> for <strong>your marketing</strong></li><li>A <strong>targeted audience</strong> from the <strong>analytical chemistry community</strong></li><li><strong>Modern technologies</strong> and a unique concept</li><li><strong>Design optimized for most smart devices</strong> – PC, mobile, and tablet</li><li><strong>Advanced statistical tools</strong> fully available to users</li></ul><h3><strong>Services Offered</strong></h3><h4><strong>News + Company Updates</strong></h4><ul><li>Publish <strong>news related to your instrumentation, applications, services, events, job openings</strong>, and more</li><li><strong>News is shared</strong> both on our <strong>portals</strong> and across our <strong>social media channels</strong></li></ul><h4><strong>Library – All Documents in One Place</strong></h4><ul><li><strong>Applications, posters, presentations, technical articles, brochures, specifications</strong></li><li><strong>Fas</strong>t and <strong>advanced search</strong> capabilities</li><li>Over <strong>32,000 documents</strong> currently available in our database</li></ul><h4><strong>Webinars</strong></h4><ul><li><strong>Upcoming and on-demand webinars</strong> from the field of analytical chemistry</li><li>More than <strong>5,500 webinars</strong> covering chromatography, mass spectrometry, and spectroscopy</li></ul><h4><strong>Careers</strong></h4><ul><li><strong>Targeted job</strong> listings in <strong>analytical chemistry</strong></li><li>Clear filtering by specialization or location</li><li><strong>Increased visibility for job postings</strong></li></ul><h4><strong>Companies</strong></h4><ul><li><strong>Company profile</strong> with key information and contacts</li><li><strong>Integration of all your activities on our portal:</strong> News, Library documents, Webinars, Upcoming Events, Careers, and mentions by partners or customers</li><li><strong>Connection to your Products </strong>listed on LabRulez portals</li></ul><h4><strong>Products and Services</strong></h4><ul><li>Comprehensive <strong>overview of instrumental techniques and services</strong></li><li>Targeting the analytical chemistry community and customers in the growing online environment</li></ul><h4><strong>Marketplace</strong></h4><ul><li><strong>Buying and selling pre-owned analytical equipment</strong></li><li>We purchase analytical instrumentation of all brands and ages</li><li><strong>Sell your equipment through LabRulez</strong></li><li>Request and purchase <strong>complete systems, modules</strong>, or <strong>spare parts</strong> with warranty and service</li></ul><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Lab_Rulez_at_analytica_2026_bazar_7edf4a0872.jpg" alt="LabRulez at analytica 2026" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Lab_Rulez_at_analytica_2026_bazar_7edf4a0872.jpg 88w," sizes="100vw" width="1600" height="2844"></p><h3><strong>What Will Be on Display at Our Booth?</strong></h3><p>Come and explore selected spare parts and modules from our marketplace section. These include both new, tested, and pre-owned items.</p><h4><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/bazaar"><strong>LabRulezLCMS Marketplace</strong></a></h4><p><strong>Spare parts for LC/MS:</strong></p><ul><li><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/bazaar?category=378"><strong>Vacuum turbo pumps for LC/MS</strong></a></li></ul><p><strong>Spare parts for HPLC:</strong></p><ul><li><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/bazaar?category=397"><strong>Degassers for HPLC/UHPLC</strong></a></li><li><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/bazaar?category=368&amp;search=valve"><strong>Automatic valves for HPLC</strong></a></li><li>HPLC components for Agilent 1100, 1200, and 1260 Infinity II series</li></ul><p><strong>Consumables:</strong></p><ul><li><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/bazaar?category=377"><strong>HPLC lamps</strong></a></li><li><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/bazaar?category=48"><strong>HPLC columns</strong></a></li></ul><h4><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/bazaar"><strong>LabRulezGCMS Marketplace</strong></a></h4><p><strong>Spare parts for GC/MS:</strong></p><ul><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/bazaar?category=367&amp;search=turbo"><strong>Turbo pumps for GC/MS</strong></a></li></ul><p><strong>Spare parts for GC:</strong></p><ul><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/bazaar?category=366&amp;search=EPC"><strong>EPC modules</strong></a></li></ul><p><strong>Sample injection</strong></p><ul><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/bazaar/432"><strong>Autosampler 7693A for GC</strong></a></li></ul><p><strong>Consumables:</strong></p><ul><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/bazaar?category=7"><strong>GC columns </strong></a>and selected accessories</li></ul>

LabRulez at analytica 2026

<p><strong>Our Library never stops expanding. What are the most recent contributions to LabRulezGCMS Library in the week of 23rd March 2026? Check out new documents from the field of the gas phase, especially GC and GC/MS techniques!</strong></p><blockquote><p><span style="font-size:20px;">👉 </span><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library"><span style="font-size:20px;"><strong>SEARCH THE LARGEST REPOSITORY OF DOCUMENTS ABOUT GCMS AND RELATED TECHNIQUES</strong></span></a></p></blockquote><blockquote><p><strong>👉 Need info about different analytical techniques?</strong> Peek into <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library"><strong>LabRulezLCMS</strong></a> or <a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/library"><strong>LabRulezICPMS</strong></a> libraries.</p></blockquote><p>This week we bring you application notes by <strong>Agilent Technologies, Shimadzu, </strong>and<strong> Thermo Fisher Scientific </strong>and presentation by<strong> MDCW / Mount Royal University!</strong></p><h3><strong>1. Agilent Technologies: Analysis of Epichlorohydrin in Drinking Water</strong></h3><p><strong>Using the Tekmar Atomx XYZ P&amp;T, </strong><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=10&amp;search=8890"><strong>Agilent 8890 GC</strong></a><strong>, and </strong><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=10&amp;search=5977C"><strong>Agilent 5977C GC/MSD</strong></a></p><ul><li>Application note</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/an_epichlorohydrin_analysis_drinking_water_5994_8787en_agilent_9708db9a54.pdf"><strong>Full PDF for download</strong></a></li></ul><p>The Tekmar Atomx XYZ is Teledyne LABS' most advanced P&amp;T system and is based on the time-tested Atomx instrument platform. The concentrator's efficient trap cooling design reduces sample cycle time by as much as 14% over the previous model. Combined with its 84-position soil and water autosampler, the result is more samples tested per 12-hour period. An innovative moisture control system (MCS) improves water vapor removal, thereby reducing peak interference and increasing GC column life span. In addition to other refinements, the Atomx XYZ incorporates a precision-machined valve manifold block to reduce potential leak sources and ensure the system is both reliable and robust.</p><h4><strong>Conclusion&nbsp;</strong></h4><p>This study demonstrates the capability of the Teledyne LABS Tekmar Atomx XYZ P&amp;T concentrator to process low‑level ECH in drinking water samples, with detection performed using an Agilent&nbsp;8890 GC and Agilent 5977C GC/MSD. The linearity of the calibration curve from 10 to 500&nbsp;ppt passed method requirements, including verification of the initial calibration curve. The 10&nbsp;ppt standard passed the lower limit of quantitation (LLOQ) within ± 50% of its true value, while all other calibration levels (&gt; LLOQ) passed within ± 30%. The blank following the highest point in the calibration curve passed method carryover requirements by remaining below half pf the LLOQ. Furthermore, the application proved robust during a long‑term study with 40 samples of a 30&nbsp;ppt ECH standard, achieving 4.3% precision and 92% accuracy of the&nbsp;recovery.</p><h3><strong>2. MDCW / Mount Royal University: Selection, Optimization, and Validation of Thermal Desorption for analysis of VOCs and PAHs in Combustion Emissions</strong></h3><ul><li>Presentation</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/O_21_Marx_a94d951603.pdf"><strong>Full PDF for download</strong></a></li></ul><p>The study focused on optimizing and validating thermal desorption (TD) as a sampling technique for volatile organic compounds (VOCs) and polycyclic aromatic hydrocarbons (PAHs) generated during combustion emissions, particularly from wildland fires. Smoke from these fires contains chemically complex mixtures of pollutants that can persist in the atmosphere and impact air quality over large geographic regions. Traditional sampling methods often emphasize particulate-bound compounds, while gas-phase organics—critical for understanding secondary organic aerosol formation—may be underrepresented. Thermal desorption was evaluated as a modern alternative capable of capturing both gas- and particle-phase compounds.</p><p>To determine optimal sampling conditions, multiple sorbent tube configurations were compared using a mixture of 41 standard VOC and PAH compounds across various concentration levels. Performance metrics included analyte recovery, linearity, and detection limits. The results showed that multibed sorbent tubes significantly expanded analyte coverage and improved retention of combustion-related species. Additionally, factorial studies investigating conditioning and desorption parameters revealed that reducing temperature or duration did not improve artefact removal or analyte recovery, highlighting the importance of robust standardized conditions.</p><p>The methodology was further evaluated through storage stability trials and real smoke emission sampling experiments. Samples demonstrated stable analyte retention for up to 35 days, supporting the suitability of TD sampling for field studies requiring delayed analysis. Validation experiments involving combustion of white spruce and analysis by <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=6&amp;search=unity-xr"><strong>TD</strong></a>-GC×GC-ToFMS produced highly detailed chromatographic data, identifying over 1 600 peaks per sample. Approximately 78 % of detected compounds fell within the C6–C14 range, while 19 of the 41 target analytes—including all PAHs and BTEX species—were successfully identified.</p><p>Overall, the study confirmed that thermal desorption combined with comprehensive two-dimensional gas chromatography offers a powerful approach for characterizing complex combustion emissions. The optimized multibed sorbent strategy and validated sampling workflow enable more accurate profiling of smoke-derived VOCs and PAHs, providing valuable insights into air quality impacts and atmospheric chemistry processes associated with large-scale wildfires.</p><h3><strong>3. Shimadzu: Analysis of Base Material and Additives in Tire Rubber</strong></h3><ul><li>Application note</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/an_01_00901_en_7200aa4e86.pdf"><strong>Full PDF for download</strong></a></li></ul><h5><strong>User Benefits</strong></h5><ul><li>With a split FPD(S) and MS detector system, sulfur compounds can be detected selectively and with high sensitivity by the FPD detector while being qualitatively analyzed simultaneously by the MS detector, which significantly reduces the time and effort required.</li><li>The LabSolutions GCMS system makes it easy to configure settings for complex detector splitting.</li><li>With evolved gas analysis, polymer materials can be inferred from thermogram average mass spectra.</li></ul><p>The rubber used in tires for automobiles, bicycles, and other types of tires needs to have high resistance to the weather, heat, and wear for long periods of use. But as the rubber wears, it mixes with mineral particles from the road to generate “tire and road wear particles” (TRWP). TRWP matter is known to be a type of microplastic that causes marine plastic pollution.&nbsp;</p><p>TRWP can contain a large variety of substances, such as vulcanizing accelerators, antioxidants (such as 6PPD), and plasticizers, and when released into the environment, TRWP substances can be harmful to ecosystems. Therefore, to reduce the quantity of TRWP matter released, it is important to increase the wear resistance of tires. To achieve this, an assessment of the base materials and additives in rubber is essential. Among additives, vulcanizing accelerators in particular improve the physical properties of tires by promoting sulfur vulcanization reactions.&nbsp;</p><p>This article analyzes the base materials in tire rubber and additives, such as vulcanizing accelerators and other sulfur components.</p><h4><strong>Analysis Process Flow</strong></h4><p>A pyrolysis gas chromatograph mass spectrometer (Py-GC-MS) system was used, as specified in the international standard ISO/TS 21396. <sup>1) </sup>Simply placing cut-up samples in a sample cup (Fig. 1) enables direct analysis of samples without pretreatment. The analytical process flow isindicated in Fig. 2.</p><ul><li><strong>Pyrolyzer Unit:</strong> <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=42&amp;search=EGA%2FPY-3030D"><strong>EGA/PY-3030D</strong></a> Multi-Shot Pyrolyzer AS-1020E Auto-Shot Sampler (Frontier Laboratories Ltd.)</li><li><strong>GC-MS: </strong><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=1&amp;search=GCMS-QP2020+NX"><strong>GCMS-QP2020 NX</strong></a></li></ul><h4><strong>Inferring Polymers</strong></h4><p>The evolved gas analysis (EGA-MS) method uses pyrolyzer (Py) and mass spectrometer (MS) units linked via a deactivated metal tube to heat samples to continuously increasing temperatures to generate gases from the samples, which are then detected by the MS.&nbsp;</p><p>Samples (0.2 mg) of tire rubber fragments were placed in sample cups, with fiberglass wool inserted to prevent them from dropping, and then analyzed. Analysis conditions are indicated in Table 1.&nbsp;</p><p>Thermograms obtained from that analysis are shown in Fig. 5. Originally, the horizontal axis of the thermogram is the time, but the heating temperature of the pyrolyzer can be calculated from the time. Peaks from polymer thermal decomposition products appear across the range of 370 to 500 °C. The average MS spectrum for that peak range and the results from inferring the polymer are shown in Fig. 6. Based on the F-Search EGA-MS Polymer Library (Frontier Laboratories Ltd.), the base material in the tire rubber was inferred to be styrene-butadiene rubber (SBR).&nbsp;</p><p>Enlarging the thermogram shows a shoulder peak between 240 and 370 °C. Assuming that the shoulder peak originated from an additive, a thermal desorption analysis was carried out with the temperature range from 60 to 370 °C.</p><h4><strong>Conclusion</strong></h4><p>By combining FPD (S) that selectively and sensitively detects sulfur compounds, with Py-GC-MS, sulfur compounds in tire rubber were easily detected and simultaneously analyzed qualitatively by the MS.</p><h3><strong>4. Thermo Fisher Scientific: Natural Gas Analysis in Hazardous Locations Using Raman Spectroscopy and Chemometric Modeling</strong></h3><ul><li>Application note</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/marqmetrix_all_in_one_x_process_raman_analyzer_an1350_en_0ba9fa1165.pdf"><strong>Full PDF for download</strong></a></li></ul><p>Natural gas is a fossil fuel composed primarily of methane, with smaller amounts of other hydrocarbons and impurities. Formed from ancient marine organisms under heat and pressure, natural gas is used as a combustion source for heating, electricity generation, vehicle fuel, and as a feedstock in chemical production. It is considered to be a cleanerburning alternative to other fossil fuels, contributing to reduced greenhouse gas emissions and air pollutants.&nbsp;</p><p>The measurement and analysis of natural gas is a vital process that demands both speed and precision. Accurate natural gas measurements have far-reaching implications. They ensure revenue accuracy and facilitate fair financial transactions between producers, which is crucial for the economic integrity of the industry. Additionally, these measurements are essential for regulatory compliance, as they ensure adherence to stringent government and industrial standards.&nbsp;</p><p>Operational efficiency of gas-using industries is also impacted by accurate natural gas measurement. By obtaining trustworthy and precise data, operators can optimize their processes, reduce waste, and ultimately enhance the overall efficiency of their operations. Furthermore, the measurement of natural gas plays a significant role in safety assurance and environmental protection. By accurately measuring methane content and detecting any irregularities in the natural gas stream, operators can address potential safety hazards and mitigate environmental issues, thereby promoting safer and more sustainable practices within the industry.&nbsp;</p><p>Raman spectroscopy is an exceptionally powerful tool that can effectively address the myriad challenges associated with natural gas measurements. The <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/2208"><strong>MarqMetrix All-In-One X Process Raman Analyzer</strong></a>, when equipped with a flow cell or an immersion probe, offers the capability for non-invasive, in-situ measurements of natural gas directly within pipelines or process equipment. This innovative approach eliminates the need for traditional sampling systems or loops, thereby significantly reducing both the cost and operational disruptions typically associated with gas sampling.&nbsp;</p><p>The versatility of the MarqMetrix All-In-One X analyzer is underscored by its ability to operate reliably across a wide range of conditions, performing consistently under varying temperature and pressure regimes. Moreover, the hazardous location configuration enhances the instrument’s capabilities even further, enabling the analyzer to function safely and effectively in some of the harshest and most hazardous operating environments. This robust configuration ensures that accurate and reliable natural gas measurements can be obtained even in extreme conditions, providing a critical tool for maintaining operational efficiency, safety, and regulatory&nbsp;compliance.</p><h4><strong>Results&nbsp;</strong></h4><p>The spectra produced, along with the reference data obtained from the certificates of analysis accompanying the gas cylinders, were imported into SOLO software. Using this dataset, Partial Least Squares (PLS) regression models were constructed for each of the hydrocarbons present in the natural gas standards. The models underwent rigorous optimization processes, focusing on variable selection, determination of latent variables, and appropriate preprocessing techniques.&nbsp;</p><p>Variable selection emerged as a crucial step in the modeling process due to the significant covariance observed among the different hydrocarbons within the natural gas standards. By carefully selecting specific regions of the spectra that correspond exclusively to the hydrocarbons of interest in each model, the independence and relevance of the information utilized in the model were significantly enhanced. This careful selection process ensures that the PLS regression models are robust and accurate, leading to more reliable predictions and analyses of the hydrocarbon content in the natural gas&nbsp;samples.&nbsp;</p><p>Given the lower concentration and relatively lower intensities of the butane and pentane peaks, a wider range of variables were selected to build the models.</p><h4><strong>Conclusion&nbsp;</strong></h4><p>In conclusion, the MarqMetrix All-In-One X Process Raman Analyzer along with a Thermo Scientific™ MarqMetrix™ FlowCell™ Sampling Optic, both developed to be operated in ATEX Zone 0, proved to be a highly effective solution for collecting and analyzing the spectra of natural gas standards. The resulting data produced robust PLS regression models for each hydrocarbon component. Careful variable selection and optimization enhanced the independence and relevance of the models, resulting in accurate and reliable predictions. The performance of these models demonstrated excellent linearity, resolution, and sensitivity across the range of natural gas components. This study underscores the viability and applicability of Raman spectroscopy, coupled with advanced chemometric modeling, for precise and reliable natural gas analysis in hazardous&nbsp;environments.</p>

News from LabRulezGCMS Library - Week 13, 2026

Article

Events

Application

Video

Presentation

The Multidimensional Chromatography (MDC) Workshop draws experts in this exciting field to share and discuss their research.

The Multidimensional Chromatography Workshop

Everything from the world of analytical chemistry in one place. We connect people in solving their problems. At Labrulez you will find all the necessary information easily, quickly and clearly. Stop searching and start finding.

LabRulez

Agilent Technologies

Thermo Fisher Scientific

Wasson-ECE Instrumentation

C&EN

<p><strong>This workshop will show the workflow of analyzing a microplastic sample on the Agilent 8700 Laser Direct Infrared Imaging (LDIR). The sample format for introduction into the instrument will be discussed, as well as a description of system operation.</strong></p><blockquote><p><strong>Presenter: </strong>Louis Tisinger, PhD (Application Engineer, Molecular Spectroscopy, Agilent Technologies, Inc.)</p><p>Louis (Lou) Tisinger has a Ph.D. in Analytical Chemistry from Miami University in Oxford Ohio, where his graduate research involved the study of ATR imaging and microscope performance in vibrational spectroscopy. Most of his career has been related to pre- and post-sales support of FTIR spectrometers, microscopes, imaging systems, and thermal analytical instruments, focusing on analyzing customer samples, demonstrations, post-sales training, troubleshooting, and R&amp;D.</p></blockquote>

Agilent Technologies: Agilent Webinars On Demand

Microplastics Identification: Tips & Tricks Workshop

This workshop will show the workflow of analyzing a microplastic sample on the Agilent 8700 Laser Direct Infrared Imaging (LDIR). 

<div><div><div><div><div><div><article><div><div><div><div><div><div><article><div><div><div><div><div><div><article><div><div><div><div><div><div><p>Learn about O-FIDs and ASTM D5599 methodology in this webinar, focusing on accurate oxygenate analysis in fuels with optimized GC detector performance.</p></div></div></div></div></div></div></article></div></div></div></div></div></div></article></div></div></div></div></div></div></article></div></div></div></div></div></div><blockquote><p><strong>Presenter:</strong> John Wasson</p><p>John Wasson has over 40 years of experience in Gas Chromatography and Chemical Instrumentation. He is President of Wasson-ECE Instrumentation, Inc.</p></blockquote>

Wasson-ECE Instrumentation: Free Webinar Series

O-FIDs/ ASTM D5599

Learn about O-FIDs and ASTM D5599 methodology in this webinar, focusing on accurate oxygenate analysis in fuels with optimized GC detector performance.

<div><div><div><div><div><div><article><div><div><div><div><div><div><article><div><div><div><div><div><div><article><div><div><div><div><div><div><p>Discover how autosamplers for gas and LPG improve sample handling, accuracy, and efficiency, ensuring reliable results in petrochemical and environmental analysis.</p></div></div></div></div></div></div></article></div></div></div></div></div></div></article></div></div></div></div></div></div></article></div></div></div></div></div></div><blockquote><p><strong>Presenter:</strong> John Wasson</p><p>John Wasson has over 40 years of experience in Gas Chromatography and Chemical Instrumentation. He is President of Wasson-ECE Instrumentation, Inc.</p></blockquote>

Autosamplers for Gas and LPG and Samples

Discover how autosamplers for gas and LPG improve sample handling, accuracy, and efficiency, ensuring reliable results in petrochemical, environmental analysis.

<div><div><div><div><div><div><article><div><div><div><div><div><div><article><div><div><div><div><div><div><article><div><div><div><div><div><div><p>Explore process analyzer options in this webinar, highlighting configurations, applications, and benefits for real-time monitoring in chemical and petrochemical industries.</p></div></div></div></div></div></div></article></div></div></div></div></div></div></article></div></div></div></div></div></div></article></div></div></div></div></div></div><blockquote><p><strong>Presenter:</strong> John Wasson</p><p>John Wasson has over 40 years of experience in Gas Chromatography and Chemical Instrumentation. He is President of Wasson-ECE Instrumentation, Inc.</p></blockquote>

Process Analyzer Options

Explore process analyzer options in this webinar, highlighting configurations, applications, and benefits for real-time monitoring in chemical industry.

<div><p><strong>More than 400 million tonnes of plastic waste are produced each year, yet under 9% is recycled. Achieving effective plastic recycling at scale, and meeting circular economy goals, depends on robust chemical characterisation to control quality, pinpoint trace contaminants, and optimise both chemical and mechanical recycling routes.</strong></p><p>The focus of this webinar is on the characterisation of recycled polymers and pyrolysis oils using advanced GC×GC–TOF MS hardware and software workflows. You’ll learn how rigorous chemical characterisation improves separation, detection and data processing, supporting routine quality control and raising product standards. Applied in practice, these techniques improve the recycling process, enhance the quality of recycled fuels and materials, and support a more sustainable future.</p><h5><strong>Key Learning Objectives:</strong></h5><ul><li>Understand the basics of GC×GC–TOF MS and how it extends beyond standard GC for complex mixture analysis.</li><li>Learn about the latest advances in analytical hardware for characterising biofuels and recycled polymers.&nbsp;</li><li>Find out how automated software workflows can speed up data processing and interpretation.</li><li>Explore the latest GC×GC applications including the analysis of sustainable aviation fuels, pyrolysis oils, and many more.</li></ul><h5><strong>Who Should Attend:</strong></h5><ul><li>Analytical Chemists and Chromatographers</li><li>Laboratory Managers and QC Scientists in plastics recycling or biofuel industries</li><li>Sustainability-focused R&amp;D professionals</li><li>Anyone interested in advancing circular economy practices through analytical chemistry</li></ul><blockquote><p><strong>Presenter:</strong> Anthony Buchanan (Global Petrochemical Market Development Manager, SepSolve Analytical)</p></blockquote></div>

C&EN: Unpacking plastic packaging: developments in recycled polymer and novel fuel analysis using GC-MS

Unpacking plastic packaging: developments in recycled polymer and novel fuel analysis using GC-MS

How GC×GC–TOF MS improves chemical characterization, boosts QC, and supports sustainable recycling of polymers and pyrolysis oils using advanced workflows.

Developments in recycled polymer and GC-MS fuel analysis

<div><div container-id="cq-colctrl-lt0" comp-id="A1"><div><p><strong>Recent incidents of cough syrup contamination have led regulatory authorities worldwide, including the FDA, WHO, and CDSCO, to tighten oversight on ethylene glycol (EG), diethylene glycol (DEG), and similar excipients level in pharmaceutical products. With new mandates requiring rigorous testing of all raw materials and excipients, analytical labs now face increasing pressure to demonstrate both accuracy and compliance in glycol testing.</strong></p><p>Join our Ask the Expert session to hear directly from our experts on how validated GC-FID workflows can help your lab meet evolving regulatory expectations with confidence.</p><p>In this interactive session, our experts will address real-world questions around method setup, validation, and troubleshooting, while sharing practical insights on achieving consistent, reproducible results aligned with USP, IP, and WHO guidelines.</p><p>Whether you’re establishing an in-house testing method or optimizing your existing workflow, this session will help you ensure that every test run and every product released stands up to the highest standards of purity and regulatory compliance.</p><blockquote><p><strong>Presenter:</strong> Dr. Kuldeep Sharma (Business Development Manager - Pharma, Agilent Technologies)</p><p>Dr. Kuldeep Sharma has over 23 years of experience in area of pharmaceuticals analytical R&amp;D, analytical method development &amp; validation, clinical &amp; pre-clinical studies and regulatory compliance. With a Doctorate of Philosophy in Biotechnology, His professional journey covers a true blend of Technical and Commercial industry insight with over 13 years as Analytical Research Scientist (with leading Pharma companiese.g. Zydus Cadila, Lambda, Teva and Jubilant Biosys) and recent10 years as techno-commercial expert leading Analytical instruments sales strategies and marketing initiatives.</p><p>During his industry experience, he had accomplished leading roles in domains covering conduct of Analytical research, Pharma quality compliance, Pre-Clinical and analytical studies. With over 21 research articles published in international Journals and 5 technical write-ups in leading magazines; He presents convention ofcontinues learning enabling him acquire advance certifications of Lean Six Sigma-Black Belt and MBA (Operations Management) in continuation to his professional journey.</p><p>Presently he is associated with AGILENT Technologies as Sales Development Manager- Pharmaceuticals Markets (India).</p><p><strong>Presenter: </strong>Mr. Praveen Arya (Application Engineer, Agilent Technologies)</p><p>Praveen Arya, Application Engineer at Agilent technologies, has a commitment and appreciation for Gas-phase residue applications. In 2005, Praveen completed his M.Sc. in Food Technology. After post-graduation, he served as a Senior Analyst at SGS, Gurgaon- a commercial testing laboratory for 6 years and developed expertise in Residue analysis using high-end chromatographic instruments such as LCMS and GCMS. In 2011, He joined Agilent Technologies as an Application Engineer where he supported country-wide GCMS customers for resolving application issues and method development. He has more than 20 years of experience in residue analysis in food and environmental samples using various high end chromatographic and spectrometric techniques (GC, GCMS, GCMS/MS, TDS, Headspace, Purge &amp; trap etc.). His area of specialization includes new analytical method development and validation as per national and international guidelines.</p></blockquote></div></div></div>

Agilent Technologies:Ask the Expert: Ensuring Purity and Compliance in Glycol Testing

Ask the Expert: Ensuring Purity and Compliance in Glycol Testing

Discover how GC-FID methods help labs meet FDA, WHO and USP requirements for EG/DEG testing with reliable validation, accurate results, regulatory compliance.

Ensuring Purity and Compliance in Glycol Testing

<p><strong>The GC liner is one of the most important consumables for your GC inlet. GC inlets convert an injected liquid phase sample into gas for transfer onto the GC column. Selecting the wrong liner can lead to incomplete transfer, poor separation, and peak tailing—often incorrectly attributed to the GC system. As a result, you could waste valuable hours on troubleshooting. Join us as we discuss the different liners in our portfolio and help guide you in the selection process.</strong></p><blockquote><p><strong>Presenter: </strong>Alex Ucci (Application Engineer, Agilent Technologies, Inc.)</p><p>In his current position at Agilent, Alex provides application assistance and technical support for sample preparation products as well as GC and LC consumables. Before he joined Agilent in 2014, Alex was a graduate student at the Pennsylvania State University researching the morphology and surface properties of aerosol particles using a wide variety of analytical techniques. He has an MS degree in chemistry.</p></blockquote>

Agilent Technologies: Becoming a Better Chromatographer - Educational Webinar Series

The Right Liner for the Right Method: GC Inlet Essentials

Join us as we discuss the different liners in our portfolio and help guide you in the selection process.

Right Liner for Right Method: GC Inlet Essentials

<div><div><div><div><div><div><article><div><div><div><div><div><div><article><div><div><div><div><div><div><article><div><div><div><div><div><div><p>Mass spectrometry detector capabilities for compound identification and trace analysis in GC applications.</p></div></div></div></div></div></div></article></div></div></div></div></div></div></article></div></div></div></div></div></div></article></div></div></div></div></div></div><blockquote><p><strong>Presenter:</strong> John Wasson</p><p>John Wasson has over 40 years of experience in Gas Chromatography and Chemical Instrumentation. He is President of Wasson-ECE Instrumentation, Inc.</p></blockquote>

Specialty GC Detectors: The Strengths of Mass Spectrometry

Mass spectrometry detector capabilities for compound identification and trace analysis in GC applications.

<div><div container-id="cq-colctrl-lt0" comp-id="A1"><div><p><strong>This session will delve into model training, method validation, tips and tricks to improve or ensure method robustness and custom methods.</strong></p><p>Don't miss this opportunity to enhance your understanding and skills!</p><blockquote><p>First session: <a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/webinar/5748"><strong>Watch on-demand here</strong></a></p></blockquote><h5><strong>In this webinar, you'll learn:</strong></h5><ul><li>How to build method training&nbsp;</li><li>Method validation</li><li>How to ensure model robustness on the Vaya?</li><li>What is a custom method on Vaya?</li></ul><p>This webinar is beneficial for all Vaya users or any pharma/biopharma customers interested to know more on through-packaging raw materials identification.</p><blockquote><p><strong>Presenter:</strong> Chris Welsby (Raman ID Product Line Manager, Agilent Technologies)</p><p>Chris is a PhD chemist, graduating from Cardiff University in 2001 having studied heterogenous catalysis, now focusing on molecular spectroscopy products intended for the pharma industry, namely Spatially Offset Raman Spectroscopy (SORS) through barrier technology, to enable verification of raw material ID through packaging in the warehouse environment. Chris has worked as part of the marketing team on Spatially Offset Raman applications since 2016, firstly as an Applications Scientist and latterly as a Marketing Product Manager of the Vaya handheld for raw material ID.</p></blockquote></div></div></div>

Agilent Technologies: Tip and Tricks – How to Best Use the Handheld Raman Vaya

Tip and Tricks – How to Best Use the Handheld Raman Vaya

Join us for the second session on Vaya Method Development Tips and Tricks!

How to Best Use Handheld Raman Vaya

<p><span><strong>Come on a tour (virtually) to our laboratories in Germany and Italy for an insightful webinar in which we will break down the key aspects of selecting the right GC instrumentation for your application.</strong></span></p><p><span>There are a myriad of analytical challenges when performing analysis with GC-MS; one of the first is selecting the correct GC instrumentation for the application at hand. &nbsp;We will look at the benefits &nbsp;of GC-MS, the advantages of moving to GC-MS/MS and what high resolution Orbitrap GC-MS can offer.</span></p><p><span>Theory and real world data examples will be given to highlight the benefits and limitations of each technique. &nbsp;Analysis of pesticides, persistant organic pollutants (POPs) and PFAS will be covered during this interactive session.&nbsp;</span></p><p><span>So join our application experts in their laboratory where they will give a virtual tour to keep you up to date on current technology and ensure you obtain the very best analytical results.</span></p><blockquote><p><span><strong>Presenter: </strong>Dr. Daniel Kutscher (Product Marketing Specialist, Thermo Fisher Scientific)</span></p><p><span>After graduating in Chemistry in 2007, Daniel obtained his PhD from the University of Oviedo in 2011. In the same year he joined Thermo Fisher Scientific and has had different roles in application development and marketing. Currently, he manages the Application Development for trace elemental analysis and GC/GC-MS products.</span></p><p><span><strong>Presenter: </strong>Dr. Nicholas Warner (Product Applications Specialist GC-MS, Thermo Fisher Scientific)</span></p><p><span>Nicholas is a product specialist with a strong scientific background in GC and GC-MS applications. Originally from Canada, he has worked as an environmental researcher for 14 years within Norway before moving to join the Thermo Fisher Scientific team in Bremen, Germany in 2021. With a background in Environmental/Analytical chemistry, he is a specialist in the analysis of emerging harmful substances in the environment using gas chromatography mass spectrometry and high-resolution mass spectrometry.</span></p><p><span><strong>Presenter:</strong> Giulia Riccardino (Senior Product Applications Specialist GC-MS, Thermo Fisher Scientific)</span></p><p><span>Giulia Riccardino is a senior applications specialist for the GC-GC/MS business unit. Before joining Thermo Fisher Scientific, she worked for more than 10 years as a biologist in a clinical and toxicology lab where she had an extensive experience with both gas and liquid chromatography. She started at Thermo Fisher Scientific as a product specialist for GC standalone and autosamplers and then joined the applications specialist team. Giulia holds a degree in Biology from the University of Milan with a further Specialization in Clinical Biochemistry.</span></p></blockquote>

Thermo Scientific: Webinar Thermo Scientific

Which GC technology do I need? Join us in a virtual lab tour

Virtual GC lab tour covering GC-MS, GC-MS/MS, and Orbitrap GC-MS selection for pesticides, POPs, and PFAS analysis with practical data insights.