<p><strong>Our Library never stops expanding. What are the most recent contributions to LabRulezGCMS Library in the week of 20th January 2025? 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 applications and other documents by <strong>Shimadzu, Agilent Technologies </strong>and <strong>Thermo Fisher Scientific</strong>!</p><h4><strong>1. Shimadzu Corporation: Analysis of Volatile Organic Compounds (VOCs) in Water Using Trap-Headspace-GCMS in Accordance with US EPA Method 8260D Criteria</strong></h4><ul><li>Application note</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/paper/28645"><strong>Full PDF for download</strong></a></li></ul><h5><strong>User Benefits</strong></h5><ul><li>Using trap-headspace-GCMS as an alternative technique to purge-and-trap with GCMS in accordance with US EPA Method 8260D criteria for the analysis of VOCs in water matrix.</li><li>Capability of analyzing volatile organic compounds (VOCs) at very low limit of quantitation, as low as 0.5 ng/mL.</li></ul><h5><strong>Introduction</strong></h5><p>According to United States Environmental Protection Agency (US EPA), volatiles organic compounds (VOCs) are defined as compounds with high vapor pressure that can easily evaporate into gases. Improper dumping of waste or industrial leachates contaminates underground water. This contaminated water exposes humans to VOCs in their daily lives. Each VOC poses different exposure risk based on its individual constituents. To protect human health and the environment, the US EPA developed Method 8260D1) to identify and quantify VOCs in water using single quadrupole GCMS.</p><p>Purge-and-trap is a common sampling technique for this application. However, in this study, Shimadzu’s Trap-Headspace system is utilized as an alternative sampling technique and is evaluated against EPA 8260D criteria. VOCs sampled from the headspace are concentrated in a trap before being injected into the GC, providing high sensitivity in the analysis. The headspace system, <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?instrumentationItems=6&amp;mainauthorItems=1&amp;search=HS-20+NX"><strong>HS-20 NX</strong></a> (Trap Model), also features heated and inert sample lines with a short transfer line to suppress analytes adsorption. In this application news, the HS-20 NX (Trap Model) is coupled with <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?instrumentationItems=3&amp;mainauthorItems=1&amp;search=QP2020+NX"><strong>Shimadzu GCMS-QP2020 NX</strong></a> (Fig. 1) to achieve high sensitivity in VOCs in water analysis.</p><h5><strong>Conclusion</strong></h5><p>The analysis results unequivocally validate the concept of using trap-headspace system as a viable pretreatment method for further exploration and application for the US EPA Method 8260D.</p><h4><strong>2.&nbsp;Agilent Technologies: Analysis of Sulfides, Formaldehyde, and Organic Halides in High-Purity Hydrogen for Fuel Cell Vehicles</strong></h4><ul><li>Application note</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/paper/28649"><strong>Full PDF for download</strong></a></li><li>Using an Agilent <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=10&amp;search=8890"><strong>8890 GC</strong></a>/<a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=10&amp;search=8355"><strong>8355 SCD</strong></a>/<a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=10&amp;search=5977"><strong>5977 MSD System</strong></a></li></ul><h5><strong>Abstract</strong></h5><p>This application note describes a robust analytical procedure for the detection of sulfides, formaldehyde, and organic halides in hydrogen for fuel cell vehicles. This analysis was executed using an Agilent 8890 gas chromatography (GC) system equipped with an Agilent 8355 sulfur chemiluminescence detector (SCD) and an Agilent 5977 mass spectrometer detector (MSD). Samples were preconcentrated using a thermal desorption system, followed by separation on an Agilent J&amp;W DB-Sulfur SCD column. A purged two-way splitter was used to split the sample at a 3:1 ratio onto the SCD and MSD. This flexible configuration demonstrated excellent performance for these three categories of compounds. The correlation coefficients for all target compounds exceeded 0.9971, with reproducibility results varying between 0.3% and 7.9%. The detection limits for sulfides, formaldehyde, and organic halides were 0.01, 0.1, and 0.5 nmol/mol, respectively.</p><h5><strong>Introduction</strong></h5><p>Contrasted with traditional internal combustion engine vehicles, hydrogen fuel cell vehicles (FCVs) that use hydrogen as an energy source present many advantages. These advantages include superior conversion efficiency and zero emissions, thus being esteemed as another groundbreaking revolution in the automobile industry.<sup>1</sup> FCVs deploy proton exchange membrane fuel cells (PEMFCs), transforming chemical energy into electrical energy through the reaction between hydrogen and oxygen facilitated by a catalyst. The purity of hydrogen fundamentally determines the battery performance and lifespan. Hydrogen derived from fossil fuels, for example, referred to as grey hydrogen, is a substantial source. Grey hydrogen can include impurities, such as sulfides, carbon monoxide, carbon dioxide, ammonia, light hydrocarbons, formaldehyde, formic acid, and inert gases originating from the raw materials or the chemical reaction process.<sup>2</sup> Other colors of hydrogen from different sources may include various combinations of impurities as well. These impurities are crucial elements affecting the durability of the fuel cell. Sulfides are severe catalyst poisons, causing irreversible degradation of fuel cell performance even at part per trillion (ppt) levels. Both CO and CO<sub>2</sub> impurities in the hydrogen fuel can cause fuel cell performance degradation, with CO being more severe. Formaldehyde, an intermediate product in the process of hydrogen production from natural gas or methanol, has a poisoning mechanism like CO, but is more harmful. Trace amounts of ammonia can decrease the mass transfer ability of the electrolyte membrane, leading to irreversible degradation of the battery performance. Halides also irreversibly affect the performance of hydrogen fuel cells. Inert impurities in hydrogen (such as He, Ar, N<sub>2</sub>) do not poison the fuel cell but dilute the hydrogen fuel, reducing the cell potential and leading to power loss.</p><p>To ensure the long-term stable operation of hydrogen fuel cells, various organizations have established quality standards for hydrogen used in FCVs. The International Organization for Standardization (ISO) and the Society of Automotive Engineers (SAE) in the United States have established specific standards for hydrogen used in PEMFCs, namely ISO 14687-20193 and SAE J2719-2015.4 China has also established GB/T 37244-20185 to regulate the quality of hydrogen products. These standards consistently specify limits for certain impurities in hydrogen, such as sulfides not exceeding 0.004 μmol/mol, formaldehyde not exceeding 0.01 μmol/mol, and total halides not exceeding 0.05 μmol/mol. The GB/T 44243-20246 method details the determination of sulfide, formaldehyde, and organic halides in hydrogen for FCVs, gives reference instrument configurations, and also presents performance results.</p><p>In accordance with those standards, this study has established a comprehensive analytical method for multiple key trace impurities in hydrogen for FCVs. An analytical platform has been designed for seven sulfides, formaldehyde, and eight organic halides. Sulfides are detected using a GC/SCD, while formaldehyde and organic halides are detected using a GC/MSD. The detection limits of all compounds in this study fully met the requirements for hydrogen quality control described in ISO 14687-2019, SAE J2719-2015, and GB/T 37244-2018 methods.</p><h4><strong>3.&nbsp;Thermo Fisher Scientific: Gas chromatography consumables ordering guide</strong></h4><ul><li>Guide</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/paper/28640"><strong>Full PDF for download</strong></a></li></ul><p>Proven consumables for optimum system performance.</p><h5><strong>Select the right GC consumable for your GC system</strong></h5><p>Optimize your gas chromatography (GC) system’s performance by selecting the proper GC consumables. Reference the compatibility and recommended use when ordering your consumables for the following systems:</p><ul><li>Thermo Scientific™ TRACE™ 1300 and TRACE™ 1600 Series Gas Chromatographs</li><li>Thermo Scientific™ AI/AS 1310 and AI/AS 1610 Liquid Autosamplers</li><li>Thermo Scientific™ TriPlus™ RSH and TriPlus™ RSH SMART Autosamplers</li><li>Thermo Scientific™ TriPlus™ 500 Headspace Autosampler</li></ul><h5><strong>Contents</strong></h5><ul><li>GC syringes and SPME arrows and fibers<ul><li>AI/AS 1310 and AI/AS 1610 liquid autosamplers</li><li>TriPlus RSH and TriPlus RSH SMART autosamplers</li></ul></li><li>Injection ports<ul><li>iConnect Split/Splitless (SSL) injector module</li><li>iConnect Programmable Temperature Vaporizer (PTV) injector module</li></ul></li><li>Mass spectrometer transfer line connections</li><li>Gas management</li><li>GC columns</li><li>GC column connectors</li><li>Sample handling</li></ul>

News from LabRulezGCMS Library - Week 4, 2025

<p><strong>In the week from January 27, the following webinars await you in the field of gas / solid phase and especially Raman, FTIR, GC and GC/MS.</strong></p><blockquote><p><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinars"><strong>👉 DETAILS AND REGISTRATION IN THE WEBINARS SECTION</strong></a></p><p><strong>👉 Search and filter in the largest global database</strong> with over <strong>4 000 GC, LC, MS and spectroscopy webinars</strong>.</p></blockquote><h5><strong>1. Agilent Technologies: Sample ID and Material Analysis by Handheld FTIR</strong></h5><div><div><ul><li><div>Tu, 28.1.2025 11:00 CET</div></li><li><div><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4645">Registration</a></div></li></ul></div><p>Learn how the Agilent 4300 can deliver an actionable result at site or in production in less than 30 seconds.</p></div><h5><strong>2.&nbsp;Separation Science/Markes International: Real-World Implementation of Dual Canister and Tube Analysis of Hazardous Air Pollutants Using TD–GC–MS</strong></h5><div><div><ul><li><div>Tu, 28.1.2025 11:00 CET</div></li><li><div><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4642">Registration</a></div></li></ul></div><p>In this webinar, join environmental chemistry experts as they share Biochemie Lab’s journey in integrating both canister and tube sampling.</p></div><h5><strong>3.&nbsp;Mettler-Toledo: Routine Testing of Balances and Scales</strong></h5><div><div><ul><li><div>Tu, 28.1.2025 14:30 CET</div></li><li><div><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4657">Registration</a></div></li></ul></div><p>This webinar will give you a good understanding of why balance and scale testing is crucial for the accuracy of your weighing results in laboratory and production environments.</p></div><h5><strong>4.&nbsp;Technology Networks/Agilent Technologies: From Residues to Regulations: The Evolution of Pesticide Analysis With GC-MS</strong></h5><div><div><ul><li><div>We, 29.1.2025 17:00 CET</div></li><li><div><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4689">Registration</a></div></li></ul></div><p>This live panel discussion will explore key challenges faced by the industry, technological innovations driving change and emerging trends that are shaping the future of pesticide analysis.</p></div><h5><strong>5.&nbsp;US HUPO: Don’t Just Trust the Algorithm: Why You Need To Look at Your Spectra</strong></h5><div><div><ul><li><div>We, 29.1.2025 18:00 CET</div></li><li><div><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4679">Registration</a></div></li></ul></div><p>Join us for a lesson in how to look at your spectra from Sue Weintraub. Using examples from her research, Sue will highlight the importance of looking at mass spectra and teach you how to get started.</p></div>

Webinars LabRulezGCMS Week 5/2025

<p><strong>In the week from February 3, the following webinars await you in the field of gas / solid phase and especially Raman, FTIR, GC and GC/MS.</strong></p><blockquote><p><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinars"><strong>👉 DETAILS AND REGISTRATION IN THE WEBINARS SECTION</strong></a></p><p><strong>👉 Search and filter in the largest global database</strong> with over <strong>4 000 GC, LC, MS and spectroscopy webinars</strong>.</p></blockquote><h5><strong>1. Agilent Technologies: Peak Perfection: A Guide to GC troubleshooting</strong></h5><div><div><ul><li><div>Tu, 4.2.2025 17:00 CET</div></li><li><div><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4514">Registration</a></div></li></ul></div><p>We will discuss some of the most common chromatographic issues that you experience with Gas Chromatography and take a logical approach to finding the root cause and correcting the problem.</p></div><h5><strong>2. GERSTEL: Determination of mineral oil residues HPLC-GC analysis of MOSH &amp; MOAH</strong></h5><div><div><ul><li><div>We, 5.2.2025 10:00 CET</div></li><li><div><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4639">Registration</a></div></li></ul></div><p>Experience the LC-GC-FID analysis for MOSH/MOAH in our informative webinar! We will introduce you to the key features of the GERSTEL LC-GC-FID system and show you how it simplifies your daily work.</p></div><h5><strong>3. DataApex: Clarity 10 Webinar</strong></h5><div><div><ul><li><div>Th, 6.2.2025 09:00 CET</div></li><li><div><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4696">Registration</a></div></li></ul></div><p>Discover the new Dual Chromatogram Mode for dual tower samplers, enhanced User Account settings, updated control modules, Extensions' improvements, and more.</p></div><h5><strong>4. Anton Paar: Data Integrity - the Anton Paar way</strong></h5><div><div><ul><li><div>Th, 6.2.2025 10:00 CET</div></li><li><div><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4551">Registration</a></div></li></ul></div><p>Data integrity has now been extended from the device to the AP Connect Pharma edition. This software allows you to store, verify, and validate your data easily in your own SQL database.</p></div><h5><strong>5. Technology Networks: Toward More Sustainable Labs: The Impact of Gas Supply</strong></h5><div><div><ul><li><div>Th, 6.2.2025 15:00 CET</div></li><li><div><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4690">Registration</a></div></li></ul></div><p>This webinar will discuss the improvements you could make to your lab’s sustainability goals with the introduction of on-site gas generation.</p></div><h5><strong>6. Agilent Technologies: Eliminate errors with automation and stress-free sample tracking</strong></h5><div><div><ul><li><div>Th, 6.2.2025 17:00 CET</div></li><li><div><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4571">Registration</a></div></li></ul></div><p>Join us to hear about a new technology, linking samples and software for unprecedented control, to give you confidence in your laboratory workflow.</p></div>

Webinars LabRulezGCMS Week 6/2025

<p><strong>Our Library never stops expanding. What are the most recent contributions to LabRulezGCMS Library in the week of 3rd February 2025? 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 applications and other documents by <strong>Shimadzu, Agilent Technologies </strong>and <strong>Thermo Fisher Scientific</strong>!</p><h4><strong>1. Analysis of Essential Oils Using Comprehensive Two-Dimensional Gas Chromatography (GC × GC) and High-Resolution Mass Spectrometer</strong></h4><ul><li>Application note</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/an_essential_oil_analysis_gcxgc_5994_8029en_agilent_7f4357b3cd.pdf"><strong>Full PDF for download</strong></a></li></ul><p>The analysis of complex samples such as essential oils can benefit substantially from comprehensive two-dimensional gas chromatography (GC × GC), which provides a high degree of chromatographic separation due to the second dimension. Combining GC × GC with high-resolution accurate mass measurement increases the number of identifiable components and enhances confidence in the results.</p><p>The focus of this study was to establish a workflow for the analysis of essential oils using GC × GC with a reverse flow modulator (RFM) combined with a high-resolution quadrupole time-of-flight (GC/Q-TOF) mass spectrometer.</p><h5><strong>Experimental</strong></h5><p>The samples were separated on an <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=10&amp;search=8890"><strong>Agilent 8890 GC</strong></a> using a GC × GC configuration with an RFM and analyzed using a high-resolution accurate mass <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=10&amp;search=7250"><strong>Agilent 7250 GC/Q-TOF MS</strong></a> as well as an FID. A "normal" column set, combining a nonpolar primary column and a polar secondary column, was used. This set consisted of a 20 m × 0.1 mm, 0.1 μm Agilent DB-1ms column (100% dimethylpolysiloxane) and a 5 m × 0.25 mm, 0.15 μm Agilent DB-17ms column (equivalent to (50%-phenyl)-methylpolysiloxane).</p><p>To decrease flow to the MS, and to add an FID to the configuration as a second detector, the column flow must be split at the end of the secondary column by connecting it to a splitter. Two splitter types, purged and unpurged, have been explored to highlight the benefits and limitations of each configuration. In the case of a purged splitter, the column flow mixes with the makeup flow before splitting between the two detectors. In contrast, an unpurged splitter does not use makeup flow when splitting the column effluent between the two restrictors connected to the two detectors. A second FID (monitor, or vent) channel was added for method optimization and troubleshooting.</p><h5><strong>Conclusion</strong></h5><p>In this application note, a method for the analysis of essential oils using several comprehensive GC × GC configurations with a reverse flow modulator (RFM) and a high-resolution Agilent 7250 GC/Q-TOF system was developed. Method optimization was performed using a diesel sample. Essential oil components, separated by GC × GC, were reliably identified using the Unknowns Analysis tool. Agilent Mass Profiler Professional (MPP) software successfully determined the differences in chemical composition between the essential oils.</p><h4><strong>2.&nbsp;Utilizing hydrogen carrier gas for sensitive analysis of pesticides in food using gas chromatography mass spectrometry</strong></h4><ul><li>Poster / ASMS</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/po_142_utilizing_hydrogen_pesticides_food_gc_ms_po142_asms2024_en_7ed0951b93.pdf"><strong>Full PDF for download</strong></a></li></ul><p><strong>Purpose:</strong> To demonstrate the performance of the <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=3&amp;search=HeSaver"><strong>Thermo Scientifc HeSaver-H2Safer kit </strong></a>for iConnect split-splitless (SSL) injection module for trace analysis of pesticides using H2 as a carrier gas as a safe and sustainable solution for laboratory operations.</p><p><strong>Methods: </strong>In this study, hydrogen was used as a carrier gas for <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?instrumentationItems=15&amp;mainauthorItems=3"><strong>GC-MS/MS analysis</strong></a> of trace levels of pesticides in food. The GC was fitted with a new hydrogen safer split/splitless injector, with chromatographic separation performed on a TG-5 SIL MS(30 m × 0.25 mm, 0.25 μm) capillary GC column. The chromatographic conditions applied ensured critical pair separation was achieved. The GC-MS/MS system was equipped with an advanced electron ionization (AEI) source to increase sensitivity for analyte detection. Quantification and assessment of critical regulatory requirements, such as linearity and sensitivity, were performed in a single software.</p><h5><strong>Conclusions</strong></h5><ul><li>The use of the HeSaver-H2Safer technology allows for a safe and compliant use of hydrogen as an alternative carrier gas in GC/GC-MS applications without the need to install a hydrogen sensor and removes any risk of unwanted reactions with the sample in the hot SSL injector.</li><li>When used with hydrogen, the limited carrier gas consumption offered by the HeSaver-H2Safer mode permits a very controlled system demand for hydrogen, making this solution ideal for laboratories working with hydrogen generators.</li><li>Migrating the GC-MS/MS method from helium to hydrogen requires an adaptation of method parameters to address (i.e., retention time shift and different fragmentation patterns).</li><li>97% of pesticides in baby food and 98% in honey showed a linear response in the concentration range 0.005–0.500 mg/kg and the relative standard deviation for N=5 repeats of each sample type at 0.01 mg/kg was equal or lower than 10% for 98% of the evaluated compounds.</li></ul><h4><strong>3.&nbsp;Analysis of VOC and SVOC Emissions from Automotive Interior Materials Using GCMS-QP2050 in Accordance with ISO 12219-11</strong></h4><ul><li>Application note</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/an_01_00845_en_9771953555.pdf"><strong>Full PDF for download</strong></a></li></ul><h5><strong>User Benefits</strong></h5><ul><li>The <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=1&amp;search=QP2050"><strong>GCMS-QP2050</strong></a> features a new interface that enables good peak shape and sensitivity even when analyzing compounds with high boiling points.</li><li>When used with the <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=1&amp;search=TD-30R"><strong>TD-30R</strong></a> thermal desorption system, it can analyze compounds in accordance with ISO 12219-11.</li><li>The TVOC Calculation Tool can calculate in a simple manner quantitative emissions (toluene and hexadecane equivalents) in accordance with ISO 12219-11.</li></ul><h5><strong>Introduction</strong></h5><p>In recent years, measures to reduce the use of organic compounds in automotive interiors have progressed, the ISO 12219-11 standard is being developed for the analysis of volatile organic compounds (VOCs) and semi-volatile organic compounds (SVOCs) that are emitted from automotive interior materials. The ISO 12219-11 analytical procedure involves filling a thermal desorption (TD) glass tube with a sample of materials, heating the tube using TD, and loading the VOCs (up to C25) and SVOCs (C14 to C32) that were emitted from the sample into a GC-MS system for analysis. Although this standardized procedure enables simple and quick analysis of VOC and SVOC emissions from these materials, contamination of the MS system caused by the simultaneous loading of compounds with high boiling points is a problem.</p><p>As shown in Fig. 1, the GCMS-QP2050 is equipped with a new contamination-resistant ion optical system that effectively minimizes contamination of the MS. Featuring a new interface (Fig. 2) that enables good peak shape and sensitivity even for compounds that are typically prone to adsorption, it is optimally suited to analyzing SVOCs, including those with high boiling points.</p><p>TD-30R and GCMS-QP2020 NX will be listed as examples for suitable test equipment on ISO 12219-11. This Application News describes analyzing VOC and SVOC emissions from the materials of vehicle interiors in compliance with ISO 12219-11 using the GCMS-QP2050 together with the NexisTM GC-2030 and the TD-30R thermal desorption system.</p><h5><strong>Conclusion</strong></h5><p>Using the new GCMS-QP2050, it was possible to consistently analyze SVOCs and other compounds with high boiling points. By combining this system with the TD-30R thermal desorption system and the TVOC Calculation Tool, even inexperienced users can rapidly analyze automotive interior materials and quantify emissions (i.e., calculate toluene and hexadecane equivalents) in compliance with ISO 12219-11.</p>

News from LabRulezGCMS Library - Week 6, 2025

<p><strong>In the week from February 10, the following webinars await you in the field of gas / solid phase and especially Raman, FTIR, GC and GC/MS.</strong></p><blockquote><p><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinars"><strong>👉 DETAILS AND REGISTRATION IN THE WEBINARS SECTION</strong></a></p><p><strong>👉 Search and filter in the largest global database</strong> with over <strong>4 000 GC, LC, MS and spectroscopy webinars</strong>.</p></blockquote><h5><strong>1. Merck: Webinar Series &amp; Expert Roundtable (Day 1)</strong></h5><ul><li>Monday, February 10, 2025, 10:00 CET</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4647">Registration</a></li></ul><p>Webinar Series &amp; Expert Roundtable (Day 1) - Navigating Quality Grades Part 1: Inorganics and Solvents for Classical Analysis and Research and Part 2: Solvents and Reagents for Chromatography Applications</p><h5><strong>2. Merck: Webinar Series &amp; Expert Roundtable (Day 2)</strong></h5><ul><li>Tuesday, February 11, 2025, 10:00 CET</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4646">Registration</a></li></ul><p>Webinar Series &amp; Expert Roundtable (Day 2) - Part 1: Dihydropinene, γ-Valerolactone, and Dimethyl Isosorbide: Solvents for Organic Synthesis and Part 2: Enhance Your PFAS Testing</p><h5><strong>3. Mettler-Toledo: Laboratory Balance Cleaning</strong></h5><ul><li>Tuesday, February 11, 2025, 10:30 CET</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4654">Registration</a></li></ul><p>Join our free live webinar to find out more about the benefits of and solutions for cleaning your balance.</p><h5><strong>4. Merck: Webinar Series &amp; Expert Roundtable (Day 3)</strong></h5><ul><li>Wednesday, February 12, 2025, 10:00 CET</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4648">Registration</a></li></ul><p>Webinar Series &amp; Expert Roundtable (Day 3) - Part 1: Optimize Your Karl Fischer Titration and Part 2: Beyond Safety Standards – Best Practices for Safe Handling of Hazardous Chemicals</p><h5><strong>5. GERSTEL: Efficiency boost through automation MOSH/MOAH</strong></h5><ul><li>Wednesday, February 12, 2025, 10:00 CET</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4640">Registration</a></li></ul><p>In this webinar we will show you the different sample preparation methods for MOSH &amp; MOAH analyses and their automation with the GERSTEL MultiPurpose Sampler.</p><h5><strong>6. C&amp;EN/Metrohm: From Challenges to Solutions: Revolutionizing Moisture Analysis with NIR and Titration</strong></h5><ul><li>Wednesday, February 12, 2025, 19:00 CET</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4731">Registration</a></li></ul><p>Join industry experts as they explore modern approaches to moisture analysis in chemical, polymer, and petrochemical environments.</p><h5><strong>7. Merck: Webinar Series &amp; Expert Roundtable (Day 4)</strong></h5><ul><li>Thursday, February 13, 2025, 10:00 CET</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4649">Registration</a></li></ul><p>Webinar Series &amp; Expert Roundtable (Day 4) - Part 1: Greener Solvents - Making Big Moves for More Sustainability in the Lab! and Part 2: Tips and Tricks for LC-MS Troubleshooting.</p><h5><strong>8. Thermo Fisher Scientific: Detecting PFAS in drinking water for regulations in Europe</strong></h5><ul><li>Thursday, February 13, 2025, 11:00 CET</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4740">Registration</a></li></ul><p>Discover a comprehensive solution for PFAS analysis, from sample preparation to reporting, tailored to meet European regulatory standards.</p><h5><strong>9. Agilent Technologies: New Improvements to MP Workflow</strong></h5><ul><li>Thursday, February 13, 2025, 20:00 CET</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4552">Registration</a></li></ul><p>Improvements to Microplastics workflow will be demonstrated.</p><h5><strong>10. Merck: Webinar Series &amp; Expert Roundtable (Day 5)</strong></h5><ul><li>Friday, February 14, 2025, 10:00 CET</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4650">Registration</a></li></ul><p>Webinar Series &amp; Expert Roundtable (Day 5) - Roundtable Expert Discussion.</p>

Webinars LabRulezGCMS Week 7/2025

Analysis of Fentanyl and Fentanyl Analogs Using Atmospheric Pressure Chemical Ionization Gas Chromatography–Mass Spectrometry (APCI-GC-MS)

<p><strong>Our Library never stops expanding. What are the most recent contributions to LabRulezGCMS Library in the week of 10th February 2025? Check out new documents from the field of the gas phase, especially GC and GC/MS techniques!</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 applications and other documents by <strong>Shimadzu, Agilent Technologies </strong>and<strong> Thermo Fisher Scientific</strong>!</p><h4><strong>1. Agilent Technologies: Analysis of Aldehydes, Benzene, and Limonene in Recycled Polyethylene&nbsp;Terephthalate&nbsp;</strong></h4><p><strong>Using an </strong><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?manufacturerItems=1&amp;search=Agilent+7697"><strong>Agilent 7697</strong></a><strong> headspace sampler and </strong><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?instrumentationItems=3-14&amp;manufacturerItems=1&amp;search=8890+5977"><strong>8890/5977C 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_aldehyde_benzene_limonene_pet_7697_headspace_8890_5994_8063en_agilent_1_af1ee904b7.pdf"><strong>Full PDF for download</strong></a></li></ul><p>PET is commonly used in the food and beverage industry, as it is easy to recycle. The quantity of food containers and beverage bottles made from recycled PET materials is on the rise.&nbsp;</p><p>Contaminants in recycled PET, including acetaldehyde, benzene, and limonene, can migrate from the packaging into the contents, potentially affecting the safety and quality of the products stored inside.<sup>1</sup> Monitoring these contaminants is crucial for ensuring the quality of recycled PET products, as they can affect the physical, chemical, and sensory properties of recycled PET, potentially leading to product defects or health concerns.&nbsp;</p><p>This application note demonstrates the use of a 7697 headspace sampler and 8890/5977C GC/MSD for the analysis of acetaldehyde, benzene, and d-limonene in recycled PET materials. With the developed method, acetaldehyde, benzene, and d-limonene in three recycled PET samples were successfully quantified.&nbsp;</p><h4><strong>Conclusion</strong></h4><p>This application note describes the quantitative analysis of acetaldehyde, benzene, and d-limonene using an Agilent 8890/5977C GC/MSD with an Agilent 7697 headspace sampler. This method offers the advantages of full automation, rapid analysis, and minimum sample preparation. With this automated workflow solution, excellent sensitivity was demonstrated with an LOD of 0.034 ng/µL for acetaldehyde, 0.002 ng/µL for benzene, and 0.006 ng/µL for d-limonene. Good linearity was demonstrated, with R2 above 0.999 for all three compounds over wide concentration ranges. Three recycled PET samples were analyzed, with a detection of acetaldehyde from 474 to 975 μg/kg, benzene from 5.5 to 18.6 μg/kg, and d-limonene from 0.42 to 3.21 μg/kg.&nbsp;</p><h4><strong>2. Shimadzu: GC/MS Analysis of Fluorophosphates as Decomposition Products in Lithium Battery Electrolyte</strong></h4><ul><li>Application note</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/an_05_sca_280_105_en_d3dcd7b97d.pdf"><strong>Full PDF for download</strong></a></li></ul><p><strong>User Benefits:</strong></p><ul><li>A routine and fast GC/MS method for detection of LIB decomposition products.</li><li>Monitoring of the LIB electrolyte after manufacturing, storage and transport.</li><li>Fluorophosphates can be considered as markers for a started electrolyte decomposition.</li></ul><p>The electrolyte solution is a crucial part of a typical Lithium-ion battery, consisting Li salt (f.e. LiPF<sub>6</sub>), organic carbonates and additives to ensure a stable transport of Li ions during charging and discharging processes. A significant part of battery aging can be considered as a result of the decomposition of the electrolyte. At the end of this chemical and electrochemical processes oligomeric organic compounds <sup>1)</sup> and organophosphates <sup>2,3)</sup> could be detected. Especially fluor containing organophosphates are of interest due to their potential neurotoxicity <sup>4,5,6)</sup>.</p><p>While the electrochemical aging takes place in a battery itself, the chemical aging starts already during manufacturing, storage and transport of the electrolyte. Typical factors that influence this are: exposure to air and moisture, too high temperature at manufacturing/storage, long term storage in general. Wrong materials in the production pipeline like glass are problematic as well due to a catalytic reaction of the fluoric acid traces with SiO<sub>2</sub> as follows:</p><p>&nbsp;SiO<sub>2</sub> + 6HF → H<sub>2</sub>[SiF<sub>6</sub>] +2H<sub>2</sub>O</p><p>This application examples of analysis of the electrolyte solution for qualitative determination of fluorophosphates as a possibility for an earlystage quality control.</p><h5><strong>Experimental</strong></h5><p>25 µl LIB electrolyte consisting Ethyl methyl carbonate and Ethylene carbonate 1:1 with 1M LiPF<sub>6</sub> has been diluted with 1 mL dichloromethane and centrifuged for 5 min at 8500 rpm to remove the solid LiPF<sub>6</sub>. The centrifuged solution was transferred into a 2 mL GC glass vial and measured by <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?manufacturerItems=3&amp;search=GCMS-QP2020+NX"><strong>GCMS-QP2020 NX</strong></a>.</p><h5><strong>Conclusion</strong></h5><p>LiPF<sub>6</sub> based LIB electrolyte degrade during chemical and electrochemical processes. With GC/MS based analysis method a clear assignment of tree fluorinated alkyl phosphates has been successfully accomplished in a long-term stored electrolyte showing the suitability of GCMS-QP 2020 NX to offer a reliable and simple way of analysis even at early stages of electrolyte decomposition.</p><h4><strong>3. Thermo Fisher Scientific: Enhanced calibration precision: Leveraging RSE and WLS for optimal function optimization</strong></h4><ul><li>Technical note</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/TN_003551_Enhanced_calibration_precision_Leveraging_RSE_and_WLS_for_optimal_function_optimization_184ab5a2c1.pdf"><strong>Full PDF for download</strong></a></li></ul><p>This technical note outlines the advantages of employing relative standard error (RSE), weighted least squares (WLS) approximations, and inverse calibrations in enhancing the accuracy and precision of calibration in chromatographic analysis. It discusses the shortcomings of conventional metrics and introduces a more dependable and straightforward method for evaluating and optimizing calibration processes.</p><h5><strong>Software</strong></h5><p>Data evaluation was performed using <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?manufacturerItems=2&amp;search=chromeleon"><strong>Thermo Scientific™ Chromeleon™</strong></a> Chromatography Data System (CDS) version 7.3.2. The software's RSE definition (Equation 4) includes weighting factors, expanding its use to calibration functions that must pass through the origin.<sup>5</sup></p><h5><strong>Results and Discussion</strong></h5><p>We included a gas chromatographic (GC) example to demonstrate the universal applicability of RSE in evaluating chromatographic calibration experiments. Figure 7 shows the separation of ethanol, which takes about 40 seconds after a headspace injection. The calibrated concentration range spans from 100 mg/L to 5,000 mg/L, the broadest range in our examples.&nbsp;</p><p>We subjected the original method to RSE evaluation using OLS that constrained the calibration function to pass through the origin (Figure 7A). The RSE obtained was 7.6%, which is well within the EPA guideline of less than 20%. However, the relative amount deviation plot in Figure 7A showed increasing deviation at lower standard concentrations.&nbsp;</p><p>The original calibration data set was re-analyzed using WLS with a quadratic fit and 1/Amount² weighting to enhance precision. This adjustment reduced the RSE to approximately 0.7%. It produced a relative amount deviation plot in Figure 7B that displayed minor deviations and a random scatter around the target value of 0% across the calibrated range. This demonstrates the improved accuracy and reliability of the optimized calibration method.</p><h5><strong>Conclusion</strong></h5><p>This technical note explores the advantages of using RSE, WLS approximations, and inverted calibrations to enhance calibration quality in chromatography. By optimizing calibration curves through quadratic fitting, offset adjustments, and suitable weighting factors (such as 1/Amount²), the calibration process can be significantly improved, resulting in lower RSEs and better overall calibration quality. Incorporating RSE as an evaluation tool offers a deeper understanding of calibration reliability.</p>

News from LabRulezGCMS Library - Week 7, 2025

<p data-start="495" data-end="845"><strong>This study investigates the thermal stability of polar compounds in crude oils using ultra-high-resolution FT–MS with electrospray ionization (ESI). By monitoring the MS profiles of 14 key compounds subjected to micropyrolysis at temperatures up to 500 °C, we aim to better understand their thermal behavior.</strong></p><p data-start="847" data-end="1165" data-is-last-node="">A new "MS ratio" is introduced, based on ion abundance changes during thermal modification, and is compared to established GC–MS diagnostic ratios. The results demonstrate a correlation between the proposed MS ratio and classical thermal evolution indicators, providing a new approach for assessing crude oil maturity.</p><blockquote><h4><strong>The original article</strong></h4><h4><a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/10.1021/acs.energyfuels.4c03496"><strong>Exploratory Analysis of Crude Oil Thermal Evolution by Ultra-High-Resolution Mass Spectrometry</strong></a></h4><p>Arquimedes M. S. Coutinho, Marília Gabriela A. Pereira, Pedro G. C. Lucena, Jhonnatas de C. Carregosa, Wenes R. da Silva, Danielle M. M. Franco, Gesiane da S. Lima, Boniek G. Vaz, Alberto Wisniewski and Jandyson M. Santos</p><p>Energy Fuels 2024, 38, 22, 21932–21940</p><p><a target="_blank" rel="noopener noreferrer" href="https://doi.org/10.1021/acs.energyfuels.4c03496">https://doi.org/10.1021/acs.energyfuels.4c03496</a></p><h6>licensed under <a target="_blank" rel="noopener noreferrer" href="https://creativecommons.org/licenses/by/4.0/"><strong>CC-BY 4.0</strong></a></h6></blockquote><p>The chemical characterization of oils can be performed on the basis of the identification of biomarkers, which are compounds that allow inferences to be made concerning the geochemical features of oils, such as the type of original organic matter, the degree of thermal evolution, and the environmental origin. <a href="javascript:void(0);" aria-label="reference 3">(3)</a> Gas chromatography coupled with mass spectrometry (GC–MS) is the most common analytical technique used to identify biomarkers, enabling the calculation of diagnostic ratios to infer the degree of thermal evolution of the oil. <a href="javascript:void(0);" aria-label="reference 2 and 3">(2,3)</a> Additionally, the use of gas chromatography with flame ionization detection (GC–FID) is notable for its versatility and excellent response to hydrocarbons. Another valuable technique is comprehensive two-dimensional gas chromatography (GC × GC), which serves as an important tool for addressing coelution problems, a phenomenon commonly observed in the chromatographic analysis of oils. <a href="javascript:void(0);" aria-label="reference 4 and 5">(4,5)</a> The thermal evolution of an oil is a geochemical parameter that is related to its thermodynamic stability and depends upon the thermal stages in which it was formed as well as the temperature levels of its formation process. <a href="javascript:void(0);" aria-label="reference 2">(2)</a> The biomarker ratios most commonly used to evaluate thermal evolution are Ts/Tm, Ts/(Ts + Tm), and C<sub>32</sub><i>S</i>/(<i>S</i> + <i>R</i>). <a href="javascript:void(0);" aria-label="reference 2 and 6 to 8">(2,6−8)</a> The compound 18α-22,28,30-trisnorneohopane (Ts) is more stable than 17α-22,29,30-trisnorhopane (Tm) at high temperatures; therefore, the Ts/Tm and Ts/(Ts + Tm) ratios increase with increasing degree of thermal evolution. <a href="javascript:void(0);" aria-label="reference 2 and 9">(2,9)</a> The same behavior occurs for the C<sub>32</sub><i>S</i>/(<i>S</i> + <i>R</i>) ratio based on the ratio between the 17α(<i>H</i>),21β(<i>H</i>)-homohopane C<sub>32</sub>H<sub>56</sub> isomers, involving conversion of the 22<i>R</i> isomer in the mixture of <i>R</i> and <i>S</i> isomers. <a href="javascript:void(0);" aria-label="reference 2 and 7">(2,7)</a></p><p>The thermal behavior of oils can be evaluated by pyrolysis, where thermal decomposition reactions of the material occur in an inert environment, with the resulting compounds being characterized and related to the original molecule. <a href="javascript:void(0);" aria-label="reference 10">(10)</a></p><p>Gas chromatography–mass spectrometry (GC–MS) is widely recognized as a fundamental technique for the analysis of hydrocarbon biomarkers of petroleum. Its significance is particularly evident in the separation of isomeric biomarkers, such as the previously mentioned Ts and Tm, allowing the determination of diagnostic ratios with high potential for inferring petroleum geochemical information. <a href="javascript:void(0);" aria-label="reference 11 and 12">(11,12)</a> Alternatively, ultra-high-resolution Fourier transform mass spectrometry (FT–MS) allows analysis to be performed by direct infusion of a simple oil solution into an electrospray ionization (ESI) source coupled to a mass analyzer, such as ion cyclotron resonance (ICR MS) or Orbitrap (Orbitrap MS) devices, enabling the detection and identification of thousands of components, in a single analysis and within only a few minutes. <a href="javascript:void(0);" aria-label="reference 3, 10 and 13 to 15">(3,10,13−15)</a></p><p>The main aim of this study was to evaluate the presence of typical compounds of the polar fraction of crude oils and to correlate them with data from micropyrolysis (Py) experiments, enabling the identification of potential biomarkers for use in geochemical thermal evolution diagnostics. The alternative analytical tool developed here is simpler and faster when compared to the classical biomarker ratios determined using GC–MS.</p><h3><strong>Experimental</strong></h3><h4><strong>Analytical Micropyrolysis (Py)</strong></h4><p>The 14 standard compounds described in <a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/suppl/10.1021/acs.energyfuels.4c03496/suppl_file/ef4c03496_si_001.pdf">Figure S1</a> of the Supporting Information were submitted to Py, according to the methodology of Maciel et al. <a href="javascript:void(0);" aria-label="reference 16">(16)</a> A 10 mg portion of each compound was inserted into a reactor tube with glass wool as an adsorbent material. The reactor tube was purged for 30 s with a 2 mL min<sup>–1</sup> flow of N<sub>2</sub>, followed by heating to 500 °C in a Ni–Cr wire oven, resulting in a total reaction time of 3 min. The solvent used for final elution of the reactor tube contents was a methanol/toluene (1:1, v/v) mixture with a final volume of 1 mL. The solution obtained was analyzed by ESI(±) FT–MS.</p><h4><strong>Ultra-High-Resolution Fourier Transform Mass Spectrometry (FT–MS)</strong></h4><p>The FT–MS analyses were performed using an Orbitrap mass spectrometer (<a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?manufacturerItems=2&amp;search=Exactive+Plus"><strong>Exactive Plus, Thermo Scientific, U.S.A</strong></a>.). The standard compounds, their Py products, and the crude oils were prepared by dissolution to a final concentration of 1 mg mL<sup>–1</sup> in a mixture of toluene/methanol (1:1, v/v). Formic acid was added in a proportion of 0.1% and ammonium hydroxide in a proportion of 0.4% as ionization promoters for ESI(+) and ESI(−) analyses, respectively. The samples were introduced by a direct infusion. The operating conditions were a flow rate of 5 μL min<sup>–1</sup>, capillary voltage at –3.2 kV in ESI(−) mode and +4.0 kV in ESI(+) mode, capillary temperature of 280 °C, and N<sub>2</sub> as sheath, auxiliary, and spare gases at 5, 5, and 2 (arbitrary units), respectively.</p><p>The acquisition and interpretation of mass spectra were performed using <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?manufacturerItems=2&amp;search=Xcalibur+2.0"><strong>Xcalibur 2.0 software</strong></a> (Thermo Scientific, U.S.A.), in the <i>m</i>/<i>z</i> range of 100–1000, which in a total of 100 μscans were accumulated to obtain the final average mass spectrum. The software determined the exact mass, inferring molecular formulas, indicating the assignment error for each molecular formula, providing double bond equivalent (DBE) values, and the total abundance of ions that were used in the MS ratio proposed. Confirmation of peak attribution considered agreement between the experimental and theoretical <i>m</i>/<i>z</i> values together with the isotopic pattern.</p><p>Sequential mass spectrometry analyses (MS/MS) were performed by FT-ICR MS (<a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?manufacturerItems=10&amp;search=solariX+9.4+T"><strong>solariX 9.4 T</strong></a>, Bruker Daltonics, Germany), using ESI(−) ionization mode and a collision energy of 25 eV, for specific ions from the Py product of the 2,6-dimethyl-4-pyridinol standard compound. The ESI conditions of the FT ICR–MS/MS analysis were analogous to those described above for the Orbitrap FT–MS analyses.</p><h4><strong>Analysis by GC-MS</strong></h4><p>Crude oil samples (5 g) were fractionated into saturate, aromatic, resin, and asphaltene (SARA) compounds, according to the conditions of Santos et al. <a href="javascript:void(0);" aria-label="reference 17">(17)</a> Briefly, <i>n</i>-heptane (in the proportion of 30 mL/g of crude oil) was added to the crude oil sample, and the mixture was refluxed for 1 h. Subsequently, the mixture was cooled and stored in the dark overnight, resulting in precipitation of the asphaltenes. The maltene fractions soluble in <i>n</i>-heptane were separated using open-column chromatography (3 × 40 cm) after previously being adsorbed on activated neutral alumina (80–200 mesh, Brockmann I, Sigma-Aldrich, Steinheim, Germany). Cyclohexane was used to elute the saturated fraction, which was analyzed by GC–MS, using a gas chromatography/triple quadrupole mass spectrometry system (<a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?manufacturerItems=3&amp;search=TQ8040"><strong>GCMS-TQ8040</strong></a>, Shimadzu, Japan).</p><p>GC–MS was operated in electron ionization (EI) mode, following the conditions of Carregosa et al. <a href="javascript:void(0);" aria-label="reference 18">(18)</a> Briefly, the chromatographic separation was performed with a SH-RTX5SilMS capillary column [crossbond 1,4-bis(dimethylsiloxy)phenylene dimethylpolysiloxane, 30 m × 0.25 mm inner diameter, 0.25 μm film thickness, Restek, U.S.A.]. A 1 μL volume of the solution was injected in the splitless mode. The injector temperature was 300 °C. The oven temperature was programmed from 70 to 325 °C, at 3 °C min<sup>–1</sup>, resulting in a total chromatographic run time of 85 min. Helium (99.995% purity) was used as the carrier gas at a constant flow rate of 1 mL min<sup>–1</sup>. The mass spectrometer ion source and interface temperatures were 280 and 290 °C, respectively. The collision gas was Ar (99% purity), and the collision energy was set at 12 eV.</p><p>Multiple reaction monitoring (MRM) GC–MS analysis was performed to identify terpane and sterane compounds that could be employed as thermal evolution biomarkers. The <i>m</i>/<i>z</i> transitions monitored were <i>m</i>/<i>z</i> 370 &gt; 191, to calculate Ts/Tm and Ts/(Ts + Tm) ratios, and <i>m</i>/<i>z</i> 412 &gt; 191, to calculate C<sub>32</sub><i>S</i>/(<i>S</i> + <i>R</i>) ratios.</p><h3><strong>Results and Discussion</strong></h3><h4><strong>&nbsp;ESI(−) FT–MS of the Crude Oils</strong></h4><p>The six crude oils analyzed by ESI(−) FT–MS presented a complex chemical mixture, with a wide range of polar compounds, as also described by Santos et al. <a href="javascript:void(0);" aria-label="reference 17">(17)</a> A representative MS spectrum is shown for the AL crude oil (<a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/10.1021/acs.energyfuels.4c03496#fig4" data-tab="pane-pcw-Figures" id="">Figure 4</a>a), with expansion to visualize the deprotonated ions of 2,6DPO (<a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/10.1021/acs.energyfuels.4c03496#fig4" data-tab="pane-pcw-Figures" id="">Figure 4</a>b) and 1DP (<a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/10.1021/acs.energyfuels.4c03496#fig4" data-tab="pane-pcw-Figures" id="">Figure 4</a>c), to highlight that only the standard compound and its 1DP product from Py were naturally present in the chemical composition of the oil.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Energy_Fuels_2024_38_22_21932_21940_Exploratory_Analysis_of_Crude_Oil_Thermal_Evolution_by_Ultra_High_Resolution_Mass_Spectrometry_Figure_4_832bae4e51.jpeg" alt="Energy Fuels 2024, 38, 22, 21932–21940 - Exploratory Analysis of Crude Oil Thermal Evolution by Ultra-High-Resolution Mass Spectrometry - Figure 4. ESI(−) FT–MS spectrum of (a) AL, with expansions at (b) m/z 121–123, highlighting 2,6DPO, and (c) m/z 241, highlighting 1DP." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Energy_Fuels_2024_38_22_21932_21940_Exploratory_Analysis_of_Crude_Oil_Thermal_Evolution_by_Ultra_High_Resolution_Mass_Spectrometry_Figure_4_832bae4e51.jpeg 99w," sizes="100vw" width="1600" height="2528"></p><p>The ESI(−) FT–MS data for all of the crude oils are shown in <a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/suppl/10.1021/acs.energyfuels.4c03496/suppl_file/ef4c03496_si_001.pdf">Figures S2</a>–<a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/suppl/10.1021/acs.energyfuels.4c03496/suppl_file/ef4c03496_si_001.pdf">S6</a> of the Supporting Information for the CA, PI, SE, O3, and O16 samples, respectively. The presence of ions corresponding to 2,6DPO and its 1DP product from Py was found for all of the crude oils analyzed. The <i>m</i>/<i>z</i>, molecular formula, DBE, and structures are summarized in <a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/10.1021/acs.energyfuels.4c03496#tbl2" data-id="tbl2">Table 2</a>.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Energy_Fuels_2024_38_22_21932_21940_Exploratory_Analysis_of_Crude_Oil_Thermal_Evolution_by_Ultra_High_Resolution_Mass_Spectrometry_Table_2_6367dc796b.jpg" alt="Energy Fuels 2024, 38, 22, 21932–21940 - Exploratory Analysis of Crude Oil Thermal Evolution by Ultra-High-Resolution Mass Spectrometry - Table 2. ESI(−) FT–MS Data for the Six Crude Oils Related to the 2,6DPO and 1DP Compounds" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Energy_Fuels_2024_38_22_21932_21940_Exploratory_Analysis_of_Crude_Oil_Thermal_Evolution_by_Ultra_High_Resolution_Mass_Spectrometry_Table_2_6367dc796b.jpg 176w," sizes="100vw" width="814" height="722"></p><p>Both compounds were naturally present in all of the crude oils but in different abundances, reinforcing that a relation between the abundances of the ions could be explored in the geochemical context of thermal evolution.</p><h3><strong>Conclusion</strong></h3><p>The thermal behaviors of 14 typical petroleum compounds were evaluated on the basis of ESI(±) FT–MS analyses, to identify a potential geochemical biomarker of thermal evolution among the polar compounds present in the oils. It was found that pyrolysis of 2,6-dimethyl-pyridin-4-ol (2,6DPO) led to the formation of product ions, which were also observed in the FT–MS analyses of the crude oils. MS/MS analysis identified the main thermal product as 2,2-[(ethene-1,2-diyl)]bis(6-methylpyridin-4-ol), denoted 1DP. These ions were used in a proposed indicator, denoted the MS ratio, which could be used to evaluate the degree of thermal evolution of oils based on FT–MS analysis. The resulting MS ratio values were directly correlated with the values of classical diagnostic ratios [Ts/Tm, Ts/(Ts + Tm), and C<sub>32</sub><i>S</i>/(<i>S</i> + <i>R</i>)], obtained by GC–MS, and showed the same order of thermal evolution for the six crude oils evaluated. Therefore, the MS ratio is a tool that can be used to infer the thermal evolution of oils, focusing on the polar compounds, as an alternative to the traditional methods based on GC–MS, with the advantages of simpler direct analysis and faster data acquisition. Furthermore, the MS ratio offers potential advancements in geochemical research by enhancing the tracking of polar molecules, which are often neglected in traditional biomarker analysis. This method has practical implications for geochemical studies, enabling rapid and accurate evaluations of oil maturity degrees.</p>

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

<p><strong>Our Library never stops expanding. What are the most recent contributions to LabRulezGCMS Library in the week of 17th February 2025? Check out new documents from the field of the gas phase, especially GC and GC/MS techniques!</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&nbsp; </strong>and <strong>Shimadzu </strong>and product spotlight by<strong> Thermo Fisher Scientific</strong>!</p><h4><strong>1. Agilent Technologies: Extractable Pollutants from Microplastics to Vegetables: Incorporation to the Food Chain</strong></h4><p><strong>Using static headspace GC/MS with the Agilent </strong><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?manufacturerItems=1&amp;search=8890%2F5977B"><strong>8890 GC and 5977B 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_extractable_pollutants_from_microplastics_to_vegetables_5994_7882en_agilent_5b4df39dff.pdf"><strong>Full PDF for download</strong></a></li></ul><p>Most studies of organic pollutants in vegetables focus on persistent organic pollutants (POPs)<sup>10,11</sup>, which are extracted from samples and usually monitored by liquid chromatography (LC).<sup>12</sup> However, the accumulation of MP-associated pollutants in vegetables has hardly been evaluated.</p><p><strong>This application note presents:</strong></p><ol><li>A developed and validated approach to the targeted and<br>untargeted analyses of MP-associated pollutants found in vegetables</li><li>Quantitation of MP pollutants</li><li>Assessment of the influence of vegetable type (edible- versus nonedible-roots) on the intake of MP-associated pollutants</li><li>The accumulation and environmental migration pathways of the MP pollutants</li></ol><p>In this application note, an <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?manufacturerItems=1&amp;search=SHS-GC%2FMS"><strong>SHS-GC/MS</strong></a> method involving a static headspace coupled to an 8890 GC and 5977B GC/MSD was used for the evaluation of volatile extractables from plastic residues present in vegetable matrices. This technique is well suited to extract volatile compounds from different samples due to its simplicity, automation, speed, low cost, and minimal sample preparation requirements.<sup>13–15</sup> Additionally, the application of MS in combination with a spectral deconvolution and retention indices (RIs) enabled advanced detection and identification of volatile MPassociated pollutants in vegetable matrices.&nbsp;</p><h4><strong>Conclusion</strong></h4><p>A straightforward, reliable, and robust SHS-GC/MS methodology using an Agilent 8890 GC and an Agilent 5977B GC/MSD was developed to identify and quantify plasticassociated pollutants in vegetable samples. The method represents a preliminary approach to assess the impact of agricultural MP contamination on food. The obtained data add new information to the mobility of MP leachates from agricultural soils to vegetables. The application of chemometrics to the dataset acquired from the SHS-GC/MS analysis has demonstrated that the accumulation of these organic pollutants was higher in edibleroot than nonedible-root vegetables. The main contributors to this differentiation were 2,4-di-tert-butylphenol, cumene, 2-tert-butyl-4 methylphenol, and 2,4-dimethylphenol, which are chemicals associated with plastic contamination. Specifically, cumene may be related to polystyrene (PS) pollution.</p><p>A total of 92 putative compounds were accurately identified using spectral deconvolution retention indices (RIs). In the samples, plastic-associated compounds were quantified. Their contents varied from 0.14 to 28,800 ng/g for 2,4-di-tert-butylphenol and p,α-dimethylstyrene, respectively. The presence of phenylacetaldehyde in all the samples, as well as styrene, cumene, and p,α-dimethylstyrene in some of them, indicated PS contamination. Other compounds found in the studied vegetables, such as xylene isomers and ethylbenzene, highlighted potential contamination of other polymeric materials like polyvinyl chloride (PVC) or polyethylene terephthalate (PET).</p><h4><strong>2. Shimadzu: Analysis of Essential Oil Using GC-MS/FID Detector Splitting System</strong></h4><ul><li>Application note</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/an_01_00819_en_c5c92dcd13.pdf"><strong>Full PDF for download</strong></a></li></ul><h5><strong>User Benefits</strong></h5><ul><li>The detector splitting system allows for simultaneous acquisition of MS and FID data in a single measurement.</li><li>Even complex samples can undergo simplified statistical analysis using the <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?manufacturerItems=3&amp;search=eMSTAT+Solution"><strong>eMSTAT Solution<sup>TM</sup></strong></a>.</li><li>The combination of the compact <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?manufacturerItems=3&amp;search=GC-2050"><strong>Brevis<sup>TM</sup> GC-2050</strong></a> and <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?manufacturerItems=3&amp;search=GCMS-QP2050"><strong>GCMS-QP2050</strong></a> enables space-saving in the laboratory.</li></ul><p>In this application, five types of Hinoki oils, including Hinoki oil made by our company and Hinoki oils from different regions, were analyzed using the detector splitting system between MS and FID. The results from MS were compared using eMSTAT Solution to analyze the composition of the components. Additionally, the quantification of δ Cadinene, an important aromatic component that is a sesquiterpene was conducted using FID, which showed high calibration linearity over a wide concentration range. Furthermore, with a compact width of approximately 63 cm, the device configuration of Brevis GC-2050 + GCMS-QP2050 not only contributes to space-saving in the lab but also demonstrates high analytical performance.</p><h5><strong>Essential Oil Analysis Using GC-MS/FID</strong></h5><p>In quality control (QC) of fragrances like Hinoki oil, where a wide concentration range is typically expected, GC-FID, which provides detector response over a broad range, is commonly used. By comparing the chromatogram shapes of product samples obtained during the production process with approved reference samples, the component profile is confirmed. However, in the case of Hinoki oil containing numerous components, qualitative analysis of each peak becomes challenging with an FID detector. Therefore, by using the detectorsplitting system between MS and FID, it is possible to obtain data from both MS and FID simultaneously in a single measurement. This allows for the usual confirmation of chromatogram shapes with FID and enables qualitative analysis with MS when unknown components are detected.</p><h5><strong>System Configuration and Analysis Conditions</strong></h5><p>The system configuration and analysis conditions are shown in Table 1 and 2, respectively In this analysis, SMI (Smart Micro Inert) FLOW DEVICE 2-Way Splitter for detector splitting was used (Fig. 1). The SMI FLOW DEVICE is a capillary flow device for analysis with features such as low leakage, low dead volume, low heat capacity, and inertness. This allows for the analysis of highly adsorptive components. We adjusted the inner diameter of the resistors used for MS/FID detector Splitting, as well as the pressure of the AUX-APC (Digital Flow Controller), to set the split ratio at approximately 1:3 for MS:FID. By using eMSTAT Solution for analysis, we visually grasped the differences in component characteristics of each Hinoki oil and identified the compounds contributing to those differences.</p><h4><strong>Conclusion</strong></h4><p>Five different types of Hinoki oils were analyzed using a detector splitting system with MS and FID. When conducting multivariate analysis with the results from MS using eMSTAT Solution, it was possible to visually capture the differences in component characteristics. It was revealed that (-)-Borneol is a characteristic component of Shimadzu oil. Additionally, accurate quantification of δ-Cadinene, which varies significantly in concentration among samples, was achieved using FID.</p><h4><strong>3. Thermo Fisher Scientific: Fully automated method implementation for compliant analysis of polychlorinated dibenzodioxins/furans by GC-MS/MS</strong></h4><ul><li>Other</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/sl_003541_gc_ms_eworkflow_dioxin_sl003541_na_en_9f48797bef.pdf"><strong>Full PDF for download</strong></a></li></ul><p>Performance-based methodology for dioxin analysis is applied within the EU to ensure accurate reporting of dioxin levels within food and feed. Results are evaluated according to strict quality control and reporting criteria. For analytical testing laboratories, this often means a significant time investment for adoption and implementation of the methodology for dioxin analysis, as well as a requirement for highly skilled operators. Even for laboratories experienced with GC-MS-based test procedures, the addition of dioxin testing to the overall portfolio is demanding. To simplify this process, a dedicated eWorkflow™ template is available within the Thermo Scientific™ <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?manufacturerItems=2&amp;search=chromeleon"><strong>Chromeleon™</strong></a> Chromatography Data System. This eWorkflow template is available for the Thermo Scientific™ <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?manufacturerItems=2&amp;search=TSQ+9610"><strong>TSQ™ 9610 </strong></a>triple quadrupole GC-MS/MS system and is free to download from the Thermo Scientific™ AppsLab™ Library of Analytical Applications (Dioxin eWorkflow).&nbsp;</p><p>Processing methods within the Dioxin eWorkflow template use isotopic dilution for quantitation, allowing users to perform data acquisition and real-time quantitation within the same software. Spiking levels of both syringe and internal standard can be defined per injection, permitting samples spiked with different levels of internal or syringe standard concentration to be analyzed in a single sequence. This can be seen in Figure 3 where internal standard concentration level within the sequence is defined at different levels for calibration standards (i.e., PCDD/F CS1), check standards (LOQ, LOQ/2, LOQ/4), and blank/sample injections (Sample).</p><p>The Dioxin eWorkflow template allows analytical testing laboratories to easily implement compliant analytical methodology for dioxin analysis. It delivers validated data acquisition/processing methods and reporting templates for dioxin analysis, helping remove time-consuming steps around method development and data processing.</p><p><strong>Included within the Dioxin eWorkflow template:</strong></p><ul><li>Injection sequence templates with pre-optimized analytical parameters for method injection and data acquisition.</li><li>Incorporation of isotopic dilution quantitation, removing the need for additional software or script writing to perform data calculations.</li><li>Interactive tables and charts to facilitate quick data evaluation for compliance purposes.</li><li>Fully customizable data evaluation and report layout templates based on the analyst’s needs.</li></ul>

News from LabRulezGCMS Library - Week 8, 2025

<p><strong>In the week from February 17, the following webinars await you in the field of gas / solid phase and especially Raman, FTIR, GC and GC/MS.</strong></p><blockquote><p><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinars"><strong>👉 DETAILS AND REGISTRATION IN THE WEBINARS SECTION</strong></a></p><p><strong>👉 Search and filter in the largest global database</strong> with over <strong>4 000 GC, LC, MS and spectroscopy webinars</strong>.</p></blockquote><h5 data-start="151" data-end="272"><strong data-start="157" data-end="272">1. GERSTEL: Determination of PFAS in Various Sample Types, including Air, Water, and Food, Using GC-MS or LC-MS</strong></h5><ul data-start="274" data-end="328"><li data-start="274" data-end="313">Tuesday, February 18, 2025, 20:00 CET</li><li data-start="314" data-end="328"><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4734">Registration</a></li></ul><p data-start="330" data-end="538">Are you looking for PFAS in air, water, or food samples? Discover how to automate analytical methods for PFAS determination, including ASTM D8591-24, EPA methods 533, 537.1, and 1633, and FDA method C-010.03.</p><h5 data-start="540" data-end="632"><strong data-start="546" data-end="632">2. GERSTEL: Precise Results Within Seconds – The Future of MOSH/MOAH Data Analysis</strong></h5><ul data-start="634" data-end="690"><li data-start="634" data-end="675">Wednesday, February 19, 2025, 10:00 CET</li><li data-start="676" data-end="690"><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4641">Registration</a></li></ul><p data-start="692" data-end="811">Discover the GERSTEL ChroMOH software, our powerful evaluation software for MOSH/MOAH data, in our informative webinar!</p><h5 data-start="813" data-end="928"><strong data-start="819" data-end="928">3. New Food Magazine/Bruker: Enhancing Food Safety Labs with Rapid Detection of Salmonella, Listeria, and Moulds</strong></h5><ul data-start="930" data-end="986"><li data-start="930" data-end="971">Wednesday, February 19, 2025, 16:00 CET</li><li data-start="972" data-end="986"><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4723">Registration</a></li></ul><p data-start="988" data-end="1135">This webinar focuses on advanced methodologies for detecting microorganisms, including rapid techniques such as MALDI-TOF MS and FTIR-spectroscopy.</p><h5 data-start="1137" data-end="1194"><strong data-start="1143" data-end="1194">4. Agilent Technologies: Molecular Spectroscopy</strong></h5><ul data-start="1196" data-end="1251"><li data-start="1196" data-end="1236">Thursday, February 20, 2025, 04:00 CET</li><li data-start="1237" data-end="1251"><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4673">Registration</a></li></ul><p data-start="1253" data-end="1354">In this second session, we will talk about the analysis of microplastics in the environment and food.</p>

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News from LabRulezGCMS Library - Week 8, 2025

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

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Analysis of Fentanyl and Fentanyl Analogs Using Atmospheric Pressure Chemical Ionization Gas Chromatography–Mass Spectrometry (APCI-GC-MS)

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