<p><strong>In the research article published in ACS <em>Analytical Chemistry</em> journal the researchers from the University of Leicester, UK, and Leicester NIHR Biomedical Research Center developed a new approach to comprehensive two-dimensional gas chromatography data processing by streamlining the integration of free and proprietary tools within a single platform, enhancing the workflow for researchers.</strong></p>
<p>Comprehensive two-dimensional gas chromatography (GC×GC) is an advanced analytical method used for detailed chemical analysis, but it produces complex datasets that are difficult to manage. A new approach has been developed using an underutilized interface in commercial software to streamline the integration of free and proprietary tools within a single platform, enhancing the workflow for researchers. This integrated system was tested on a large-scale GC×GC metabolomics dataset, employing unique algorithms to significantly reduce variations in retention times, demonstrating improved data accuracy and processing efficiency. The interface not only facilitates workflow automation but also enhances the connectivity among various chemometric tools, paving the way for better integration with broader data management systems.</p>
<blockquote>
<h4><strong>The original article</strong></h4>
</blockquote>
<blockquote>
<h5><a href="https://pubs.acs.org/doi/10.1021/acs.analchem.0c02844"><strong>Automating and Extending Comprehensive Two-Dimensional Gas Chromatography Data Processing by Interfacing Open-Source and Commercial Software</strong></a></h5>
<p>Michael J. Wilde, Bo Zhao, Rebecca L. Cordell, Wadah Ibrahim, Amisha Singapuri, Neil J. Greening, Chris E. Brightling, Salman Siddiqui, Paul S. Monks, and Robert C. Free</p>
<p><em>Analytical Chemistry</em> <strong>2020</strong> <em>92</em> (20), 13953-13960</p>
<p>DOI: 10.1021/acs.analchem.0c02844</p>
<h6>licensed under <a href="https://creativecommons.org/licenses/by/4.0/"><strong>CC-BY 4.0</strong></a></h6>
</blockquote>
<h3><strong>Abstract</strong></h3>
<p>Comprehensive two-dimensional gas chromatography (GC×GC) is a powerful analytical tool for both nontargeted and targeted analyses. However, there is a need for more integrated workflows for processing and managing the resultant high-complexity datasets. End-to-end workflows for processing GC×GC data are challenging and often require multiple tools or software to process a single dataset. We describe a new approach, which uses an existing underutilized interface within commercial software to integrate free and open-source/external scripts and tools, tailoring the workflow to the needs of the individual researcher within a single software environment. To demonstrate the concept, the interface was successfully used to complete a first-pass alignment on a large-scale GC×GC metabolomics dataset. The analysis was performed by interfacing bespoke and published external algorithms within a commercial software environment to automatically correct the variation in retention times captured by a routine reference standard. Variation in 1tR and 2tR was reduced on average from 8 and 16% CV prealignment to less than 1 and 2% post alignment, respectively. The interface enables automation and creation of new functions and increases the interconnectivity between chemometric tools, providing a window for integrating data-processing software with larger informatics-based data management platforms.</p>
<h3><strong>Introduction</strong></h3>
<p>Advanced analytical technologies are revealing new chemical complexities in our environment (e.g., wastewaters and air quality), our bodies (e.g., metabolome and microbiome), and our food and commodities (e.g., packaging, materials, and petrochemicals). Comprehensive two-dimensional gas chromatography (GC×GC) is a technique that (theoretically) affords unparalleled separation of volatile and semivolatile matrices, providing a powerful analytical tool for both nontargeted and targeted analyses. (1−3) The increased peak capacity and separation of individual compounds within complex mixtures can benefit studies focused on biomarker discovery and signature profiling, such as global metabolomics. (4−7) Targeted methods for screening, such as biomonitoring persistent organic pollutants, benefit from less-extensive sample preparations and increased confidence in chemical assignment. (8,9)</p>
<p>Much work has been done to advance the hardware to make the technique more accessible and affordable and reach new chromatographic optima. (1,10,11) However, the complexity of the resultant datasets makes it difficult to automate, reproduce, and share data and data workflows. Increased adoption of GC×GC for routine analyses and for larger scale discovery analysis is at risk from the lagging development of more integrated platforms for data processing, management, and storage.</p>
<p>Commercially available pieces of software for processing GC×GC data (coupled to both univariate, e.g., flame ionization detectors, and multivariate detectors, e.g., mass spectrometric detectors, herein described collectively as “GC×GC” data) are powerful. They have high functionality and advanced graphical user interfaces (GUIs) (<a href="https://pubs.acs.org/doi/suppl/10.1021/acs.analchem.0c02844/suppl_file/ac0c02844_si_001.pdf"><strong>Table S1</strong></a>). However, despite efforts to make the software user friendly (e.g., by introducing guided workflows), users can require extensive periods of learning (with one or two dedicated experienced users per group). They are also expensive and often instrument-specific, restricting analysts to one type of software, and the data output may be incompatible with other software or require time-consuming export steps.</p>
<p>Furthermore, commercial or original equipment manufacturer (OEM) software for processing GC×GC data is not flexible enough for the different workflows that exist within the various applications of GC×GC. Although it is not economically viable for vendors to create custom functions on an individual basis, researchers need tools that maintain a level of flexibility to meet the demands of different projects and experimental designs. The locked-down nature of proprietary systems, although some are scriptable, makes it difficult to embed them in custom data-processing pipelines.</p>
<p>For instance, the processing of chromatographic data for the generation of a peak table (i.e., data matrix), including baseline correction, peak detection, and the critical step of alignment, is often only one part of a wider workflow (<a href="https://pubs.acs.org/doi/10.1021/acs.analchem.0c02844#fig1"><strong>Figure 1</strong></a>). These steps can be preceded by sample collection and quality control steps, followed by multivariate analysis and compound identification, finally uploading the data to a data management platform or repository (<a href="https://pubs.acs.org/doi/10.1021/acs.analchem.0c02844#fig1"><strong>Figure 1</strong></a>).</p>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Analytical_Chemistry_Anal_Chem_2020_92_20_13953_13960_Figure_1_Flow_diagram_depicting_the_complexity_and_layers_of_GC_GC_data_processing_within_a_wider_data_workflow_b5508ce959.jpg" alt="Analytical Chemistry - Anal. Chem. 2020, 92, 20, 13953-13960 - Figure 1. Flow diagram depicting the complexity and layers of GC×GC data processing within a wider data workflow (preprocessing includes steps such as baseline correction and signal smoothing. Postprocessing includes steps such as feature extraction/peak detection. Data reduction can include application of multivariate analysis and machine learning techniques)."/></p>
<p>Several chemometric methods using free and open-source software (FOSS) or bespoke tools and scripts have been developed for processing GC×GC data (<a href="https://pubs.acs.org/doi/suppl/10.1021/acs.analchem.0c02844/suppl_file/ac0c02844_si_001.pdf"><strong>Table S1</strong></a>). (12) Such tools overcome issues of accessibility and cost; they are often compatible with multiple file types for wider adoption; and the open-source programming language allows modification by the user.</p>
<p>Nonetheless, poor-quality supporting documentation can make it very time-consuming to determine how to use functions owing to a lack of user-friendly GUIs. They can also be a niche for certain application areas or address one task or specific part of a workflow, for example, an algorithm for performing alignment or peak detection. These tools are a great resource, which enhance the analyst’s tool kit; however, this only increases the complexity of the task faced by the analysts in choosing the optimum workflow for their data. This means that the user might have to swap between multiple software to process a single dataset. In addition, they are often specific to one programming language (unless produced as libraries with wrappers in different languages); they all are not readily accessible (i.e., published as “in-house”), and although the package or script may be made freely available, the environment/platform may not be freely available.</p>
<p>Consequently, analysts report unique combinations of both commercial software and FOSS. The powerful core functions of commercial software are used as a foundation (acquiring and converting raw data files at minimum) and then expanded on using external FOSS alongside manual editing to produce a data workflow. (4,5,13−19) This is done in discrete laborious steps, which are difficult to report and reproduce.</p>
<p>Herein, we provide the primary description for interfacing open-source and commercial software for processing GC×GC data. The objectives were to demonstrate the use of an underused interface that exists within commercial software (i) for automating steps, which were not previously possible within the software GUI, (ii) for creating new functions, (iii) for integrating open-source and bespoke code with commercial software functions, and (iv) to highlight its future potential for increasing interconnectivity between chemometric tools.</p>
<p>To keep the proof of concept simple, the command-line interface was used in a popular piece of software for GC×GC data processing. We illustrate its use for automating the alignment of a metabolomics dataset as an example to provide analysts with the knowledge needed to accelerate and automate their own workflows. The new method makes it possible to combine the powerful functionality of commercial software and the flexibility of FOSS to produce a custom data workflow within a single software environment, tailoring the commercial software and workflow to the needs of the individual researcher.</p>
<h3><strong>Experimental Details</strong></h3>
<p>Analysis by <a href="https://gcms.labrulez.com/library?instrumentationItems=2&amp;mainauthorItems=10&amp;manufacturerItems=1"><strong>GC×GC</strong></a> was conducted as described previously using an <a href="https://gcms.labrulez.com/library?manufacturerItems=1&amp;search=Agilent+7890A"><strong>Agilent 7890A</strong></a> gas chromatogram, fitted with a <a href="G3486A"><strong>G3486A</strong></a> CFT flow modulator. (20) The instrument was coupled to a <a href="https://gcms.labrulez.com/library?mainauthorItems=6&amp;manufacturerItems=7&amp;search=Markes+TD-100xr"><strong>TD-100xr</strong></a> thermal desorption autosampler (Markes International Ltd, Llantrisant, UK). Sample tubes were placed in trays, typically six sample tubes per tray along with a tube loaded with the n-alkane and aromatic mixture and in every four trays another tube loaded with a reference indoor air mixture. (20)</p>
<p>Exhaled <a href="https://gcms.labrulez.com/webinars?search=VOCs"><strong>volatile organic compounds</strong></a> (VOCs) were collected from breath using the ReCIVA device (Owlstone Medical, Cambridge, UK) within a prospective real-world observational study involving adults presenting with self-reported acute breathlessness. (20,21) Written informed consent was obtained from all participants. The study protocol was approved by the National Research Ethics Service Committee East Midlands (REC number: 16/LO/1747) IRAS 198921.</p>
<p>Data were acquired in <a href="https://gcms.labrulez.com/library?instrumentationItems=22&amp;mainauthorItems=10&amp;manufacturerItems=1&amp;search=MassHunter+GC%E2%80%93MS"><strong>MassHunter GC–MS</strong></a> Acquisition B.07.04.2260 (Agilent Technologies Ltd, Stockport, UK) and the data were processed using the command-line interface within the GC Image v2.8 suite (GC Image, LLC. Lincoln, NE, US). Step-by-step examples of the data analysis are described in further detail. The files used in the exemplar methods have been made available with supporting documentation via a repository at <a href="https://github.com/rcfgroup/gc-automation"><strong>https://github.com/rcfgroup/gc-automation</strong></a>.</p>
<p>...</p>
<h3><strong>Conclusions</strong></h3>
<p>GC×GC workflows are challenging and often cannot be done in a single software environment. Through the use of an interface, such as the command line, users have the ability to create more powerful and flexible workflows by being able to mold commercial software with their own and others’ scripts and tools developed in FOSS.</p>
<p>The successful interface of open-source and commercial software for processing GC×GC data has been demonstrated. Advantages of the method include the automation of multisoftware steps within a single software environment and the addition of new functionalities within commercial software using open-source scripts. Applications include the development of more user-friendly tools; automated batch processing tailored for and by the individual researcher; the sharing of reproducible workflows; and the integration of data-processing tools and workflows with data standardization platforms (e.g., ISA), repositories, and sample collection platforms (e.g., LabPipe) (45) for the seamless collection, analysis, and processing of high-fidelity datasets.</p>


Automating and Extending Comprehensive Two-Dimensional Gas Chromatography Data Processing by Interfacing Open-Source and Commercial Software

<p><strong>Our Library never stops expanding. What are the most recent contributions to LabRulezGCMS Library in the week of 26th August 2024? Check out new documents from the field of the gas phase, especially GC and GC/MS techniques!</strong></p>
<blockquote>
<h4>👉 <a href="https://gcms.labrulez.com/library"><strong>SEARCH THE LARGEST REPOSITORY OF DOCUMENTS ABOUT GCMS AND RELATED TECHNIQUES</strong></a></h4>
</blockquote>
<blockquote>
<p><strong>👉 Need info about different analytical techniques?</strong> Peek into <a href="https://lcms.labrulez.com/library"><strong>LabRulezLCMS</strong></a> or <a href="https://icpms.labrulez.com/library"><strong>LabRulezICPMS</strong></a> libraries.</p>
</blockquote>
<p>This week we bring to you a posters from <a href="https://gcms.labrulez.com/events/568"><strong>ASMS 2024</strong></a> by <strong>LECO</strong>, <strong>Agilent Technologies</strong>,  <strong>Shimadzu</strong>, and <strong>Thermo Fisher Scientific</strong>!</p>
<h4><strong>1. LECO: <a href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/Long_Lifetime_Ion_Detector_GC_G_Cx_GC_TOFMS_MS_ASMS_24_LPSS_326_4c9e1fb7a1.pdf">A Novel Long-Lifetime Ion Detector for GC-TOFMS and GCxGC-TOFMS with Sub-Femtogram Detection Limits</a></strong></h4>
<ul>
<li>poster / <a href="https://gcms.labrulez.com/companies/296"><strong>ASMS 2024</strong></a></li>
</ul>
<p><strong>Introduction:</strong> Ion detection efficiency and fast response times are critical aspects of the ion detectors used in time-of-flight mass spectrometry (TOFMS). With modern advancements in ionization, ion optics, and ion transfer efficiency, TOFMS systems are capable of generating high ion flux onto the ion detectors. Having an ion detector that is capable of maintaining optimal performance over a long period of time while accepting high amounts of ion flux is a significant challenge in development of TOFMS instrumentation. Improvements in detector life will minimize maintenance costs and improve TOFMS user experience. A novel long-lifetime ion detector was developed in partnership with El Mul Technologies for use in LECO’s Pegasus® BTX GC and GCxGCTOFMS. The system was thoroughly evaluated for sensitivity and robustness, including longevity of the detector.</p>
<p><strong>Conclusions:</strong> The Pegasus BTX GC(GCxGC)-TOFMS with a novel Long-Lifetime Ion Detector has demonstrated the following performance characteristics:</p>
<ul>
<li>Sub-2 fg IDL for GC-TOFMS and Sub-fg IDL for GCxGC-TOFMS</li>
<li>Linear dynamic range of 5 orders of magnitude in GC-TOFMS and 4 orders of magnitude in GCxGC-TOFMS</li>
<li>Robust operation: the detector bias remains consistent and BTX peak intensity remains consistent over long periods of time, even with large numbers of samples acquired and significant amounts of charge accumulation on the detector.</li>
</ul>
<h4><strong>2. Thermo Fisher Scientific: <a href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/po_153_dioxin_analysis_gc_orbitrap_capabilities_po153_asms2024_en_f72a355ee6.pdf">Meeting the challenges of Dioxin analysis and more with GC-Orbitrap high mass resolution capabilities</a></strong></h4>
<ul>
<li>poster / <a href="https://gcms.labrulez.com/companies/296"><strong>ASMS 2024</strong></a></li>
</ul>
<h5><strong>Abstract</strong></h5>
<p><strong>Purpose:</strong> Evaluate the performance of gas chromatography (GC) Orbitrap high mass resolution spectrometry for trace analysis of polychlorinated dibenzo-p-dioxins/furans (PCDD/PCDF) at current maximum allowable limits in soil according to EPA 1613 method criteria.¹ </p>
<p><strong>Method summary:</strong> Sample analysis was carried out on the Thermo ScientificOrbitrap Explorisᵀᴹ GC 240 mass spectrometer. A sample volume of 1.5 μL was injected for chromatographic separation using a TG-Dioxin (60 m × 0.25 mm, 0.25 μm) capillary GC column with a Thermo Scientific TRACE 1610 GC. Ion source conditions were optimized to fulfill sensitivity criteria of EPA 1613. Performance was evaluated through analysis of a raw soil extract previously analyzed using a regulatory compliant method². Quantification was performed using isotopic dilution in Thermo Scientific Chromeleon Chromatography Data System (CDS) software using the Dioxin Analyzer workflow . </p>
<p><strong>Results:</strong> The Orbitrap GC mass spectrometer fulfilled the high sensitivity, mass accuracy and resolution criteria of EPA 1613 at femtogram (fg) levels within a raw soil extract. Combined with a large dynamic range (0.05 – 100 pg•μL⁻¹), the OE GC provides users with an alternative analytical approach to deliver sensitive and accurate analysis of PCDD/F while enabling laboratories to meet future analytical challenges with high resolution accurate mass data.</p>
<h4><strong>3. Shimadzu: <a href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/Th_P_347_ASMS_Poster_Cafe_Ana_V6_239x117_03f5bcb26c.pdf">Ensuring food safety through the study of potential extractables and leachables in roasted coffee packaging by ultra-sensitive Headspace GC/MS</a></strong></h4>
<ul>
<li>poster / <a href="https://gcms.labrulez.com/companies/296"><strong>ASMS 2024</strong></a></li>
</ul>
<p><strong>Introduction</strong></p>
<ul>
<li>The main function of food product packaging is to protect food against any contaminant. However, in some circumstances, this packaging can release possible substances that pose a risk to human health. These are extractables and leachables (E&amp;L) compounds that migrate from materials into the product, especially under factors such as temperature, time, and solvents.</li>
<li>Notably, Brazilian legislation lacks a consolidated assessment to monitor these compounds in the food industry.</li>
<li>The Headspace Shimadzu HS-20 NX trap model allows the concentration of compounds, up to 10 times, in a trap material. This means that even very small traces of these contaminants can be detected and quantified accurately.</li>
<li>When coupled with GCMS-QP2020 NX (Fig.1), the HS-20 NX becomes a powerful tool for identifying and analyzing potential toxic contaminants, significantly contributing to food safety and compliance with quality regulations.</li>
</ul>
<p><strong>Conclusion</strong></p>
<ul>
<li>The use of HS-20 NX in Trap mode with GC/MS enabled the identification of over 100 compounds, comparing the spectra with the National Institute of Standard and Technology (NIST) library. Among these compounds are potential E&amp;L substances, as well as coffee aroma components.</li>
<li>This technique demonstrates high versatility and efficiency by providing high analytical sensitivity capable of identifying compounds even at low concentrations, something unachievable by conventional methods. This evolution represents a notable advancement in coffee and food quality control, enabling precise detection of essential characteristics and components to ensure the excellence of the final product and consumer health.</li>
</ul>
<h4><strong>4. Agilent Technologies: <a href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/Th_P_347_ASMS_Poster_Cafe_Ana_V6_239x117_03f5bcb26c.pdf">Faster Qualitative Analysis of Essential Oils Using GC/MS with Hydrogen Carrier Gas and a Hydrogen Optimized EI Source</a></strong></h4>
<ul>
<li>poster / <a href="https://gcms.labrulez.com/companies/296"><strong>ASMS 2024</strong></a></li>
</ul>
<p><strong>Introduction:</strong> Due to the price of helium (He), many laboratories are looking for alternative carrier gases for their gas chromatography/mass spectrometry (GC/MS) methods. This work describes the conversion of a GC/MS method for the identification of flavor and fragrance compounds in essential oils from helium to hydrogen (H₂). A single quadrupole GC/MS system was used with hydrogen carrier gas and an EI source optimized to provide spectral fidelity with hydrogen. To increase confidence in compound identifications, deconvoluted mass spectra and linear retention indices (RI) were searched against the NIST23 mass spectral library. A column and chromatographic conditions for hydrogen were chosen that reduce the analysis time by 2.5 times compared to the helium method and generates results comparable to helium.</p>
<p><strong>Conclusions:</strong> The data presented here shows that H₂ can successfully be used as a carrier gas for flavor and fragrance analyses with the proper conversion steps.</p>
<ul>
<li>The choice of the 20 m x 0.18 mm id x 0.18 µm film HP-5MSUI column allowed a 2.5 times faster analysis with equivalent chromatographic resolution.</li>
<li>The Method Translation calculator provided chromatographic conditions that maintained the same elution order as with the He method, resulting in excellent agreement of the RI values measured with both methods.</li>
<li>The use of MassHunter Unknowns Analysis software to deconvolute spectra and search them with RI filtering against the NIST23 library significantly simplified identification of the flavor components.</li>
<li>The HydroInert EI source minimized in-source reactions with H₂, resulting in higher LMS values.</li>
</ul>
<p>For further details on this work, please see reference 3. Reference 4 provides more information on flavor components that can react with H₂ in the source, and which benefit from the use of HydroInert. Note that if He is available at an acceptable price, it is the preferred carrier for GC/MS and should be used. However, as shown in this work, H2 can be used if appropriate method adjustments are made to accommodate its use.</p>


News from LabRulezGCMS Library - Week 35, 2024

<p><strong>In the week from September 2, the following webinars await you in the field of gas / solid phase and especially Raman, FTIR, GC and GC/MS.</strong></p><blockquote><h4><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinars"><strong>👉 DETAILS AND REGISTRATION IN THE WEBINARS SECTION</strong></a></h4></blockquote><blockquote><p><strong>👉 Search and filter in the largest global database</strong> with over <strong>3 500 GC, LC, MS and spectroscopy webinars</strong>.</p></blockquote><h5><strong>1. &nbsp;SelectScience/Tecan: Streamline your sample preparation with Resolvex® prep</strong></h5><ul><li>We, 4.9.2024 16:00 CEST</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4181">Registration</a></li></ul><p>Specialists from Eprep will explain how the Resolvex® Prep simplifies chromatography and mass spectrometry sample preparation.</p><h5><strong>2. Metrohm: Latest Innovations in Near-Infrared Spectroscopy and how they can be a Game Changer for your Routine Analysis</strong></h5><ul><li>Th, 5.9.2024 16:00 CEST</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4242">Registration</a></li></ul><p>After a quick recap of the basics of NIR spectroscopy, we will show features like automatic model development, precise temperature control, and more that bring good vibrations to the QC laboratory.</p>

Webinars LabRulezGCMS Week 36/2024

<p><strong>In the next two weeks from September 9, the following webinars await you in the field of gas / solid phase and especially Raman, FTIR, GC and GC/MS.</strong></p><blockquote><h4><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinars"><strong>👉 DETAILS AND REGISTRATION IN THE WEBINARS SECTION</strong></a></h4></blockquote><blockquote><p><strong>👉 Search and filter in the largest global database</strong> with over <strong>3 500 GC, LC, MS and spectroscopy webinars</strong>.</p></blockquote><h5><strong>1. Phenomenex: Solid Phase Extraction Method Development</strong></h5><div class="sc-eecb5a47-15 uisAy"><div class="sc-eecb5a47-5 fnfCwD"><ul><li><div class="sc-eecb5a47-16 iJCuZC">Tu, 10.9.2024 11:00 CEST</div></li><li><div class="sc-eecb5a47-16 iJCuZC"><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4182">Registration</a></div></li></ul></div><p>Understand how to develop SPE methods from start to finish. Learn when and how to optimize SPE methods, and discover new tips and tricks to make SPE method development easier.</p></div><h5><strong>2. Agilent Technologies: Comprehensive Quality Control Testing of Biofuels to Ensure a Greener, more Sustainable Future</strong></h5><div class="sc-eecb5a47-15 uisAy"><div class="sc-eecb5a47-5 fnfCwD"><ul><li><div class="sc-eecb5a47-16 iJCuZC">Tu, 17.9.2024 10:00 CEST</div></li><li><div class="sc-eecb5a47-16 iJCuZC"><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4204">Registration</a></div></li></ul></div><p>Learn about the latest laboratory testing techniques that are used to ensure the quality, efficiency, and sustainability of modern biofuels.</p></div><h5><strong>3. Separation Science/Markes International: Advanced GC–MS Techniques in Polymer Chemistry</strong></h5><div class="sc-eecb5a47-15 uisAy"><div class="sc-eecb5a47-5 fnfCwD"><ul><li><div class="sc-eecb5a47-16 iJCuZC">Tu, 17.9.2024 11:00 CEST</div></li><li><div class="sc-eecb5a47-16 iJCuZC"><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4185">Registration</a></div></li></ul></div><p>Discover the latest trends and technologies in sampling and analysis of material emissions in the polymer industry.</p></div><h5><strong>4. Thermo Fisher Scientific: Discover the next generation of raw material ID testing for QA/QC</strong></h5><div class="sc-eecb5a47-15 uisAy"><div class="sc-eecb5a47-5 fnfCwD"><ul><li><div class="sc-eecb5a47-16 iJCuZC">Tu, 17.9.2024 16:00 CEST</div></li><li><div class="sc-eecb5a47-16 iJCuZC"><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4253">Registration</a></div></li></ul></div><p>Learn about the&nbsp;new features available in the TruScan G3 for pharmaceutical and biotechnology manufacturing QA/QC.</p></div><h5><strong>5. Agilent Technologies: Tips, Tricks, and Troubleshooting for Successful Headspace Analysis in GC</strong></h5><div class="sc-eecb5a47-15 uisAy"><div class="sc-eecb5a47-5 fnfCwD"><ul><li><div class="sc-eecb5a47-16 iJCuZC">Tu, 17.9.2024 17:00 CEST</div></li><li><div class="sc-eecb5a47-16 iJCuZC"><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/3915">Registration</a></div></li></ul></div><p>We go over the basics of headspace and how you can implement it successfully in the lab.</p></div><h5><strong>6. SGS: Clearing the Air: Understanding Airborne PFAS Exposure</strong></h5><div class="sc-eecb5a47-15 uisAy"><div class="sc-eecb5a47-5 fnfCwD"><ul><li><div class="sc-eecb5a47-16 iJCuZC">Tu, 17.9.2024 19:00 CEST</div></li><li><div class="sc-eecb5a47-16 iJCuZC"><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4219">Registration</a></div></li></ul></div><p>US EPA methods OTM45 and OTM-50, vapor intrusion, landfill gas monitoring, and the future of personal and occupational exposure monitoring.</p></div><h5><strong>7. Agilent Technologies: Alcoholic Beverages Virtual Symposium: Spirits</strong></h5><div class="sc-eecb5a47-15 uisAy"><div class="sc-eecb5a47-5 fnfCwD"><ul><li><div class="sc-eecb5a47-16 iJCuZC">Tu, 17.9.2024 20:00 CEST</div></li><li><div class="sc-eecb5a47-16 iJCuZC"><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4256">Registration</a></div></li></ul></div><p>How you can assure safety, authenticity, and quality of alcoholic beverages.</p><div class="sc-c459d889-0 fAWHTe"><strong>8. SelectScience: Master GC-MS analysis of volatile and semivolatile organic compounds</strong></div></div><div class="sc-eecb5a47-15 uisAy"><div class="sc-eecb5a47-5 fnfCwD"><ul><li><div class="sc-eecb5a47-16 iJCuZC">Th, 19.9.2024 17:00 CEST</div></li><li><div class="sc-eecb5a47-16 iJCuZC"><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4223">Registration</a></div></li></ul></div><p>How to boost throughput with the use of an enhanced tuning algorithm, faster data acquisition, and other novel GC-MS designs.</p></div>

Webinars LabRulezGCMS Week 37-38/2024

Quantitative determination of olefins in pyrolysis oils from waste plastics and tires using selective adsorption by Ag–SiO2 followed by GC×GC-FID

<p><strong>Our Library never stops expanding. What are the most recent contributions to LabRulezGCMS Library in the week of 2nd September 2024? Check out new documents from the field of the gas phase, especially GC and GC/MS techniques!</strong></p><blockquote><h4>👉 <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library"><strong>SEARCH THE LARGEST REPOSITORY OF DOCUMENTS ABOUT GCMS AND RELATED TECHNIQUES</strong></a></h4></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 to you applications and technical notes by <strong>Agilent Technologies</strong>, <strong>Shimadzu</strong>, and <strong>Thermo Fisher Scientific</strong>!</p><h4><strong>1. Shimadzu: </strong><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/an_01_00738_en_be6d7795f2.pdf"><strong>Residual NMP and Solvent Analysis in Lithium-ion Battery Cathode</strong></a></h4><ul><li>application</li></ul><p><strong>User Benefits</strong></p><ul><li>Analyze residual NMP and similar solvent structures in the cathode of lithium-ion batteries.</li><li>Optimize drying conditions in the cathode manufacturing process and quantify the amount of residual solvents for quality control.</li><li>Minimize equipment footprint by combining Brevis GC-2050 and GCMS-QP2050.</li></ul><p><strong>Introduction:</strong> Lithium-ion batteries (LiB) consist of cathode and anode, electrolyte, separator, etc. The electrodes are formed by coating a slurry of active material, conductive additives, binders, etc., mixed<br>in an organic solvent, on a metal film (current collector) and then dried. N-Methyl-2-pyrrolidone (NMP) is known as an organic solvent used in solvent-based slurries, and especially for quality control of the cathode, the residual amount of NMP in the cathode is examined during the drying process.</p><p>In this application, a simple analysis method for residual NMP in the cathode of lithium-ion battery NCM (nickel-cobalt-manganese ternary material) using GC-FID with headspace method is introduced. In addition, results of qualitative analysis of other solvents remaining in the NCM cathode using GC-MS and<br>comparison of residual solvent amounts in five different cathodes with different drying processes are also presented.</p><p><strong>Summary: </strong>By using headspace GC-FID, it is possible to easily analyze residual NMP in the cathode and quantify residual solvents without the need for preprocessing. Additionally, with headspace GC-MS, qualitative analysis of residual organic solvents can also be performed.</p><p>Using compact models such as Brevis GC-2050 or GCMS-QP2050 allows for minimization of experimental space and detailed analysis of solvent analysis for each drying process. This can be applied to quality control and research and development in the cathode manufacturing process.</p><h4><strong>2. </strong><style type="text/css"></style><span style="font-family:Arial;"><span style="font-style:normal;font-weight:normal;" data-sheets-root="1"><strong>Agilent Technologies</strong></span></span><strong>: </strong><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/an_forensic_triple_quad_mrm_database_toxicological_5994_7594en_agilent_0dbf3ad769.pdf"><strong>A Forensic Triple Quadrupole GC/MS MRM Database for Forensic and Toxicological Workflows</strong></a></h4><ul><li>application</li></ul><p><strong>Abstract:</strong> Systematic toxicological analysis is crucial in forensic laboratories, requiring robust and reliable analytical methods. Gas chromatography coupled to triple quadrupole mass spectrometry (GC/TQ) is a versatile and widely used technique that provides uniform results across instruments and laboratories. The aim of this study was to establish a database of multiple reaction monitoring (MRM) transitions for<br>toxicologically relevant compounds amenable to GC/MS. The resulting curated database includes 176 entries, including 154 unique compounds with up to 12 transitions per compound. The database allows for instantly building methods for targeted screening and confident quantitation of GC-amenable, forensic, and toxicologically relevant compounds.</p><p>The database is available for download as a CSV file in Appendix 1 of this application note.</p><p><strong>Conclusion:</strong> The forensic toxicology database, with a curated set of 1,803 MRM transitions for 176 toxicologically relevant compounds, was successfully developed. The compounds included &nbsp;benzodiazepines, antidepressants, opioids, and drugs of abuse. The application of this MRM method to<br>an authentic real-world sample showcased its ability to detect and quantitate toxicants at trace levels due to the high sensitivity and selectivity of the MS/MS approach. This approach addresses limitations when relying solely on full scan data acquisition mode.</p><p>The developed MRM database can be used for simplified data acquisition method creation, providing a valuable resource for the development of screening and quantitation methods in forensic labs. The developed MRM curation workflow showed promise for continuous expansion, offering a uniform and practical approach for adding new chemicals to the database.</p><h4><strong>3. </strong><style type="text/css"></style><span style="font-family:Arial;"><span style="font-style:normal;font-weight:normal;" data-sheets-root="1"><strong>Agilent Technologies</strong></span></span><strong>: </strong><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/te_hydroinert_ei_source_functionality_longevity_5994_7680en_agilent_991ba3a869.pdf"><strong>Optimizing HydroInert EI Source Functionality and Longevity</strong></a></h4><ul><li>technical note</li></ul><p><strong>Introduction: </strong>The benefits of hydrogen in gas chromatography (GC) are widely accepted, as it can be generated in the lab in a cost-effective manner, produces fast chromatography, and allows for higher sample throughput. Since hydrogen is a reactive gas, hydrogenation and dechlorination reactions can and do occur in the mass spectrometer electron ionization (EI) source. These reactions can make applying hydrogen carrier gas to many applications difficult. A specially designed extractor source for the Agilent Inert Plus GC/MSD and triple quadrupole GC/MS systems address these hydrogen-related issues and improves performance with hydrogen carrier gas. The Agilent HydroInert source (Figure 1) with H<sub>2</sub> carrier gas retains mass spectral fidelity and can allow users to continue to use existing helium-based mass spectral libraries.</p><p>When adopting hydrogen for GC/MS analysis, there are several factors to consider. First, hydrogen is a reactive gas, and it may potentially cause chemical reactions in the inlet, column, and sometimes the MS EI source, which can change analysis results. To address potential issues in the MS source while using hydrogen, the HydroInert source was used. Additional information can be found in the Agilent technical overview of the HydroInert source.<sup>1</sup> Second, for GC/MS applications, hardware changes in the gas chromatograph and mass spectrometer are recommended when switching to hydrogen carrier gas. The Agilent Helium to Hydrogen Carrier Gas Conversion Guide<sup>2</sup> describes in detail the steps for conversion from helium to hydrogen carrier gas. Lastly, it is recommended that when working with flammable or explosive gases, laboratories maintain proper safety in gas handling and use. Further information on the<br>safe use of hydrogen can be found in the Agilent Hydrogen Safety Manual<sup>3</sup> and Hydrogen Safety for the Agilent GC System Guide.<sup>4,5</sup></p><p><strong>Conclusion:</strong> Agilent HydroInert source longevity is dependent on application and method conditions. However, by using some of the best practices highlighted above, the longevity of HydroInert parts can be prolonged. The HydroInert source cannot be mechanically or chemically cleaned, thus when source parts show reduced functionality, replacement of the recommended parts above is required to restore functionality. Replacement intervals will be method- and application-dependent.</p><h4><strong>4. </strong><style type="text/css"></style><span style="font-family:Arial;"><span style="font-style:normal;font-weight:normal;" data-sheets-root="1"><strong>Thermo Fisher Scientific</strong></span></span><strong>: </strong><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/AN_002784_Improvements_for_the_analysis_of_volatile_VOC_and_very_volatile_VVOC_organic_compounds_using_In_Tube_Extraction_Dynamic_Headspace_ITEX_DHS_and_cryogen_free_refocusing_4_bd362df5a5.pdf"><strong>Improvements for the analysis of volatile (VOC) and very volatile (VVOC) organic compounds using In-Tube Extraction- Dynamic Headspace (ITEX-DHS) and cryogen-free refocusing</strong></a></h4><ul><li>application</li></ul><p><strong>Goal: </strong>To demonstrate how the technological development of dynamic headspace extraction/enrichment techniques, such as ITEX-DHS (In-Tube Extraction-Dynamic Headspace) coupled to a cryogen-free refocusing in the PTV injector, enables the achievement of lower detection limits for volatile and very volatile organic compounds.</p><p><strong>Keywords:</strong> VOC, VVOC, water, dynamic headspace, ITEX-DHS, refocusing, PTV, TRACE 1610 GC, TriPlus RSH SMART autosampler</p><p><strong>Conclusion:</strong> The use of the ITEX-DHS technique for headspace enrichment coupled to cryogen-free refocusing into the PTV injector is a suitable approach for trace level analysis of VOC and VVOC in water samples, offering a clean method to comply with more stringent regulatory limits of quantitation.</p><ul><li>Combined with refocusing prior to transfer into the column and SIM acquisition mode, the ITEX-DHS technique achieves limits of quantification at low ppt levels and extrapolated limits of detection in the sub-ppt range, even for VVOC such as vinyl chloride, with high recovery precision (&lt;5% RSD) and a linear response over four orders of magnitude.</li><li>ITEX-DHS offers a flexible enrichment technique capable of handling low and high concentrated samples to comply with different sensitivity requirements.</li><li>The complete workflow, from method set up to data processing and reporting, can be fully controlled through Chromeleon CDS, which greatly facilitates operations on a day-to-day basis.</li></ul>

News from LabRulezGCMS Library - Week 36, 2024

Simple on-site extraction and GC-MS analysis of rotenone and degradation products for monitoring invasive fish eradication treatments in fresh and brackish waters

<p><strong>In the week from September 16, the following webinars await you in the field of gas / solid phase and especially Raman, FTIR, GC and GC/MS.</strong></p><blockquote><h4><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinars"><strong>👉 DETAILS AND REGISTRATION IN THE WEBINARS SECTION</strong></a></h4></blockquote><blockquote><p><strong>👉 Search and filter in the largest global database</strong> with over <strong>3 500 GC, LC, MS and spectroscopy webinars</strong>.</p></blockquote><h5><strong>1. Agilent Technologies: Comprehensive Quality Control Testing of Biofuels to Ensure a Greener, more Sustainable Future</strong></h5><ul><li>Tu, 17.9.2024 10:00 CEST</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4204">Registration</a></li></ul><p>Learn about the latest laboratory testing techniques that are used to ensure the quality, efficiency, and sustainability of modern biofuels.</p><h5><strong>2. Separation Science/Markes International: Advanced GC–MS Techniques in Polymer Chemistry</strong></h5><ul><li>Tu, 17.9.2024 11:00 CEST</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4185">Registration</a></li></ul><p>Discover the latest trends and technologies in sampling and analysis of material emissions in the polymer industry.</p><h5><strong>3. Waters Corporation: Empower Tips: Ask Me Anything About Processing Data - Part 1</strong></h5><ul><li>Tu, 17.9.2024 16:00 CEST</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4288">Registration</a></li></ul><p>In the first part of this webinar series, we will explore the algorithms and learn how to set the parameters in a logical fashion.</p><h5><strong>4. Thermo Fisher Scientific: Discover the next generation of raw material ID testing for QA/QC</strong></h5><ul><li>Tu, 17.9.2024 16:00 CEST</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4253">Registration</a></li></ul><p>Learn about the&nbsp;new features available in the TruScan G3 for pharmaceutical and biotechnology manufacturing QA/QC.</p><h5><strong>5. Agilent Technologies: Tips, Tricks, and Troubleshooting for Successful Headspace Analysis in GC</strong></h5><ul><li>Tu, 17.9.2024 17:00 CEST</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/3915">Registration</a></li></ul><p>We go over the basics of headspace and how you can implement it successfully in the lab.</p><h5><strong>6. SGS: Clearing the Air: Understanding Airborne PFAS Exposure</strong></h5><ul><li>Tu, 17.9.2024 19:00 CEST</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4219">Registration</a></li></ul><p>US EPA methods OTM45 and OTM-50, vapor intrusion, landfill gas monitoring, and the future of personal and occupational exposure monitoring.</p><h5><strong>7. Agilent Technologies: Alcoholic Beverages Virtual Symposium: Spirits</strong></h5><ul><li>Tu, 17.9.2024 20:00 CEST</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4256">Registration</a></li></ul><p>How you can assure safety, authenticity, and quality of alcoholic beverages.</p><h5><strong>8. SelectScience: Master GC-MS analysis of volatile and semivolatile organic compounds</strong></h5><ul><li>Th, 19.9.2024 17:00 CEST</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4274">Registration</a></li></ul><p>How to boost throughput with the use of an enhanced tuning algorithm, faster data acquisition, and other novel GC-MS designs.</p>

Webinars LabRulezGCMS Week 38/2024

<p><strong>Our Library never stops expanding. What are the most recent contributions to LabRulezGCMS Library in the week of 9th September 2024? 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 to you applications by <strong>Agilent Technologies</strong>, <strong>Shimadzu</strong>, and <strong>Thermo Fisher Scientific</strong> and poster by <strong>LECO</strong> from ACS meeting!</p><h4><strong>1. Thermo Fisher Scientific: </strong><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/an_002952_gc_ms_isq_environmental_an002952_na_en_9738609742.pdf"><strong>Adhering to U.S. EPA Method 524.2 for the analysis of volatile organic compounds in drinking water</strong></a></h4><ul><li>application</li></ul><p><strong>Goal: </strong>Demonstration of a routine analytical method that meets the requirements outlined in U.S. EPA 524.2 for the quantitation of volatile organic compounds (VOCs) in drinking water, using the Teledyne LABS Tekmar Lumin Purge and Trap (P&amp;T) concentrator paired with the AQUATek LVA autosampler system along with a Thermo Scientific™ ISQ™ 7610 MS system coupled with a Thermo Scientific™ TRACE™ 1610 gas chromatograph (GC) and Thermo Scientific™ Chromeleon™ Chromatography Data System (CDS). Method linearity, method detection limit (MDL), precision, and accuracy were assessed to evaluate method performance.</p><p><strong>Introduction:</strong> Analytical testing labs play a crucial role in monitoring surface, ground, and drinking water for volatile organic compounds (VOCs). Common by-products in the processing of household and industrial products, VOCs can contaminate water sources, potentially harming the environment and public health. To safeguard against this, labs use the U.S. EPA Method 524.21 to test water for the presence of VOCs, including four trihalomethane disinfection by-products. This procedure utilizes Purge and Trap (P&amp;T) procedures to remove VOCs with high volatility and low water solubility from water samples, followed by gas chromatography-mass spectrometry (GC-MS).</p><p><strong>Conclusion:</strong> The TRACE 1610 GC, the ISQ 7610 system, and the Tekmar Lumin P&amp;T with the AQUATek LVA autosampler system together offer benefits for executing U.S. EPA Method 524.2. The Tekmar Lumin P&amp;T concentrator enhances sample throughput through efficient trap cooling and moisture control, thus reducing peak interference and extending GC column life. The ISQ 7610 system’s VPI and ExtractaBrite ion source allow ionization source and analytical column replacement without venting the instrument, ensuring minimal downtime, and the XLXR™ detector offers extended linear dynamic range. The collective technology addresses routine VOC analysis challenges, ensuring robust sensitivity, maximized output, and consistent method compliance. The ISQ 7610 system equipped with the VPI coupled with the Tekmar Lumin P&amp;T and the AQUATek LVA autosampler exceeds all the requirements outlined in U.S. EPA Method 524.2 for analysis of VOCs in drinking water:</p><ul><li>Excellent linearity for all compounds was demonstrated with the %RSD of the calibration response factors passing all method requirements.</li><li>MDL and precision for seven 0.5 ppb standards showed no interference from excessive water and produced very reproducible results. The average MDL result for all 83 target compounds was 0.06 ppb with a precision of 4.06%.</li><li>The precision for n=31 samples over 189 injections displayed &lt;30% RSD accuracy for all compounds as the method requires. The average precision for all 83 target compounds and 2 surrogates gave a %RSD of 6.43% with an accuracy of 98% recovering the compounds. Individually, 4-bromofluorobenzene and 1,2-dichlorobenzene-d4 had a 7.68% RSD with an accuracy of 98% and 4.95% RSD and an accuracy of 95%, respectively, over 189 injections and almost four days of uninterrupted analysis.</li></ul><h4><strong>2. Shimadzu: </strong><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/an_01_00706_en_f95bd4b605.pdf"><strong>Analysis of Denatured Fuel Ethanol with Brevis GC-2050 Using ASTM D5501</strong></a></h4><ul><li>application</li></ul><p><strong>User Benefits</strong></p><ul><li>The compact design of the Brevis GC-2050 enables space-saving in the laboratory.</li><li>As an alternative gas for helium, hydrogen can be used as the carrier gas.</li><li>&nbsp;Analysis of ethanol and methanol in fuels based on ASTM D5501 is possible.</li></ul><p><strong>Introduction</strong></p><p>Bioethanol has attracted attention as a form of renewable energy which can be obtained from biomasssuch as corn and sugar cane. ASTM D5501 provides a test method for determination of the concentrations of ethanol and methanol in fuels for concentrations of ethanol from 20 to 100 wt% and concentrations of methanol from 0.01 to 0.6 wt%.</p><p>In this Application News article, measurements of the purity of ethanol containing gasoline as a denaturant as specified in ASTM D5501 were carried out with a Brevis GC-2050 gas chromatograph, using helium and hydrogen asthe carrier gases.</p><p><strong>Conclusion</strong></p><p>Ethanol purity tests were carried out as provided in ASTM D5501 using a Brevis GC-2050 gas chromatograph. The splitter linearity test showed no inlet discrimination so that accurate qualitative analysis could be made for denatured fuel ethanol with the wide boiling range components regardless of whether helium or hydrogen was used as the carrier gas.</p><h4><strong>3. Agilent Technologies: </strong><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/an_aldehydes_beer_pal3_autosampler_5977c_gc_msd_5994_7633en_agilent_1fe3b8541c.pdf"><strong>Analysis of Aldehydes in Beer by Agilent PAL3 Autosampler and 5977C GC/MSD</strong></a></h4><ul><li>application</li></ul><p><strong>Abstract</strong></p><p>This application note describes a method for quantitation of four aldehydes (hexanal, furfural, phenylacetaldehyde, and trans-2-nonenal) responsible for off-flavors in beer using an Agilent 8890/5977C GC/MSD with an Agilent PAL3 (SPME) autosampler. The method used fully automated, solvent-free extraction and on-fiber derivatization. The aldehyde compounds were derivatized with the derivatization agent O-(2,3,4,5,6-pentafluorobenzyl)hydroxylamine hydrochloride (PFBHA) using the on-fiber derivatization procedure. The derivatization agent was first adsorbed onto an Agilent 65 µm PDMS/DVB fiber. Next, the fiber was inserted into a 20 mL headspace vial containing a 2 mL beer sample with agitation at 60 °C for 30 minutes. Both extraction and derivatization procedures were automatically performed using the PAL3 autosampler. The method demonstrated excellent sensitivity, with detection limits of 0.0009 µg/L for hexanal, 0.52 µg/L for furfural, 0.015 µg/L for phenylacetaldehyde, and 0.003 µg/L for trans-2-nonenal. The limits of the quantification for the four compounds were 0.003, 1.72, 0.05, and 0.01&nbsp;µg/L, respectively. The four aldehydes were successfully quantified in four beer samples purchased from a supermarket. Good repeatability was demonstrated with RSD &lt; 4.9% based on three replicate injections of the four beer samples for all four&nbsp;aldehydes.</p><p><strong>Conclusion</strong></p><p>This application note describes the quantitative analysis of four aldehydes (hexanal, furfural, phenylacetaldehyde, and trans-2-nonenal) responsible for off-flavors in beer using an Agilent 8890/5977C GC/MSD with a PAL3 (SPME) autosampler. This method offers the advantages of full automation, rapid analysis, solvent-free extraction, and on-fiber derivatization. With this automated solution, excellent sensitivity was demonstrated for the detection of hexanal (0.0009 μg/L), furfural (0.52 μg/L), phenylacetaldehyde (0.015&nbsp;μg/L), and trans-2-nonenal (0.003 μg/L). Four different brands of beer were analyzed, with hexanal detected in the range of 0.45 to 1.56 μg/L, furfural in the range of 6.62&nbsp;to 50.37 μg/L, phenylacetaldehyde in the range of 6.64 to 10.51&nbsp;μg/L, and trans-2-nonenal in the range of 0.031 to 0.062&nbsp;μg/L. Good repeatability was demonstrated with RSD&nbsp;&lt;&nbsp;4.9% based on three replicate injections of the four beer samples for all four aldehydes.</p><h4><strong>4. LECO: </strong><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/hf_acs21_lpss_284_c35134b9cd.pdf"><strong>Combining GC with MS and Olfactory Detection for a Variety of Food, Flavor, and Fragrance Analyses</strong></a></h4><ul><li>Poster / <strong>ACS</strong></li></ul><p><strong>INTRODUCTION</strong></p><p>Gas chromatography (GC) coupled with mass spectrometry (MS) is an important tool for the characterization of a wide range of food, flavor, and fragrance samples. The components most likely to contribute to the aroma of a sample tend to be volatile and semi-volatile analytes, and GC-MS is well-suited for this type of analysis. Complex samples are effectively separated into the individual analyte components with GC. Time-of-Flight (TOF) MS detection provides important information towards the identification of these potentially important components of the sample with full m/z range data that can be library searched and that is also optimal for deconvolution algorithms. The incorporation of olfactory (O) detection with this data is particularly helpful for connecting the identified features with their contributions to the overall aroma or flavor. This type of sensory directed analysis highlights regions of interest and leads to specific analytes of interest for a focused review of the data. This combination of tools can separate and identify analytes and then determine those that are most important for contributing to the sensory characteristics of the sample. A variety of samples were analyzed with this combination of tools, and the benefits of using the information together are highlighted.</p><p><strong>CONCLUSIONS</strong></p><p>In this work, the combination of a GC separation with MS and O for detection provided a powerful and efficient analytical platform to isolate individual analytes, identify those isolated analytes, and connect them to their sensory impacts. The olfactory data allowed for sensory directed analysis. In each case, the GC separation and full m/z range TOFMS data were crucial for determining the identification of the feature responsible for the characteristic aroma. This collection of tools was demonstrated for the characterization of the most aroma impacting components of a nutmeg essential oil, the distinction of sensory differences in cilantro, and the determination of an off-odor in beer.</p>

News from LabRulezGCMS Library - Week 37, 2024

<p><strong>In the week from September 23, the following webinars await you in the field of gas / solid phase and especially Raman, FTIR, GC and GC/MS.</strong></p><blockquote><h4><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinars"><strong>👉 DETAILS AND REGISTRATION IN THE WEBINARS SECTION</strong></a></h4></blockquote><blockquote><p><strong>👉 Search and filter in the largest global database</strong> with over <strong>3 500 GC, LC, MS and spectroscopy webinars</strong>.</p></blockquote><h5><strong>1.&nbsp;Mettler-Toledo: Automated Data Management for LC/GC Workflows</strong></h5><ul><li>Mo, 23.9.2024 10:30 CEST</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4226">Registration</a></li></ul><p>How can you support digitalized and scalable sample preparation processes for better chromatography results.</p><h5><strong>2. Agilent Technologies: PFAS in Food Supply Chains: Regulations and Analytical Approaches: in association with AOAC India Section</strong></h5><ul><li>Tu, 24.9.2024 08:30 CEST</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4281">Registration</a></li></ul><p>PFAS characteristics and the challenges they present to food safety.</p><h5><strong>3. Waters Corporation: Chromatography - APGC</strong></h5><ul><li>Tu, 24.9.2024 15:00 CEST</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4307">Registration</a></li></ul><p>Discover the advantages of GC coupled to MS under atmospheric pressure (Atmospheric Pressure GC/ APGC) as a powerful alternative to electron ionization (EI) for GC-MS.</p><h5><strong>4. Agilent Technologies: Alcoholic Beverages Virtual Symposium: Wine</strong></h5><ul><li>Tu, 24.9.2024 20:00 CEST</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4259">Registration</a></li></ul><p>How you can assure safety, authenticity, and quality of alcoholic beverages.</p><h5><strong>5. Waters Corporation: General Sample Preparation</strong></h5><ul><li>We, 25.9.2024 09:30 CEST</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4308">Registration</a></li></ul><p>Join us in exploring SPE key parameters and best practices for implementing successful SPE methods.</p><h5><strong>6. Waters Corporation: Automated Sample Preparation</strong></h5><ul><li>We, 25.9.2024 11:00 CEST</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4309">Registration</a></li></ul><p>The Andrew+™ pipetting robot offers fully automated liquid handling using electronic pipettes and labware holders.</p><h5><strong>7. Agilent Technologies: Sample Cleanup: Method Development for Solid Phase Extraction and Beyond</strong></h5><ul><li>We, 25.9.2024 17:00 CEST</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/3917">Registration</a></li></ul><p>We’ll discuss tips for selecting, developing, and implementing SPE methods. We’ll also discuss newly developed targeted filtration options and their benefits.</p><h5><strong>8. LECO: Non-Targeted Screening in Sustainable Fuels: Exploring Method Development and Fuel Quality Assessment Using GCxGC-MS and Hyphenated Techniques</strong></h5><ul><li>Th, 26.9.2024 14:00 CEST</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4296">Registration</a></li></ul><p>Embark on a journey of discovery in chemical analysis, with each instalments of our monthly webinar series delivering fresh perspectives and invaluable insights.</p>

Webinars LabRulezGCMS Week 39/2024

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Webinars LabRulezGCMS Week 39/2024

News from LabRulezGCMS Library - Week 37, 2024

Simple on-site extraction and GC-MS analysis of rotenone and degradation products for monitoring invasive fish eradication treatments in fresh and brackish waters

Webinars LabRulezGCMS Week 38/2024

News from LabRulezGCMS Library - Week 36, 2024

Quantitative determination of olefins in pyrolysis oils from waste plastics and tires using selective adsorption by Ag–SiO2 followed by GC×GC-FID

Webinars LabRulezGCMS Week 37-38/2024

News from LabRulezGCMS Library - Week 35, 2024

Automating and Extending Comprehensive Two-Dimensional Gas Chromatography Data Processing by Interfacing Open-Source and Commercial Software

Webinars LabRulezGCMS Week 36/2024

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