News from LabRulezLCMS Library - Week 07, 2026

News from LabRulezLCMS Library - Week 11, 2026

<p><strong>Our Library never stops expanding. What are the most recent contributions to LabRulezGCMS Library in the week of 16th March 2026? Check out new documents from the field of the gas phase, especially GC and GC/MS techniques!</strong></p><blockquote><p><span style="font-size:20px;">👉 </span><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library"><span style="font-size:20px;"><strong>SEARCH THE LARGEST REPOSITORY OF DOCUMENTS ABOUT GCMS AND RELATED TECHNIQUES</strong></span></a></p></blockquote><blockquote><p><strong>👉 Need info about different analytical techniques?</strong> Peek into <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library"><strong>LabRulezLCMS</strong></a> or <a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/library"><strong>LabRulezICPMS</strong></a> libraries.</p></blockquote><p>This week we bring you posters by <strong>Agilent Technologies / ASMS </strong>and <strong>MDCW / William &amp; Mary, </strong>application note by<strong> Shimadzu </strong>and other document by <strong>Thermo Fisher Scientific!</strong></p><h3><strong>1. Agilent Technologies / ASMS: Analysis of Extractables and Leachables in Catheters Using Accurate Mass Libraries and High-Resolution GC/MS and LC/MS</strong></h3><ul><li>Poster</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/ps_7250_revident_extractables_leachables_asms_2025_tp_317_en_agilent_e6d3b2e923.pdf"><strong>Full PDF for download</strong></a></li></ul><p>Materials used in the production of medical devices contain substances that have the potential to leach from the devices. Extractables and leachables (E&amp;L) represent a range of structurally diverse compounds including antioxidants, UV absorbers, dyes, catalysts, plasticizers and polymer degradation products. Therefore, both liquid and gas chromatography techniques coupled with mass spectrometry detectors (LC/MS and GC/MS) are utilized to achieve a comprehensive chemical characterization. Application-specific accurate mass libraries combined with an efficient screening workflow, helps to increase confidence in compound identification that saves time on reviewing data while focused on E/L relevant compounds. In this study, we analyzed catheters extracts using high-resolution MS and performed data analysis using accurate mass libraries.</p><h4><strong>Experimental</strong></h4><p>Catheters from three suppliers were used in this study. Catheter A was made from PVC, and did not include DEHP, DINP, BPA or natural rubber latex. Catheter B was made with natural rubber latex base and silicone elastomer coating, and there was no claim to be phthalate or BPA free. Catheter C was a silicone-coated latex catheter made with natural rubber latex base and no DEHP or BPA. E&amp;L standards were obtained from AChemTek. Catheters were extracted with ethanol:water 1:1 solvent at 37 ˚C for 24 and 48 hours as well as 7 days and analyzed using GC/Q-TOF and <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library?mainauthorItems=10&amp;search=Revident+LC%2FQ-TOF"><strong>LC/Q-TOF systems</strong></a>. The GC/MS analysis was performed using the <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=10&amp;search=8890+GC"><strong>8890 GC</strong></a> coupled to the <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=10&amp;search=7250+GC%2FQ-TOF"><strong>7250 Q-TOF</strong></a> and the new Agilent low bleed DB-5Q column.</p><h4><strong>Results and Discussion</strong></h4><h5><strong>Accurate Mass E&amp;L Library for GC/Q-TOF</strong></h5><p>To create a new Agilent accurate mass E&amp;L Personal Compound Database Library (PCDL) for GC/Q-TOF, over 400 spectra have been collected for E&amp;L compounds. All accurate mass fragment ions in each spectrum have been annotated with formulas based on accurate mass information and isotope ratios (Figure 3). The fragment formula annotations were then verified and converted to the theoretical m/z.</p><h4><strong>Conclusions</strong></h4><ul><li>A combined workflow for the analysis of extractables and leachables by high-resolution GC/MS and LC/MS was developed using catheter extracts.</li><li>Both GC/MS and LC/MS techniques were necessary to cover a comprehensive list of E&amp;L compounds. Although several E&amp;L compounds were detected by<br>both GC/MS and LC/MS, in most cases hydrocarbons, most plasticizers, and some antioxidants were more amenable to GC/MS.</li></ul><h3><strong>2. MDCW / William &amp; Mary: A sustainable approach to nontargeted analysis using hydrogen as a carrier gas for GC×GC</strong></h3><ul><li>Poster</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/P_13_Fisher_2c50f2c420.pdf"><strong>Full PDF for download</strong></a></li></ul><p>Comprehensive two-dimensional gas chromatography (GC×GC) is a separation technique used to separate complex mixtures based on two different retention mechanisms, usually polarity and volatility. A nontargeted approach is commonly used for a separation technique such as GC×GC. This type of approach means that instead of looking for one or two specific components and disregarding the rest of the sample, the whole sample can be viewed exhaustively. This approach is more applicable for forensic cases especially, where the identity or composition of the sample is unknown. It is also a more sustainable approach because only one run is needed to have the full characterization of a sample instead of needing to run a sample multiple times with a different target analyte each time.</p><h4><strong>EXPERIMENTAL</strong></h4><ul><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/37"><strong>LECO’s Pegasus BT4D</strong></a> instrument was used for this project.</li></ul><h4><strong>RESULTS</strong></h4><p><strong>AGREEprep Comparisons:</strong> The overall scores for the two methods were 0.44 and 0.52 for helium and hydrogen, respectively. This means that the hydrogen method is more sustainable than the helium method. The criteria breakdown in Figure 6 shows the 10 different criteria used to score the methods, including sample throughput, sample preparation steps, and sustainable material usage, namely carrier gas choice.</p><h4><strong>CONCLUSIONS</strong></h4><p>The Restek EZGZ Method Translator can be used to provide three possible hydrogen methods for any given helium method. After inputting the values of a helium method, the respective hydrogen values are given for three possible methods, each prioritizing something different: translate, efficiency, and speed. The translate method was chosen as the best choice.&nbsp;</p><p>The hydrogen method achieved a higher score on the AGREEprep metric, meaning that this method is more sustainable that the helium method. This better score is solely due to the carrier gas change – everything else in the methods stayed constant.&nbsp;</p><p>Hydrogen as a carrier gas allows for higher sample throughput and faster run times. It can also be a renewable resource, made through the electrolysis of water in a laboratory using a generator.&nbsp;</p><p>A nontargeted approach is inherently greener than a targeted approach because instead of re-running a sample multiple times to analyze a different component each time, the whole picture was captured from the beginning and can be looked at through a different lens to analyze a new component.</p><h3><strong>3. Shimadzu: Analysis of PFAS in Textiles Based on EN 17681-1 and EN 17681-2</strong></h3><ul><li>Application note</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/an_01_01108_en_e04fe25939.pdf"><strong>Full PDF for download</strong></a></li></ul><h5><strong>User Benefits</strong></h5><ul><li>Combining LCMS and GCMS enables the determination of PFAS below threshold limits in textiles.&nbsp;</li><li>Spike recovery test shows good percentage recoveries of all compounds (70–130 %) that are at or below the EU POPs threshold limit (25 ppb).</li><li>LabSolutions software offers integrated control over GCMS and LCMS for more efficient testing and data analysis.</li></ul><p>Per- and polyfluoroalkyl substances (PFAS) are used in a wide range of applications because of their useful properties, such as heat resistance and water repellency. However, PFAS are also extremely stable substances that resist degradation and accumulate in the environment, which has led to concerns about their effects on humans. Since eliminating sources of PFAS is essential to prevent them from accumulating in the environment and in living organisms, many countries are passing laws that restrict the production, distribution, and use of PFAS in products. For example, the EU POPs Regulation sets a permitted threshold of up to 0.025 mg/kg (25 ppb) for certain PFAS (including PFOA, PFOS, and PFHxS) in substances, mixtures, and products<sup>1)</sup>.&nbsp;</p><p>EN 17681 is a European standard that describes methods for determining PFAS in textiles. The EN 17681 standard is divided into two parts according to the target compounds and methods. EN 17681-1 describes an LC/MS/MS method that targets ionic PFAS, and EN 17681-2 describes a GC/MS(/MS) method that targets certain semi-volatile and volatile neutral PFAS. A 2025 revision of EN 17681-1 changed the sample preparation method for more efficient PFAS extraction<sup>2),3)</sup>.&nbsp;</p><p>This Application News describes the analysis of the target compounds shown in Table 1 based on the EN 17681-1 and EN 17681-2 standards, using both LC/MS/MS and GC/MS/MS.</p><h4><strong>&nbsp;EN 17681-1 (LC/MS/MS) Analysis Conditions</strong></h4><p>Analysis was performed using the <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library?mainauthorItems=1&amp;search=LCMS-8050RX"><strong>LCMS-8050RX triple quadrupole mass spectrometer</strong></a> (Fig. 1, left). The analysis conditions used are shown in Table 3. Analyzing PFAS necessitates caution because PFAS can leach from the analytical system, the mobile phase or other sources. PFAS contamination from the system was minimized by attaching a delay column between the mixer and autosampler. The mobile phase was also prepared using PFAS grade reagents.</p><h4><strong>EN 17681-2 (GC/MS(/MS)) Analysis Conditions</strong></h4><p>Analysis was performed using a <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=1&amp;search=GCMS-TQ8050+NX"><strong>GCMS-TQ8050 NX triple quadrupole mass spectrometer</strong></a> (Fig. 1, right) that was equipped with a boosted efficiency ion source (BEIS). The BEIS optimizes the electron beam focus for maximum ionization efficiency, enabling reliable analysis of PFAS at very low levels. The analysis conditions used are shown in Table 4.</p><h4><strong>Results from Analysis of Ski Wear</strong></h4><p>Old ski clothing was used as a sample. The results obtained from analyzing this sample by the EN 17681-1 (LC/MS/MS) method are shown in Fig. 11. To investigate the effect of the EN 17681- 1:2025 update, analysis was performed using both the preupdate (EN 17681-1:2022) and post-update (EN 17681-1:2025) sample preparation methods. The alkaline hydrolysis treatment used by the EN 17681-1:2025 method dramatically increased the amounts of NMeFOSE, 6:2 FTOH, 8:2 FTOH, and 10:2 FTOH that were detected, and these compounds were detected at levels above the upper limit of their respective calibration curve ranges. This shows that PFAS extraction is improved by using the updated EN 17681-1:2025 sample preparation method. Of the 33 compounds targeted by the LC/MS/MS method, 20 were detected in the sample.&nbsp;</p><p>Analyzing the sample by GC/MS/MS using the EN 17681-2 method detected 8 out of the 12 compounds targeted by the EN 17681-2 method. Of these, 8:2 FTOH and 10:2 FTOH were detected at levels above the upper limit of their respective calibration curve ranges (Fig. 12).</p><h4><strong>Conclusion&nbsp;</strong></h4><p>The analysis of PFAS in textiles was performed according to EN 17681-1 and EN 17681-2 standards, utilizing the LCMS-8050RX and GCMS-TQ8050 NX systems. By combining LC/MS/MS analysis and GC/MS analysis, all target compounds were successfully measured at levels of 25 ppb or less. Spike recovery test at the EU POPs threshold limit (25 ppb) also demonstrated good percentage recovery (70–130 %) for all compounds. Results also showed that PFAS extraction was improved by using the EN 17681-1:2025 sample preparation method, which was updated in 2025.</p><h3><strong>4. Thermo Fisher Scientific: Fast on-line monitoring of flare gases</strong></h3><ul><li>Other document</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/fast_on_line_monitoring_of_flare_gases_wp1635_27fa9188ff.pdf"><strong>Full PDF for download</strong></a></li></ul><h4><strong>Measurement of flare gas streams by process mass spectrometry</strong></h4><p>Process mass spectrometry (MS) is particularly suited to the measurement of flare gas streams because it offers accurate, fast, multicomponent analysis. Table 1 shows an example of a flare gas stream containing hydrogen, nitrogen and hydrocarbons up to C6. Analysis of these eleven components will typically be performed in just 20 seconds, allowing one mass spectrometer to monitor more than one flare, depending on the distances involved. Alternatively, one MS can be used to measure process streams and flare streams, even though the composition and concentrations may be very different.</p><h4><strong>Advantages of magnetic sector MS&nbsp;</strong></h4><p>Thermo Fisher Scientific manufactures both quadrupole and magnetic sector mass spectrometers. Over thirty years of industrial experience have shown the magnetic sector based analyzer offers the best performance for industrial online gas analysis. <strong>Thermo Scientific™ Prima PRO process mass spectrometers</strong> (Figure 1) offer ideal capabilities for industrial gas analysis.&nbsp;</p><p>Key advantages of magnetic sector analyzers include improved precision, accuracy, long intervals between calibrations and resistance to contamination. Typically, analytical precision is between 2 and 10 times better than a quadrupole analyzer, depending on the gases analyzed and complexity of the mixture.&nbsp;</p><p>Neutral gas atoms and molecules are first converted into positively charged ions in the Prima PRO MS ion source. This is an enclosed type for high sensitivity, minimum background interference and maximum contamination resistance. It is a high-energy (1000 eV) analyzer that offers extremely rugged performance in the presence of gases and vapors that have the potential for contaminating the internal vacuum components. Prima PRO MS has a proven track record of monitoring high percent level concentrations of organic compounds without experiencing drift or contamination.</p><p>Ions are then accelerated through a flight tube, where they are separated by their mass to charge ratios in a magnetic field of variable strength. Since the magnetic sector mass spectrometer produces a focused ion beam at the detector, the peak shape obtained is ‘flat-topped’ and uniform response is observed over a finite mass width. As the height of the peak is directly proportional to the number of ions striking the detector it is also directly proportional to the concentration of the component being measured. As long as the measurement is taken anywhere on the peak’s flat top, high precision analysis will be observed.</p><p>The Prima PRO MS’ ability to measure over a wide dynamic range is critically important if the varying composition levels in flare gas are to be measured accurately. The Prima PRO MS has been independently evaluated by EffecTech UK, an independent specialist company providing accredited calibration and testing services to the energy and power industries for gas quality, flow and total energy metering. It is accredited to internationally recognized ISO/IEC 17025:2005 standards; this specifies the general requirements for the competence to carry out tests and/ or calibrations, including sampling.</p><h4><strong>Summary&nbsp;</strong></h4><p>Magnetic sector MS, as evidenced by the Prima PRO process MS performance, provides fast, accurate on-line analysis of flare gas composition. The inherent power of magnetic sector mass spectrometry, combined with the flexibility of GasWorks software, enables one Prima PRO MS to monitor not only flare gas streams, but also multiple process streams. Root cause fault analysis is therefore greatly facilitated, by comparing the detailed composition data from the flare gas stream with that of the various process streams. As well as complete compositional analysis, Prima PRO MS provides accurate fuel gas properties, including LHV, HHV, density, specific gravity, Wobbe Index, stoichiometric air requirement and CARI. This ensures waste gases are burnt to complete combustion and unburned pollutants are not emitted from the flare.</p>

News from LabRulezGCMS Library - Week 12, 2026

News from LabRulezLCMS Library - Week 23, 2026

News from LabRulezLCMS Library - Week 24, 2026

<p><strong>Our Library never stops expanding. What are the most recent contributions to LabRulezGCMS Library in the week of 20th July 2026? Check out new documents from the field of the gas phase, especially GC and GC/MS techniques!</strong></p><blockquote><p><span style="font-size:20px;">👉 </span><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library"><span style="font-size:20px;"><strong>SEARCH THE LARGEST REPOSITORY OF DOCUMENTS ABOUT GCMS AND RELATED TECHNIQUES</strong></span></a></p></blockquote><blockquote><p><strong>👉 Need info about different analytical techniques?</strong> Peek into <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library"><strong>LabRulezLCMS</strong></a> or <a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/library"><strong>LabRulezICPMS</strong></a> libraries.</p></blockquote><p>This week we bring you posters by <strong>Agilent Technologies / ASMS,&nbsp;</strong> <strong>Bruker / ASMS</strong>, presentation by <strong>MDCW / University of North Dakota </strong>and application note by <strong>Shimadzu!</strong></p><h3><strong>1. Agilent Technologies / ASMS: Extractables Analysis of Food Contact Materials Using High-Resolution GC/MS and LC/MS</strong></h3><ul><li>Poster</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/po_fcm_extractables_lc_q_tof_wp_311_asms_2026_en_agilent_f5d83c8730.pdf"><strong>Full PDF for download</strong></a></li></ul><section><div><div><div><div><div><div><p>Chemicals residing in food contact materials (FCM) can migrate from packaging and containers into food. The FCM include a variety of materials including paper and plastic among others. The substances that migrate from FCM include volatile, semi-volatile and non-volatile compounds and therefore a combination of GC/MS and LC/MS techniques is needed for comprehensive analysis of potential migrants. In this study we evaluated different types of FCM including food vacuum sealer bags, heavy duty plastic food containers as well as lined paperboard containers. Various solvents were assessed for their ability to extract different classes of food packaging-derived chemicals. For increased confidence in compound annotation, high-resolution GC and LC MS platforms were used in this study in combination with application-specific accurate mass libraries.</p><h4><strong>Experimental</strong></h4><h5><strong>GC/Q-TOF&nbsp;</strong></h5><ul><li><strong>MS:</strong> <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?from=1990&amp;mainauthorItems=10&amp;search=7250&amp;to=2026"><strong>Agilent 7250 GC/Q-TOF</strong></a></li><li><strong>GC: </strong><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?from=1990&amp;mainauthorItems=10&amp;to=2026&amp;search=8890"><strong>Agilent 8890 GC</strong></a></li><li><strong>Column: </strong><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?from=1990&amp;mainauthorItems=10&amp;to=2026&amp;search=DB-5Q"><strong>Agilent DB-5Q</strong></a>, 30 m, 0.25 mm, 0.25 µm</li></ul><h5><strong>LC/Q-TOF</strong></h5><ul><li><strong>LC: </strong><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library?mainauthorItems=10&amp;search=1290+Infinity+II"><strong>Agilent 1290 Infinity II</strong></a></li><li><strong>MS: </strong><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library?mainauthorItems=10&amp;search=Revident"><strong>Agilent Revident LC/Q-TOF</strong></a></li><li><strong>Analytical column:</strong> <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library?mainauthorItems=10&amp;search=Poroshell+Aq-C18"><strong>Agilent Poroshell Aq-C18</strong></a> 2.1 x 150 mm, 2.7µm column</li></ul><h4><strong>Conclusions</strong></h4><p>FCM extractions were optimized and successfully analyzed using a variety techniques based on highresolution GC/MS and LC/MS. Combination of different high resolution MS techniques helped to ensure a comprehensive E&amp;L compound coverage. E&amp;L focused accurate mass libraries were key to efficient data analysis.</p><h3><strong>2. Bruker / ASMS: Novel data processing workflow including in-silico derivatization for integrated CI &amp; EI MS data acquired with the GC-ecTOF instrument</strong></h3><ul><li>Poster</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/asms_2026_thp_429_in_silico_derivatization_for_integrated_ci_ei_ectof_fb022d26ba.pdf"><strong>Full PDF for download</strong></a></li></ul><section><div><div><div><div><div><div><p>Combined suspect and non-target GC-MS analysis of volatile and semi-volatile compounds holds relevance for environmental monitoring &amp; research, food, flavor &amp; fragrance analysis as well as metabolomics studies. The combination of Chemical Ionization (CI) and Electron Ionization (EI) in the ecTOF instrument (Bruker Daltonics, Bremen, Germany) can improve the identification confidence of unknown compounds, especially in complex samples and when no standards are available. The simultaneous usage of two complementary ionization techniques brings additional advantages for quantification workflows. To leverage these benefits, a novel data processing approach has been developed, and applicability is shown in two study designs.</p><h4><strong>Methods</strong></h4><p>Derivatized samples from two studies were analyzed using the GC-ecTOF instrument. Data were converted to TSF format and processed with prototype versions of MetaboScape and TASQ. Untargeted feature detection was performed on the CI data stream, including de-isotoping, de-adducting for CI-specific ions [M-H]⁺, [M]⁺, [M+H]⁺, [M+NH₄]⁺, [M-CH3 ] + and retention time alignment across all samples.</p><h4><strong>Conclusion</strong></h4><ul><li>Untargeted feature finding and streamlined annotation of ecTOF supported by in-silico derivatization and in-silico fragmentation extends GC-MS analysis for metabolomics and non-target screening.&nbsp;</li><li>In-silico derivatization permits complementary annotation for compounds lacking reference standards.&nbsp;</li><li>Simplified process from identified markers in profiling experiments to target screening and quantitation methods.</li></ul><h3><strong>3. MDCW / University of North Dakota: Identifying the transition from ante-mortem to post-mortem odor in cadavers cadavers in an outdoor environment</strong></h3><ul><li>Presentation</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/O_23_Patel_2a1bb7a2fa.pdf"><strong>Full PDF for download</strong></a></li></ul><section><div><div><div><div><div><div><p>This presentation investigates how the characteristic odor of a human body changes during the transition from life (ante-mortem) to decomposition (post-mortem). The researchers focused on identifying volatile organic compounds (VOCs) released during the early post-mortem period and determining when the scent profile changes from that of a living person to that associated with human remains. Understanding this transition is particularly important for improving search and rescue operations, where distinguishing between living victims and deceased individuals is essential for deploying search-and-rescue dogs and human remains detection dogs effectively.</p><p>To study this process, VOC samples were collected from body donors at both a morgue and an outdoor decomposition research facility (REST). Air samples were collected using sorbent tubes and ACTI-VOC pumps after controlled VOC accumulation and sampling periods. Chemical analysis was performed using <strong>thermal desorption comprehensive two-dimensional gas chromatography coupled with mass spectrometry (TD-GC×GC-MS)</strong>. The analytical system employed a Restek <strong>Rxi®-624Sil MS</strong> first-dimension column and a <strong>Stabilwax®</strong> second-dimension column, with electron ionization (70 eV) mass spectrometry covering a mass range of <strong>29–300 amu</strong> at an acquisition rate of <strong>250 spectra/s</strong>. Data processing combined <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/41"><strong>ChromaTOF</strong></a> software with <strong>RStudio</strong> for feature alignment, normalization, filtering, and manual verification of VOC profiles.</p><p>The study identified <strong>827 volatile organic compounds</strong>, representing a wide range of chemical classes including nitrogen-containing compounds, esters, halogenated compounds, aromatics, alcohols, ketones, aldehydes, sulfur-containing compounds, ethers, and acids. By comparing experimentally detected VOCs with compounds previously reported in the literature for both living humans and decomposing remains, the researchers identified <strong>33 trans-mortem VOCs</strong> that characterize the transition between ante-mortem and post-mortem odor. VOC profiles were then monitored throughout decomposition for individual donors, allowing the team to visualize how the relative contributions of ante-mortem, trans-mortem, and post-mortem compounds evolved over time.</p><p>The results showed that ante-mortem and trans-mortem VOCs remained detectable during the earliest stages after death, while post-mortem odor compounds became increasingly dominant after approximately <strong>Accumulated Degree Days (ADD) 73.4</strong>, corresponding to <strong>Experimental Day 3</strong>. The authors conclude that although these findings improve our understanding of early decomposition odor chemistry, additional studies across different environments and seasonal conditions are needed to standardize VOC-based approaches and further support forensic investigations and search-and-rescue applications.</p><h3><strong>4. Shimadzu: Gas Analysis for CO2 Conversion Using a GI-30 Auto Gas Injector</strong></h3><ul><li>Application note</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/an_01_00964_en_2482908145.pdf"><strong>Full PDF for download</strong></a></li></ul><p>The catalytic conversion of carbon dioxide (CO2) to methanol (MeOH) and to hydrocarbons has garnered significant attention as a strategy to realize a sustainable chemical industry. Analytical targets in CO2 conversion studies typically include carbon monoxide (CO), hydrocarbons, alcohols, and other reaction products. Selection of appropriate column and detector combinations must therefore be guided by the nature and concentrations of target analytes.</p><p>In this application news, we demonstrate simultaneous analysis on two parallel columns by using INJ2-way branch unit to permit detection of CO and hydrocarbons together with alcohols such as MeOH. We also present a simplified measurement approach employing a single-column configuration equipped with a thermal conductivity detector(TCD).</p><h4><strong>System Configuration and Analysis Conditions</strong></h4><p>Two reaction schemes using CO2 as feedstock were envisaged: (1) MeOH synthesis and (2) conversion to hydrocarbons. The instrumentation comprised the <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?from=1990&amp;mainauthorItems=1&amp;to=2026&amp;search=GI-30"><strong>Auto Gas Injector GI-30</strong></a> and the SPI inlet, which minimizes air ingress and sample adsorption (Fig. 1).&nbsp;</p><p>For the MeOH synthesis application, a Jetanizer -FID—which permits detection of CO and CO2 that are not observable by a conventional FID—was employed. A MICROPACKED-ST packed column provides separation of CO from O2 (ambient contamination); however, higher-boiling hydrocarbons and alcohols such as MeOH are not eluted from this column. To achieve comprehensive analysis, the injector was splitted and an SH-Q-BOND capillary column was used to resolve hydrocarbons and MeOH concurrently. The injection-port splitting is implemented using dedicated hardware (Application News No. 01-00661-EN).&nbsp;</p><p>For the conversion to hydrocarbons scenario, when analytes are permanent gases and C3-or-smaller hydrocarbons, quantitative analysis can be performed with a single MICROPACKED-ST column coupled to a TCD. The TCD responds to differences in thermal conductivity between carrier and analyte gases; measuring low–thermal-conductivity species such as hydrocarbons requires a carrier gas with high thermal conductivity (helium or hydrogen) (Table 1). The <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?from=1990&amp;mainauthorItems=1&amp;search=gc-2050&amp;to=2026"><strong>Brevis</strong> <strong>GC-2050</strong></a><strong> TCD</strong> uses a single filament design, resulting in rapid baseline stabilization (~10 minutes), which is advantageous for routine operation.</p><h4><strong>Conclusion</strong></h4><p>Using INJ2-way branch unit enables simultaneous analyses using distinct column-detector combinations within a single chromatographic cycle, permitting comprehensive quantification of reaction products from CO2 conversion— ranging from CO and hydrocarbons to alcohols such as MeOH. For analyses restricted to hydrocarbons up to C3, a streamlined single-column TCD configuration provides sufficient separation and sensitivity. It should be noted that MeOH and hydrocarbons of carbon number ≥ C4 may adsorb or be retained on the MICROPACKED-ST column; periodic column conditioning is therefore recommended.</p></div></div></div></div></div></div></section></div></div></div></div></div></div></section></div></div></div></div></div></div></section>

News from LabRulezGCMS Library - Week 30, 2026

<p><strong>Our Library never stops expanding. What are the most recent contributions to LabRulezLCMS Library in the week of 27th July 2026? Check out new documents from the field of liquid phase, especially HPLC and LC/MS techniques!</strong></p><blockquote><p><span style="font-size:20px;">👉 </span><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library"><span style="font-size:20px;"><strong>SEARCH THE LARGEST REPOSITORY OF DOCUMENTS ABOUT LCMS 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://gcms.labrulez.com/library"><strong>LabRulezGCMS</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 posters by <strong>Agilent Technologies / ASMS, Shimadzu / ASMS, Thermo Fisher Scientific / ASMS </strong>and<strong> Waters Corporation / ASMS </strong>and application note by<strong> KNAUER!</strong></p><h3><strong>1. Agilent Technologies / ASMS: Down in the Weeds: Automated Fast Screening Workflow for Cannabinoids in Whole Blood Using High Resolution Mass Spectrometry</strong></h3><ul><li>Poster</li><li><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/po_blood_cannabinoids_lc_q_tof_mp_694_asms_2026_en_agilent_02f13ac14e.pdf"><strong>Full PDF for download</strong></a></li></ul><p>Distinguishing psychoactive tetrahydrocannabinol (THC) isomers and their metabolites from nonpsychoactive isobars and novel semi-synthetic cannabinoids like hexahydrocannabinol (HHC) is increasingly important to forensic toxicologists, as is the ability to remain up to date with novel compounds that are introduced into the population. This study describes an automated two-step chromatographic workflow that utilizes an initial fast screen method followed by reinjection with specific chromatography to resolve isobars if a suspect is detected in the fast screen on a <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library?mainauthorItems=10&amp;search=Revident"><strong>Revident LC/Q-TOF</strong></a><strong> </strong>with<strong> </strong><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library?mainauthorItems=10&amp;search=1290+infinity+II+lc"><strong>1290 Infinity II LC</strong></a> (Figure 1). This allows for a larger number of samples to be screened more quickly while ensuring chromatographic resolution of isomers for confirmation. The data acquisition mode enables laboratories to interrogate data retrospectively to determine if novel compounds were present in any given sample.</p><h4><strong>Conclusions</strong></h4><ul><li>Clear and concise software workflow for quick screening analysis&nbsp;</li><li>Baseline resolution of THC isomers and interferences in longer method to allow for confident identification&nbsp;</li><li>All Ions acquisition method allows for retrospective data interrogation with fragment analysis</li></ul><h3><strong>2. KNAUER: Scaling up LNP formulation using a Reynolds number-based methodology</strong></h3><ul><li>Application note</li><li><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/VPH_0084_knauer_scaling_up_lnp_formulation_using_a_reynolds_number_based_methodology_e05e67ca78.pdf"><strong>Full PDF for download</strong></a></li></ul><p>LNPs have become an essential enabling technology for RNA-based therapeutics and next-generation drug delivery systems. As these applications progress from laboratory research [1,2] to commercial manufacturing, process robustness and scalability become increasingly important. Beyond scalability, consistent product quality is critical.&nbsp;</p><p>In pharmaceutical development, predefined critical quality attributes (CQAs) such as particle size, PDI, encapsulation efficiency and active pharmaceutical ingredient (API) integrity define whether a formulation meets its intended performance and regulatory requirements. These CQAs are established during early formulation development and must be maintained throughout scaleup to ensure product consistency, pharmaceutical efficacy and reproducibility.</p><p>LNPs are typically generated by controlled mixing of a lipid phase in ethanol with an aqueous buffer containing the nucleic acid payload. The rapid solvent exchange initiates lipid self-assembly and determines the resulting nanoparticle characteristics. Because particle formation occurs on timescales comparable to the mixing process, the interplay between hydrodynamics and nanoparticle assembly is a key determinant of final product quality. Even minor variations in mixing conditions can influence particle size distribution, encapsulation efficiency, and overall formulation consistency.&nbsp;</p><p>To establish robust and scalable manufacturing processes, the underlying transport phenomena must be described independently of an operating scale. Dimensionless numbers provide a powerful framework for this purpose. The Reynolds number (Re) characterizes the flow regime and mixing intensity by relating inertial and viscous forces, while the Damköhler number (Da) describes the relationship between the characteristic timescales of mixing and nanoparticle formation. Together, these parameters provide a quantitative basis for understanding and controlling LNP self-assembly.</p><h4><strong>RESULTS&nbsp;</strong></h4><h5><strong>R&amp;D Evaluation and Hydrodynamic Characterization&nbsp;</strong></h5><p>The experimental study was initiated on <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library?mainauthorItems=503&amp;search=IJM+NanoScaler"><strong>KNAUERs IJM NanoScaler</strong></a>, where multiple LNP formulations were developed and characterized under defined process conditions. During this phase, formulation parameters such as lipid composition, flow rate ratio (FRR), and total flow rate (TFR) were systematically varied to establish target CQAs, particularly particle size and PDI. In addition to recording volumetric flow parameters, the corresponding hydrodynamic conditions were quantified by calculating Re for each experimental setting, thereby the prevailing flow regime within the impingement zone.&nbsp;</p><h5><strong>Determination of a Critical Reynolds Number&nbsp;</strong></h5><p>Particle size was evaluated to depend on the Re using the <strong>IJM NanoScaler </strong>(Fig. 1). At Re below 500 particle sizes of 100 nm and larger were observed, indicating insufficient mixing and heterogeneous supersaturation conditions. With increasing Re, particle size decreased until reaching a plateau region at around 52 nm. Above a critical Reynolds number of ~ 750, further increases in flow rates did not significantly affect particle size. This plateau defines the hydrodynamic condition required to achieve minimal particle size for the given formulation.</p><h4><strong>CONCLUSION&nbsp;</strong></h4><p>A critical Reynolds number defining stable particle size and PDI was successfully identified on the R&amp;D-scale IJM NanoScaler. Operating above this threshold ensured consistent nanoparticle characteristics within a defined plateau region.</p><p>By transferring these hydrodynamic conditions to the benchtop system, predefined CQAs were reliably maintained across scales. The data demonstrate reproducible particle size and PDI during scale-up while enabling a substantial increase in throughput. These findings highlight that a Reynolds number driven approach provides a robust and scalable framework for predictable LNP manufacturing using IJM technology.</p><h3><strong>3. Shimadzu / ASMS: High-Throughput Ultra-Short-Chain PFAS Analysis in Drinking Water using LC-MS/MS with Automated Sample Preparation</strong></h3><ul><li>Poster</li><li><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/TP_125_High_Throughput_Ultra_Short_Chain_PFAS_Analysis_in_Drinking_Water_using_LC_MSMS_with_Automated_Sample_Preparation_69e7985cce.pdf"><strong>Full PDF for download</strong></a></li></ul><p>Ultra-short- and short-chain PFAS are highly mobile and persistent contaminants that are challenging to measure in drinking water due to high polarity, low molecular weight, poor chromatographic retention, and susceptibility to laboratory background contamination. This study evaluates a high-throughput LC–MS/MS workflow with automated sample preparation for targeted quantification of ultra-short and short-chain PFAS in drinking water. Method performance was assessed using native background, matrix spike recovery, precision, LOQ accuracy, calibration performance, and continuing calibration verification.</p><h4><strong>Method</strong></h4><p>Nine target PFAS were evaluated: TFA, TFMS, PFPrA, PFMOAA, PFEtS, PFBA, PFPrS, TFSI, and PFBS. Samples and calibrants were prepared in acidified 50:50 PFAS-grade water/methanol using PFAS-grade water provided by MilliporeSigma and an automated ePrep sample preparation system equipped with PFAS-free accessories.</p><p>Chromatographic separation was performed on a polar-embedded IBD column with a delay column to improve retention and minimize background interference. Analysis was performed on a <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library?mainauthorItems=1&amp;search=LCMS-8065XE"><strong>Shimadzu LCMS-8065XE triple quadrupole system</strong></a> within an 8-minute total cycle time with a 10 µL injection volume (figure 2). Drinking-water samples were collected from seven local household sources and spiked at multiple concentration levels. Samples were ran in replicates to evaluate recovery, precision, and method robustness.</p><h4><strong>Conclusion&nbsp;</strong></h4><p>This 8-minute LC–MS/MS method enabled high-throughput analysis of ultrashort- and short-chain PFAS in drinking water. TFA background observed in blanks and unspiked samples emphasized the need for contamination control and matrix-specific background assessment. Practical LOQs were supported at 10 ng/L for most analytes and 50 ng/L for PFMOAA. Recovery and precision were generally acceptable from 100–1000 ng/L, with higher variability at 10 ng/L and for PFMOAA, indicating areas for further optimization. Calibration and CCV performance supported reliable quantification across the reportable range.</p><h3><strong>4. Thermo Fisher Scientific / ASMS: Unlocking the archived proteome: High-throughput, deep FFPE proteome profiling using the Orbitrap Astral Mass spectrometer</strong></h3><ul><li>Poster</li><li><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/po_004694_lsms_protein_ffpe_orbitrap_astral_proteomics_po004694_asms2026_na_en_7cd59d64aa.pdf"><strong>Full PDF for download</strong></a></li></ul><p>FFPE tissue specimens are central to clinical pathology and translational cancer research, enabling long-term storage while preserving morphology for histology and molecular analysis. Widely available through biobanks, they support retrospective studies, biomarker discovery, and precision oncology—especially when paired with detailed clinical data. Compared to fresh tissues, FFPE samples are more accessible, scalable, and cost-effective for proteomics.</p><p>However, FFPE proteomics is technically challenging. Formaldehyde-induced crosslinking complicates protein extraction and digestion, while paraffin removal and crosslink reversal add complexity. Traditional workflows are labor-intensive, time-consuming, and prone to variability, limiting reproducibility and throughput. Although recent advances in sample preparation have improved performance, residual contaminants can still affect instrument robustness and scalability.&nbsp;</p><p>To address these challenges, we implemented a streamlined FFPE proteomics workflow that simplifies processing and improves peptide yield and reproducibility. Using FFPE lung tissue and the <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/2465"><strong>Thermo Scientific OptiSpray Ion source</strong></a> with the <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/836"><strong>Orbitrap Astral Mass spectrometer</strong></a><strong> </strong>across two LC platforms, we achieved sensitive detection of low-abundance peptides from 20– 200 ng inputs. Combined with fast LC methods and acquisition rates of 60, 180, and 500 samples per day, this approach enables deep, scalable profiling. The automated OptiSpray Ion source also reduces instrument contamination, supporting robust, high-throughput analysis of archived clinical tissues for biomarker discovery and translational research.</p><h4><strong>Experimental procedure&nbsp;</strong></h4><h5><strong>Sample preparation&nbsp;</strong></h5><p>Lung tumor and lung normal samples were de-paraffinized using xylene and sequential ethanol washes. The optimized protein extraction protocol and Thermo Scientific EasyPep Mini MS sample prep kit was used to prepare the digest samples from FFPE sections of normal and tumor lung samples. Protein concentration was measured using Thermo Scientific Pierce Rapid Gold BCA Protein Assay kit. The peptides were quantified using the Thermo Scientific Pierce Fluorometric Peptide Assay Kit before LC-MS/MS analysis. For <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library?mainauthorItems=291&amp;search=Evosep+ENO"><strong>Evosep ENO</strong></a>, peptides were loaded on EvoTips .&nbsp;</p><h5><strong>LC-MS analysis&nbsp;</strong></h5><p>Samples were injected onto an Thermo Scientific OptiSpray µPAC Neo Cartridge (P/N OS-UPAC050NAN) and Thermo Scientific OptiSpray µPAC Neo High-Throughput Cartridge (P/N OS-UPAC005CAP) and separated using 20 min (60 SPD) and 6.8 min (180 SPD) gradients, respectively, in direct injection mode at 55°C on a <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/398"><strong>Thermo Scientific Vanquish Neo UHPLC System</strong></a>. For 500 SPD (2.3 min) separation, samples were processed on Evosep ENO using an Evosep EV1182 Performance Column at 40 °C. Detailed LC and MS parameters are provided in Tables 1–2.&nbsp;</p><h5><strong>Data analysis Spectronaut® Software&nbsp;</strong></h5><p>The raw DIA files from both the labeled and unlabeled samples were analyzed together using Biognosys Spectronaut® Software in directDIA mode. Exported output files were imported to R Studio (2023.09.0 Build 463) with R (v4.3.1) for downstream data analysis and visualization.</p><h4><strong>Conclusions&nbsp;</strong></h4><ul><li>End-to-end FFPE proteomics is completed in under one day, integrating rapid sample preparation, fast LC–MS, and streamlined data analysis.&nbsp;</li><li>Deep proteome coverage is achieved from FFPE lung tissue, with up to ~8,600 protein groups and &gt;100,000 peptides identified from 200 ng input in 20 min.</li><li>Increasing throughput by up to ~8× (60 to 500 SPD) with moderate loss in depth, retaining ~70% of proteins at 180 SPD and ~45% at 500 SPD.&nbsp;</li><li>Robust quantitative performance is maintained at low sample input (20 ng) and across acquisition speeds, with median CVs ≤10%.&nbsp;</li><li>The workflow enables reliable differential expression and pathway analysis at scale, demonstrating its utility for biological insight into lung tumor and normal tissues.</li></ul><h3><strong>5. Waters Corporation / ASMS: Identification of Novel Per-and-Polyfluoroalkyl Substance (PFAS) Isoform in Textile Using a Multi-Reflecting Time-ofFlight Mass Spectrometer Technology</strong></h3><ul><li>Poster</li><li><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/720009415_0b95241dfd.pdf"><strong>Full PDF for download</strong></a></li></ul><div><div><section><div><div><div><div><div><div><p>The poster presents a non-targeted LC-MS/MS workflow for identifying <strong>per- and polyfluoroalkyl substances (PFAS)</strong> in textile materials using high-resolution mass spectrometry. As concerns over PFAS exposure continue to grow, conventional targeted methods often capture only a limited number of compounds. The authors therefore combined <strong>data-dependent acquisition (DDA)</strong> with high-resolution accurate-mass analysis to characterize PFAS profiles more comprehensively, enabling the identification of novel PFAS isoforms and halogenated contaminants with high confidence.</p><p>The analytical workflow was based on a <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/191"><strong>Waters ACQUITY Premier UPLC system</strong></a> equipped with a PFAS solution installation kit and an <strong>ACQUITY Premier BEH C18 (2.1 × 50 mm, 1.7 µm) column</strong>, coupled to the <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/2433"><strong>Waters Xevo MRT P10 multi-reflecting time-of-flight (MRT) mass spectrometer</strong></a>. Textile reference material was extracted according to <strong>EN 17681-1:2025</strong>, and LC-MS/MS data were acquired in <strong>data-dependent acquisition (Top 5 DDA)</strong> mode. Data processing and compound identification were performed using the <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1544"><strong>waters_connect™ Software Platform</strong></a>, combining accurate precursor and fragment masses with isotopic information.</p><p>A key innovation of the study was the implementation of <strong>mass defect-directed DDA</strong>. By creating a database of nearly <strong>19,600 unique PFAS-related compounds</strong> and using their characteristic mass defects to guide precursor selection, the workflow reduced the number of non-specific MS/MS spectra by approximately <strong>25%</strong>. This allowed the instrument to focus on PFAS-like compounds more efficiently, increasing the number of informative fragmentation spectra and improving the identification of previously unknown PFAS species. The approach successfully identified compounds such as <strong>N-ethyl perfluorooctane sulfonamidoethanol (N-EtFOSE)</strong> in textile extracts with excellent mass accuracy (1.1 ppm).</p><p>The authors conclude that <strong>mass defect-driven DDA</strong> significantly enhances non-targeted PFAS screening by reducing unnecessary MS/MS acquisitions while increasing the number of confidently identified PFAS and PFAS-like compounds. They also suggest that this strategy can be extended beyond PFAS analysis to other classes of persistent environmental contaminants, including <strong>polychlorinated biphenyls (PCBs)</strong> and <strong>polybrominated biphenyls (PBBs)</strong>, making it a promising approach for broader environmental and materials analysis.</p></div></div></div></div></div></div></section></div></div>

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