<p>🎤 <strong>Presenter</strong>: Robert Cody (JEOL USA INC, PEABODY, MA, USA)</p><p>💾 <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/FL_19_CODY_Wed_1330_Pyrolysis_and_GC_GC_MS_2091eb1450.pdf"><strong>PDF presentation</strong></a></p><blockquote><p>💡 <strong>Book in your calendar: </strong><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/events/787"><strong>17th Multidimensional Chromatography Workshop (MDCW)</strong></a><strong> 13 - 15. January 2026</strong></p></blockquote><h3><strong>Abstract</strong></h3><p><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?instrumentationItems=8-11"><strong>Thermal desorption and pyrolysis </strong></a><strong>(TD/PY) is a valuable sample introduction method for materials analysis with combined gas chromatography and mass spectrometry (GC-MS). Polymers can be identified by their characteristic pyrograms, and a database is available for the major pyrolysis products. However, pyrolysis produces much more complex mixtures than can be separated by one-dimensional gas chromatography alone!</strong></p><p>Comprehensive two-dimensional gas chromatography combined with mass spectrometry (<a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?instrumentationItems=2-3"><strong>GC×GC-MS</strong></a>) is a useful approach to monitor pyrolysis reactions on a small scale and characterize the products of pilot-plant pyrolysis. High-resolution mass spectrometry and soft ionization methods (chemical ionization, photoionization, and field ionization) are essential tools for the identification of unknowns in these complex mixtures. To view things from a completely different perspective, soft ionization and pyrolysis with a deactivated fused silica column that provides no GC separation shows high-molecular-weight pyrolysis products that are not detectable by GC-MS or GC×GC-MS.</p>

Pyrolysis and GC×GC-MS. A hot topic! (Robert Cody, MDCW 2025)

<p><strong>Our Library never stops expanding. What are the most recent contributions to LabRulezGCMS Library in the week of 21st April 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 </strong>and<strong> Shimadzu, </strong>poster by<strong> MDCW / Mane SEA PTE </strong>and technical note by<strong> Thermo Fisher Scientific!</strong></p><h3><strong>1. Agilent Technologies: Determination of Polychlorinated Biphenyl (PCB) by GC/MS According to EPA Method 1628</strong></h3><p><strong>Using an Agilent </strong><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?manufacturerItems=1&amp;search=8890+GC"><strong>8890 GC</strong></a><strong> with an Agilent </strong><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?manufacturerItems=1&amp;search=5977C+GC%2FMSD+"><strong>5977C GC/MSD </strong></a><strong>in selected ion monitoring (SIM) mode</strong></p><ul><li>Application note</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/an_pcbs_gcms_epa_method_1628_5994_8056en_agilent_1_dcb1461047.pdf"><strong>Full PDF for download</strong></a></li></ul><p>PCBs are synthetic compounds belonging to the chlorinated hydrocarbon family. Historically, PCBs were extensively used in various industrial applications, including electrical components, plasticizers, and pigments and dyes. However, due to their environmental persistence and potential health risks, their use was banned in 1979 under the Toxic Substances Control Act (TSCA). Classified as POPs, PCBs resist degradation and are known to bioaccumulate in aquatic life according to the EPA.1 In response to the need for effective monitoring of PCBs, the EPA has developed method 1628, which employs low-resolution mass spectrometry in SIM mode.2 This method is the first to measure all 209 individual PCB congeners, calibrating for 65 PCBs and screening for the remaining 144 congeners. The method includes 29 labeled PCB surrogates and three labeled PCBs as internal standards for analytical accuracy. In this application note, an 8890 GC with a 5977C GC/MSD was used to analyze PCBs in sand and soil, meeting all requirements for EPA method 1628.</p><h4><strong>Experimental</strong></h4><p>An 8890 GC with a 5977C GC/MSD was used for this work. The 8890 GC was configured with mid column backflush to prolong column lifetime. Detailed method parameters were set according to EPA method 1628 and are shown in Tables 1 to 3.</p><h4><strong>Results and discussion</strong></h4><p>Example chromatograms are shown in Figures 1 and 2. Figure 1 shows the separation of the 65 calibrated PCB congeners and the 32 labeled PCB congeners at 50 and 40 ppb, respectively. The analytical separation of all 209 PCB congeners and 32 labeled PCB congeners at 50 and 40 ppb is shown in Figure 2.</p><p>Per the method requirements for EPA method 1628, PCB congeners 28 and 31 must be chromatographically separated. The valley of the two peaks must be less than 80% of the height of the smaller peak, which is demonstrated in Figure 3. The method also requires that PCB congener 118 at 10 ppb has a signal to noise ratio (S/N) greater than or equal to 3:1. Figure 4 shows successfully meeting this method criteria with a S/N of 6.1 for PCB congener 118 at 10 ppb.</p><h4><strong>Conclusion&nbsp;</strong></h4><p>An Agilent 8890 GC with an Agilent 5977C GC/MSD was successfully used to analyze PCB congeners according to EPA method 1628. This method uses low-resolution SIM mode to quantitate 65 congeners while being able to see all 209 native congeners. All method requirements were met, including for linearity, resolution, and sensitivity.</p><h3><strong>2. MDCW / Mane SEA PTE: Unraveling The Distribution and Enantiomer Ratio of Selected Carotenoid-derived Aroma Compounds In Oolong Tea Using MD-GC Coupled with MS</strong></h3><ul><li>Poster</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/Poster_14_13587ac212.pdf"><strong>Full PDF for download</strong></a></li></ul><p>Carotenoid-derived compounds (CDCs) are important contributors to the xcharacteristic flavour of oolong tea. These compounds can exist in different xisomeric forms that have similar structural, physical and chemical but different sensory properties, making their differentiation difficult but important.</p><p>However, the analysis of these carotenoid-derived compounds and determination of their enantiomeric distributions in tea is challenging due to their low concentrations and wide variability. In consideration of their impact on sensory perception, these challenges faced in their detection and quantification need to be addressed</p><p><strong>OBJECTIVE:</strong> To develop and optimize two-dimensional gas chromatography methods for the detection of CDCs and investigate their enantiomer distribution in different oolong teas.</p><h4><strong>ANALYTICAL WORKFLOW</strong></h4><ul><li>Comprehensive Two-Dimensional Gas Chromatography (GCxGC)</li><li>Heart-Cutting Two-Dimensional Gas Chromatography (GC-GC)</li></ul><h4><strong>GCxGC-qTOF/MS OPTIMISATION</strong></h4><ol><li>Continuous cold jet to trap the analytes at the head of the 2D column&nbsp;</li><li>Pulsed hot jet set at a fixed interval to release the trapped analytes&nbsp;</li></ol><p><strong>Modulation period:</strong> amount of time between hot jet pulses Hot jet duration: length of time when the hot jet is turned on</p><h4><strong>Conclusion</strong></h4><ul><li>The modulation period determines the time when the compounds are allowed to separate on 2D and should be optimized to avoid wrap-around of peaks while efficiently utilizing the separation space. On the other hand, hot jet duration determines the amount of compounds entering the 2D.&nbsp;<ul><li>The optimized parameters for modulation period (14 s) and hot jet duration (350 μs) were used.&nbsp;</li></ul></li><li>MD-GC can overcome the challenges faced by conventional GC in the separation of complex tea matrices.&nbsp;<ul><li><strong>GCxGC:</strong> improves detection limit due to cryogenic trapping of the modulation step.&nbsp;</li><li><strong>GC-GC:</strong> removes interference from peaks of interest while improving quantification.&nbsp;</li></ul></li><li>Different cultivars and processing parameters result in different volatile compound compositions in oolong teas.</li></ul><h3><strong>3. Shimadzu: High-Sensitivity Analysis of Formic Acid in Methanol Solution Using Jetanizer</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_00833_en_adef055a54.pdf"><strong>Full PDF for download</strong></a></li></ul><h5><strong>User benefits:</strong></h5><ul><li>Using <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=1&amp;search=Jetanizer"><strong>Jetanizer</strong></a> as a <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?manufacturerItems=3&amp;search=Nexis+GC-2030+FID"><strong>GC-FID</strong></a> nozzle makes it possible to accurately analyze formic acid in methanol solution.</li><li>The Jetanizersimply replaces the conventional GC-FID nozzle, making it easy to install and inexpensive.</li></ul><p>Green Transformation (GX) initiatives aim to transition from fossil fuels to green energy and balance greenhouse gas emissions reduction with economic growth. These initiatives are expected to use innovative technologies such as artificial photosynthesis, which utilizes sunlight to produce hydrogen and organic compoundsfrom water and carbon dioxide.&nbsp;</p><p>Research on such artificial photosynthesis, along with the analysis of impurities in chemical products and raw materials, highlights the demand for high-sensitivity analysis of formic acid. A simple method for analyzing formic acid is gas chromatography (GC), where a TCD detector is used for highconcentration samples, and a BID detector is used for lowconcentration samples. Unfortunately, the FID detector, a general-purpose detector, lacks sensitivity to formic acid. However, by replacing the FID detector with a Jetanizer (In-Jet type methanizer) that contains a catalyst in the FID nozzle and adjusting the analysis conditions, high-sensitivity measurement of formic acid at the ppm level becomes possible.</p><p>This Application News presents an example of the highsensitivity analysis of formic acid contained in a methanol solvent using Jetanizer as the GC-FID nozzle.</p><h4><strong>Features of the Jetanizer</strong></h4><p>The Jetanizer is a compact FID-Jet type methanizer that contains a catalyst filled inside (Fig. 1). As a result, it enables the detection of CO and CO2, which cannot be detected by a standard FID, by reducing them and converting them into methane. Additionally, the heating elements, sensors, and extra hydrogen gas supply lines previously required for methanizers are no longer necessary, allowing for direct installation and use just like a standard FID.</p><h4><strong>Measurement of Formic Acid in Methanol</strong></h4><p>The chromatograms of formic acid at various concentrations in methanol (1, 5, 10, 50, 100, 500, and 1000 ppm) and an enlarged view of the low concentration range are shown in Fig. 4. The calibration curve for N = 5 is presented in Fig. 5. Additionally, the overlaid chromatograms for continuous measurement at 10 ppm are shown in Fig. 6, and the RSD% of the area values for N = 5 at each concentration is provided in Table 2. Good reproducibility of the area was confirmed at each concentration.</p><h4><strong>Conclusion&nbsp;</strong></h4><p>High-sensitivity analysis of formic acid is essential for the impurity analysis of chemical products and raw materials, including GX. When analyzing formic acid using GC, it is necessary to select the appropriate detector based on the measurement concentration range. The method introduced here allows for the convenient analysis of formic acid by performing phosphoric acid treatment on the insert and column and utilizing a Jetanizer.</p><h3><strong>4. Thermo Fisher Scientific: What is the benefit of high mass resolving power on the Orbitrap Exploris GC Series?</strong></h3><ul><li>Technical note</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/sl_003312_gc_hram_orbitrap_exploris_240_targeted_gc_sl003312_na_en_8f86e0d919.pdf"><strong>Full PDF for download</strong></a></li></ul><h4><strong>Why do I need high mass resolving power from Orbitrap technology?</strong>&nbsp;</h4><ul><li>Resolve target analytes from interfering compounds and matrix ions of similar mass.&nbsp;</li><li>Achieve sub-ppm mass accuracy to give data certainty in compound identification.&nbsp;</li><li>Sub-ppm mass accuracy enables narrow mass extraction windows (± 5 ppm) to give high selectivity, which in turn makes peak detection algorithms efficient.&nbsp;</li><li>Easily increase scope of analysis through full scan accurate mass data acquisition (Figure 1).&nbsp;</li><li>Quickly and confidently propose elemental compositions for the identification of unknown features.&nbsp;</li><li>Retrospective data processing of samples long after data acquisition.&nbsp;</li><li>Have high mass resolving power and sensitivity. No compromise.&nbsp;</li></ul><p>With resolving power of up to 240,000 and consistent sub-ppm mass accuracy, the <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/472"><strong>Thermo Scientific™ Orbitrap Exploris™ GC 240 mass spectrometer </strong></a>is a unique laboratory tool for targeted and discovery workflows, where screening, quantitation, compound identification, and structural elucidation applications are required.&nbsp;</p><p>High-resolution Orbitrap mass spectrometry has been available with both liquid and gas chromatography for many years and has proven to be a highly valuable analytical technique.1-4 More recently, the technology in gas chromatography moved to join the Thermo Scientific Orbitrap Exploris Mass Spectrometer series. This new platform of a benchtop hybrid quadrupoleOrbitrap mass spectrometer opens up research opportunities in a system with a significantly reduced footprint, saving both energy and raw materials. The benchtop hybrid quadrupole-Orbitrap mass spectrometer provides new possibilities for increased mass accuracy, sensitivity, and selectivity for GC-amenable compounds. Figure 2 shows how the resolving power is in the ideal range for volatile small molecules, with resolving power increasing with lowering <i>m</i>/<i>z.</i></p><h4><strong>The impact of mass resolution on selectivity for targeted analysis&nbsp;</strong></h4><p>High-resolution, accurate-mass (HR/AM) experiments typically provide a full scan analysis of a sample, and for small molecule analyses, the scan range is typically 50–600 Da. Orbitrap technology provides the required selectivity to resolve the target compound from other compounds or from matrix ions of similar mass. For targeted compound analysis, the accurate mass of the diagnostic ion is extracted with a narrow mass extraction window (typically &lt; 5 ppm). This narrow window is possible only when the instrument provides sufficient mass accuracy, for which high mass resolving power is essential. However, when two mass profiles overlap, the measured mass profile is the sum of the two individual profiles. This overlap results in the incorrect assignment of the mass of the target compound. The problem is demonstrated in Figure 3, where a QuEChERS leek extract in acetonitrile was analyzed four times at resolving powers of 15K, 30K, 60K, and 120K (m/z 200).&nbsp;</p><p>Being able to separate two compounds that are close in mass is one of the significant advantages of high-resolution accurate mass. This is demonstrated in Figures 4A-C where the compounds flurenol methyl ester C<sub>15</sub>H<sub>12</sub>O<sub>3</sub> m/z = 240.0781 and dimetilan C<sub>10</sub>H<sub>16</sub>N<sub>4</sub>O<sub>3</sub> m/z = 240.1217 were analyzed at equal intensity at three different resolving power levels of 30,000, 60,000, and 240,000. The zoomed spectra show excellent separation at all resolution levels, with improvements at 60K and 240K showing the clear benefits. When analyzed at 10:1 ratio (Figure 5), there is still good separation and mass accuracy. The latter reflects the real world where compounds will be at varying intensities, and it is essential that mass accuracy is maintained to make confident identifications.</p>

News from LabRulezGCMS Library - Week 17, 2025

<p><strong>Our Library never stops expanding. What are the most recent contributions to LabRulezGCMS Library in the week of 18th August 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 poster by <strong>Agilent Technologies / ASMS </strong>and application note<strong> </strong>by<strong> Shimadzu!</strong></p><h3><strong>1. Agilent Technologies / ASMS: New Pollutant Screening of Environmental Samples Using High-Resolution GC/Q-TOF and Accurate Mass Spectral Library of Emerging Environmental Pollutants&nbsp;</strong></h3><ul><li>Poster</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/ps_7250_pdcl_library_pal3_suremass_asms_2025_thp_083_en_agilent_3f1ac53d50.pdf"><strong>Full PDF for download</strong></a></li></ul><p>This paper conducts qualitative and semi - quantitative analysis of complex GC/Q-TOF sample data by using high-resolution, accurate-mass gas chromatography/quadrupole time-of-flight mass spectrometry (GC/Q-TOF), an accurate mass spectral library of environmental pollutants specifically created for emerging pollutant screening, and analytical software with a screening process platform. Actual environmental water samples are used to verify the sensitivity, accuracy, and spiked recovery rate of the solution. All results confirm that this solution is simple, stable, and effective, providing technical support for emerging pollutant screening.</p><h4><strong>Experimental</strong></h4><h5><strong>Instrument Analysis&nbsp;</strong></h5><p>The samples were analyzed by <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=10&amp;search=8890+GC"><strong>Agilent 8890 GC</strong></a> and <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=10&amp;search=7250+GC%2FQ-TOF"><strong>7250 high resolution accurate mass GC/Q-TOF system</strong></a>, It was configurated with a mid-column backflush setup (Figure 1). A 55.5 - min retention time locked GC oven temperature program is utilized which is listed in Table 1. The key mass spectrometry parameters of the GC/Q-TOF are as follows: It operates in the Electron Ionization (EI) mode with an energy of 70 electron volts, conducts detection in the time-of-flight scan mode within a mass-to-charge ratio range of 50 - 1000. The spectral acquisition rate is 5 Hz, and both the interface temperature and the source temperature are set at 280 °C. Data analysis is performed with the assistance of MassHunter data analysis software. The high-resolution accurate mass spectral library employed in the screening process is independently created by the laboratory.</p><h5><strong>Data Analysis&nbsp;</strong></h5><ul><li>The data processing used Agilent <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=10&amp;search=Masshunter+software"><strong>Masshunter data analysis software</strong></a>, including Suremass.&nbsp;</li><li>The target screening of new pollutants was based on an independently created by the laboratory GC/Q-TOF PCDL library<sup>1</sup>.</li></ul><h4><strong>Conclusions&nbsp;</strong></h4><ul><li>Based on the currently collected list of new pollutants, a truly meaningful new pollutant PCDL high-resolution spectral library has been created.&nbsp;</li><li>This work demonstrated a total workflow for targeted screening and semi-quantification in real water sample.&nbsp;</li><li>The confidence in identification of new pollutants was enhanced by stable RT and excellent mass accuracy as a result of using an RTL backflush method and highresolution accurate mass measurement.</li></ul><h3><strong>2. Shimadzu: Analysis of SAF Using Comprehensive Two- Dimensional Gas Chromatography (GC× GC)&nbsp;</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_00862_en_f1ee0a435f.pdf"><strong>Full PDF for download</strong></a></li></ul><h4><strong>User Benefits</strong></h4><ul><li>By comparing chromatograms obtained as two-dimensional images, it can be utilized for quality control Inspection of SAF.</li><li>Changing the column combination customizes separation characteristics to the sample composition.</li><li>Utilizing the FASST (Fast Automated Scan/SIM Type) allows for the simultaneous analysis of the composition of SAF and the quantitative analysis of antioxidants.</li></ul><p>SAF (Sustainable Aviation Fuel) produced from waste cooking oil, used paper, and sugarcane has gained attention in recent years from the perspective of achieving a carbon neutral society. The physical properties of SAF,such as combustibility, vary depending on its components. Therefore, component analysis of SAF is crucial; however, since SAF is a mixture of various hydrocarbons, complete separation of each component is extremely challenging. Comprehensive two-dimensional gas chromatography (GC×GC), which utilizes the separation characteristics of two different types of columns, is an effective method for analyzing SAF with such a complex composition. Additionally, the GCMS-QP2050 enables ultra-fast scanning (30,000 u/sec), which improves the separation of adjacent peaks and allows for high-precision qualitative analysis(Application News No.01-00788-EN).</p><p>In this application, two types of SAF (A and B) and one intermediate product from the SAF production process (C) were measured using a combination of GC×GC with a non-polar column as the first column and a medium-polarity column as the second column. The two-dimensional images allow for a visual representation of the composition distribution, making quality control Inspection. Moreover, high separation of paraffins and naphthenes using a combination of a medium-polar column as the first column and a non-polar column asthe second column, as well as the quantification of antioxidants in SAF, which are regulated by concentration in ASTM D2425 will be introduced.</p><h5><strong>System Configuration</strong></h5><ul><li><strong>GC Model</strong>: <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=1&amp;search=Nexis%E2%84%A2+GC-2030"><strong>Nexis GC-2030</strong></a> / <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=1&amp;search=AOC-30i"><strong>AOC-30i</strong></a></li><li><strong>MS Model</strong>: <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=1&amp;search=GCMS-QP2050"><strong>GCMS-QP2050</strong></a> (TMP exhaust: 255 L/sec)</li><li><strong>Injection Port</strong>: SPL</li><li><strong>Modulator: </strong>ZX1 thermal modulator (ZOEX corp.)</li><li><strong>Nitrogen generator: </strong>MT-24F (System Instruments Co., Ltd.)</li><li><strong>Software</strong>:<ul><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=1&amp;search=Labsolutions+GCMS"><strong>Labsolutions<sup>TM</sup> GCMS</strong></a></li><li>GC Image (GC Image, LLC)</li></ul></li><li><strong>Library: </strong>NIST Mass Spectral Library</li></ul><h4><strong>Conclusion</strong></h4><p>Three SAF samples were measured using a combination of lowpolar to medium polar columns and compared the twodimensional images. The two-dimensional images allow for intuitive comprehension of the distribution of each component, making it easy to identify differences in composition and conducting quality control Inspection. Additionally, in the measurement of SAF using a combination of medium-polar to non-polar columns, the separation of paraffins and naphthenes was improved. Furthermore, by utilizing the FASST, composition analysis of SAF and quantitative analysis of antioxidants were simultaneously performed, which are regulated by concentration in ASTM D2425.</p>

News from LabRulezGCMS Library - Week 34, 2025

<p><strong>Our Library never stops expanding. What are the most recent contributions to LabRulezGCMS Library in the week of 25th August 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 </strong>and <strong>Shimadzu!</strong></p><h3><strong>1. Agilent Technologies: A More Sustainable Analysis of Ethylene Oxide and 1,4-Dioxane</strong><br><strong>in Surfactants with Hydrogen Carrier Gas&nbsp;</strong></h3><p><strong>Using an Agilent </strong><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=10&amp;search=5977B+GC%2FMSD"><strong>5977B GC/MSD</strong></a><strong> with an Agilent HydroInert Source</strong></p><ul><li>Application note</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/an_ethylene_oxide_1_4_dioxane_surfactants_hydrogen_carrier_gas_5994_8335en_agilent_886a988649.pdf"><strong>Full PDF for download</strong></a></li></ul><p>EO and 1,4-dioxane are key industrial chemicals, frequently found in the production of surfactants. During alkoxylation processes, residual raw materials or byproducts, such as EO and 1,4-dioxane, may remain in the final surfactant product (Figure 1). Although manufacturers have made significant strides in reducing these byproducts, increasing regulatory scrutiny on EO and 1,4-dioxane underscores the need for precise analytical methods to detect these compounds at low concentrations.1–4 Thus, there is an urgent need to develop methods that can accurately quantify these compounds at levels as low as 0.1 ppm in consumer products.</p><p>This study presents a method for the detection of EO and 1,4-dioxane using GC/MS with an HS sampler and a HydroInert source for hydrogen carrier gas. The use of hydrogen instead of helium not only addresses the global helium shortage but also ensures excellent sensitivity and linearity, while maintaining the integrity of the analytical process. The HydroInert source further eliminates chemical reactions often associated with hydrogen in mass spectrometry, offering a sustainable and reliable solution. The method developed in this study successfully quantifies both EO and 1,4-dioxane at the low concentrations required by current regulations, offering an accurate, reliable approach for compliance in surfactant manufacturing.</p><h4><strong>Experimental&nbsp;</strong></h4><p>This work was carried out using an Agilent <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=10&amp;search=7890+GC"><strong>7890 GC</strong></a> with helium carrier gas and an Agilent <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=10&amp;search=8890+GC"><strong>8890 GC</strong></a> with hydrogen carrier gas. Both GC systems were configured with an Agilent <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=10&amp;search=5977B+GC%2FMSD"><strong>5977B GC/MSD</strong></a> and <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=10&amp;search=PAL3+autosampler"><strong>PAL3 autosampler</strong></a> for headspace sampling. For the analysis using hydrogen carrier gas, the GC/MSD was fitted with a HydroInert source. The HydroInert source produces spectra in hydrogen that closely match those from helium-based libraries, such as NIST. This ensures spectral fidelity, allowing the same quantification and qualifier ions used in helium methods to be applied in SIM and MRM modes with hydrogen. Method parameters are shown in Table 1.</p><h4><strong>Conclusion&nbsp;</strong></h4><p>This work establishes a first of its kind method using hydrogen carrier gas to reliably measure ethylene oxide and 1,4-dioxane in surfactants. Mass spectrometry detection was optimized for use with hydrogen by installing an Agilent HydroInert source. The HydroInert source helps to avoid sensitivity loss and spectral anomalies that are common with hydrogen carrier gas applications, resulting in suitable linearity, precision, accuracy, and LOQs for this analysis.</p><h3><strong>2. Shimadzu: How Long Does A Perfume Last on Skin? – Fragrance Analysis by </strong><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=1&amp;search=GCMS-QP2050"><strong>GCMS-QP2050</strong></a><strong> and Smart Aroma Database</strong></h3><ul><li>Application note</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/an_04_ad_0309_en_60c887beed.pdf"><strong>Full PDF for download</strong></a></li></ul><h4><strong>User Benefits</strong></h4><ul><li>Achieve highly accurate and reproducible analysis of aroma compounds on human skin, ensuring reliable data for evaluating perfume performance.</li><li>Smart Aroma Database simplifies the qualitative and quantitative analysis process, reducing the time and effort required for data interpretation.</li></ul><p>The duration on how long fragrance lasts on human skin is a critical factor in the development and evaluation of perfumes. Gas Chromatography Mass Spectrometry (GC-MS) is a powerful analytical technique that allows for the detailed analysis of volatile and semi-volatile compounds, making it an ideal tool for studying fragrance. In this application note, a study was performed to examine fragrance on human skin at different durations after applying a perfume. Here, we explore the use of a Monolithic Material Sorptive Extraction (MMSE) MonoTrap, a sorptive extraction device to extract fragrance from human skin, followed by analysis using Shimadzu GCMS-QP2050 (Fig.1). Additionally, Smart Aroma Database was used to simplify the method development.</p><h4><strong>Experimental</strong></h4><h5><strong>Instrumental and Analytical Conditions&nbsp;</strong></h5><p><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=1&amp;search=GCMS-QP2050"><strong>GCMS-QP2050</strong></a> (Shimadzu Corporation, Japan) was employed in this work (Fig. 1). The details of the system configuration is shown in Table 1. Sample acquisition was done by following the analytical method from Shimadzu <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=1&amp;search=Smart+Aroma+Database"><strong>Smart Aroma Database</strong></a>. MonoTrap SG DCC18 was purchased from GL Sciences, Japan (catalog no. 1050-70002).</p><h4><strong>Results &amp; Discussion&nbsp;</strong></h4><h5><strong>Fragrance Compounds Detection&nbsp;</strong></h5><p>The scan total ion chromatogram (TIC) of the diluted perfume sample is shown in Fig. 4. A total of 60 out of the 498 fragrance compounds in Smart Aroma Database were detected. These compounds were then monitored for this study. Fig. 5 shows a few mass chromatograms of the monitored fragrance compounds.</p><h5><strong>On-skin Fragrance Study&nbsp;</strong></h5><p>The on-skin fragrance study was conducted to evaluate the persistence of perfume compounds over time. Sampling was performed at three distinct time points: 15 minutes, 1 hour, and 6 hours after applying the perfume (as described in Fig. 2). Fig. 6 shows the percentage of compounds detected (out of 60 compounds) in these three different time points.</p><h4><strong>Conclusion&nbsp;</strong></h4><p>In this study, we demonstrate the effectiveness of using GCMSQP2050 with Smart Aroma Database and Monotrap adsorbent to analyze the behavior of perfume fragrance on human skin. The result shows decrease percentage of number of compounds detected over time. The peak area of most compounds were reduced as well. Sampling repeatability shows that 57 out of 58 detected aroma compounds exhibiting %RSD values below 20% (n=3).</p>

News from LabRulezGCMS Library - Week 35, 2025

<p><strong>This study investigates peach ripening using Fourier transform near-infrared spectroscopy and volatilome-based headspace gas chromatography coupled to ion mobility spectrometry and mass spectrometry. A total of 344 samples from two varieties at different ripening stages were analyzed to identify optimal harvest timing.</strong></p><p>Principal component analysis revealed distinct clustering of samples by ripening stage. Using these groups, partial least-squares discriminant analysis models successfully differentiated both ripening stages and varieties. The results demonstrate strong potential for volatilome profiling with HS-GC–IMS and HS-GC–MS as reliable tools for monitoring peach quality.</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.jafc.5c01524"><strong>Fingerprinting of Peach During the Ripening Process Using an Analytical Platform with Spectrometric and Volatilome-Based Chromatographic Techniques</strong></a></h4><p>Claudia Giménez-Campillo, Natalia Arroyo-Manzanares, Marta Pastor-Belda, Natalia Campillo, Lukas Bodenbender, Philipp Weller, and Pilar Viñas*</p><p>J. Agric. Food Chem. 2025, 73, 26, 16636–16647</p><p><a target="_blank" rel="noopener noreferrer" href="https://doi.org/10.1021/acs.jafc.5c01524">https://doi.org/10.1021/acs.jafc.5c01524</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><strong>Selected sections from the article follow. Formats and hyperlinks were adapted from the original.</strong></p><p>Peach, along with nectarine, plum, apricot, cherry, and almond, belongs to the genus <i>Prunus</i> (genus described by Charles Linnaeus in 1753). <a href="javascript:void(0);">(1)</a> Originally from China, it is the second most important fruit in Europe after apple, <a href="javascript:void(0);">(2)</a> is of great economic importance, and is consumed fresh, canned and in juice. It is rich in vitamins, minerals, and antioxidants. Currently, in addition to China, there are other world leaders in the production of this fruit, including Spain, Italy, Turkey, and Greece. <a href="javascript:void(0);">(3)</a></p><p>In recent decades, consumer complaints about poor fruit quality have often been the result of premature harvesting for commercial reasons. This practice, while facilitating transport and distribution by extending the fruit’s presence in the market, has a negative impact on its flavor, texture, and nutritional value. Consequently, ripening monitoring and control have become an important part of fruit management. <a href="javascript:void(0);">(4)</a> Despite extensive research on the physicochemical properties of peaches during the ripening stage to obtain adequate maturity indices, objective indicators of consumer acceptance are still lacking. <a href="javascript:void(0);">(5)</a> Ripening time has been shown to be directly related to flavor characteristics, which are influenced by sugar accumulation, acidity, and the production of low-molecular-weight volatile organic compounds (VOCs), <a href="javascript:void(0);">(6)</a> also called volatilomes. Therefore, VOCs can be a key indicator in peach quality assessment. Understanding exactly which VOCs are responsible for aroma at different ripening stages can help to develop rational and objective methods to ensure high-quality fruit, both in consumption and processing. <a href="javascript:void(0);">(7)</a> This approach would not only be beneficial for consumers, who would receive products with optimal flavor, texture, and nutritional value, but also would support producers.</p><p>A literature review reveals the existence of several studies on the characteristic volatile profile of peaches. <a href="javascript:void(0);">(1,8−14)</a> However, it is important to note that there is a significant lack of research on the variation of these compounds during ripening. <a href="javascript:void(0);">(15)</a> Most of the works on VOC determination used gas chromatography coupled to mass spectrometry (GC–MS) <a href="javascript:void(0);">(1,6,8−19)</a> and solid-phase microextraction as the sample preparation technique. <a href="javascript:void(0);">(6,9−12,15−17,19)</a> In recent years, ion mobility spectrometry (IMS) has been used as an alternative technique for the determination of VOCs in peach. <a href="javascript:void(0);">(11,12,18,20,21)</a> The aim of these studies was to investigate the volatile profile, <a href="javascript:void(0);">(11)</a> the differentiation between varieties, <a href="javascript:void(0);">(18)</a> and the influence of packaging and storage of this fruit. <a href="javascript:void(0);">(20,21)</a> Therefore, the current state-of-the art techniques reveal that GC–MS and GC–IMS techniques have not been applied to predict peach ripening. It has been shown that it is possible to predict optimal ripening by near-infrared spectrometry (NIR) in relation to the measurement of different parameters, such as soluble solid content, <a href="javascript:void(0);">(22−28)</a> flesh firmness, <a href="javascript:void(0);">(23,26,28,29)</a> pectin content, <a href="javascript:void(0);">(30)</a> dry matter, <a href="javascript:void(0);">(23−25)</a> absorbance difference index, <a href="javascript:void(0);">(25,26)</a> and acidity. <a href="javascript:void(0);">(27)</a></p><p>The objective of this work was the development of methodologies for the prediction of the ripening stage of peaches and, therefore, of their quality for the consumer by means of a simple analysis based on their VOC content, applying headspace GC (HS-GC)–MS and HS-GC–IMS techniques and on their Fourier transform near-infrared spectroscopy (FT-NIR) spectral fingerprint. The novelty of the study lies in the fact that correlations have not been established with other chemical parameters measured in peaches, but rather chemometric models based on an analytical platform have been applied to obtain relevant information on the ripening of this fruit. The studies were conducted on two different peach varieties (yellow-fleshed and red-fleshed) grown in one geographical origin of the agricultural sector (Jumilla, Region of Murcia, Spain), which have not been previously analyzed, and chemometric models were also applied to discriminate between these two varieties.</p><h4><strong>2. Materials and Methods</strong></h4><h5><strong>2.2. Instruments, Analytical Procedures, and Data Processing</strong></h5><h5><strong>2.2.1. FT-NIR Analysis</strong></h5><p>FT-NIR analysis was performed using a FT-NIR multipurpose analyzer spectrophotometer, equipped with a solid sample compartment, from Bruker Optik GmbH (Ettlingen, Germany).</p><p>A weight of 0.5 g of homogenized peach was placed in a vial and measured by FT-NIR in the reflectance mode. Before each analysis, a background scan was performed, and the measurement was repeated five times. Spectral data covered the wavenumber range from 12,500 to 3600 cm<sup>–1</sup> with a resolution of 8 cm<sup>–1</sup> and are expressed in units of absorbance. Each spectrum was obtained from 32 scans, and the average of the five measurements for each peach sample was calculated to obtain a representative spectrum.</p><p>The FT-NIR software used to process the data was OPUS software, version 8.5. In addition, the data set obtained was subjected to three transformations using Unscrambler X software. Multiplicative scattering correction was applied to correct for the effects of particle-size-induced light scattering effects. Next, Savitzky–Golay smoothing was applied (window = 9, polyorder 2, first derivative) to reduce the inherent instrumental noise and to correct for the additive and multiplicative effects present in the spectrum. The full spectrum (2224 features) was used as a variable in the chemometric models constructed from the FT-NIR data. This approach was adopted in order to make use of all available spectral information given the observed variations between the samples across the entire range studied.</p><h5><strong>2.2.2. HS-GC–IMS Analysis</strong></h5><p>For GC-IMS analysis, a <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=10&amp;search=6890N"><strong>6890N gas chromatograph</strong></a> (version N.05.05) from Agilent Technologies (Waldbronn, Germany) was coupled to a G.A.S. (Gesellschaft für Analytische Sensorsysteme) IMS module (Dortmund, Germany). A <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=2&amp;search=multipurpose+sampler"><strong>multipurpose sampler</strong></a> (MPS) from Gerstel GmbH (Mühlheim, Germany) was used, configured for headspace mode and injecting the sample in the gas phase, using a 2.5 mL syringe. The carrier gas was nitrogen with a purity of 99.99%, operated at a constant flow rate of 1 mL min<sup>–1</sup>, and supplied by Air Liquide (Madrid, Spain). An Agilent HP-5MS UI capillary column (0.25 mm × 30 m with a film thickness of 0.25 μm), consisting of 5% diphenyl and 95% dimethyl polysiloxane, was used for the analysis.</p><h5><strong>2.2.3. HS-GC–MS Analysis</strong></h5><p>GC–MS analysis was carried out on an Agilent Technologies (Santa Clara, CA, USA) model <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=10&amp;search=8890+gas+chromatograph"><strong>8890 gas chromatograph</strong></a> and an Agilent <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=10&amp;search=5977B"><strong>5977B quadrupole mass spectrometer</strong></a> equipped with an inert ion source. A <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=2&amp;search=multipurpose+sampler"><strong>Gerstel MPS</strong></a> operating in headspace mode was used for sample injection.</p><h4><strong>3. Results and Discussion</strong></h4><h5><strong>3.2. Spectral Peach Fingerprint Using FT-NIR</strong></h5><p>The spectral fingerprints of the peaches analyzed showed very similar profiles, with differences in the absorbance values. <a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/10.1021/acs.jafc.5c01524#fig1">Figure 1</a> shows the FT-NIR spectra of the average raw data obtained from all peach samples collected at different stages of ripeness, recorded in the range 12,500–3600 cm<sup>–1</sup>. It is observed that as the ripening stage progresses, the absorbance increases in the range 11,800–3600 cm<sup>–1</sup>.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/J_Agric_Food_Chem_2025_73_26_16636_16647_Figure_1_Raw_FT_NIR_spectra_of_the_average_of_all_peach_samples_at_different_stages_of_ripening_T_b6e18989f1.jpg" alt="J. Agric. Food Chem. 2025, 73, 26, 16636–16647: Figure 1. Raw FT-NIR spectra of the average of all peach samples at different stages of ripening. The figure shows the FT-NIR spectra corresponding to the average of peach samples at different stages of ripeness: the blue spectrum represents unripe peaches, the red spectrum also represents unripe peaches but in a more advance ripeness process, and the green spectrum represents ripe peaches ready for consumption. Also, the most representative absorption bands of the peach observed in the spectra are indicated." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_J_Agric_Food_Chem_2025_73_26_16636_16647_Figure_1_Raw_FT_NIR_spectra_of_the_average_of_all_peach_samples_at_different_stages_of_ripening_T_b6e18989f1.jpg 245w," sizes="100vw" width="1600" height="857"></p><p>In the spectrum of the different peach samples, four different regions can be identified according to the NIR bands: 12,500–9400 cm<sup>–1</sup>, 9400–7700 cm<sup>–1</sup>, 7700–5800 cm<sup>–1</sup>, and 5800–3600 cm<sup>–1</sup>. Peach samples contain mainly water (85–95%) in their composition, and therefore characteristic water bands were found from right to left, including bands with different absorbances. In the first region, from 5800 to 3600 cm<sup>–1</sup>, there is a broad absorption band with a maximum at around 5160 cm<sup>–1</sup>, which corresponds to the first combination of asymmetric stretching and bending of the water molecule. Also, in this region, there is another narrow and weaker combination band at 5620 cm<sup>–1</sup>, associated with the bending, asymmetric stretching, and intramolecular modes of the water molecule. In the region between 7700 and 5800 cm<sup>–1</sup>, a broad band is observed at 6880 cm<sup>–1</sup> involving the symmetric and asymmetric stretching modes of the water molecule, known as the first overtone of OH stretching. Between 9400 and 7700 cm<sup>–1</sup>, there is a second weak combination band involving the symmetric stretching, asymmetric stretching, and bending modes of the water molecule. Finally, in the region from 12,500 to 9400 cm<sup>–1</sup>, an absorption band related to the asymmetric and symmetric stretching modes of the water molecule is observed, called the second overtone of OH stretching. <a href="javascript:void(0);">(35)</a> The spectra show that the maximum absorbance value of each band increases as the ripening stage progresses. This correlation suggests that the ripening process in peaches is associated with an increase in water content, which affects the texture, weight, and possibly the flavor of the fruit.</p><h5><strong>3.3. Identification and Quantification of Volatile Compounds Using GC–MS and GC–IMS</strong></h5><p>The volatile fingerprint of the peach samples was established by using GC coupled to MS and IMS detectors. <a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/10.1021/acs.jafc.5c01524#fig2">Figures 2</a> and <a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/10.1021/acs.jafc.5c01524#fig3">3</a> show a topographical map using IMS and a chromatogram obtained by the MS detector for a peach sample, respectively. In both cases, identification of the VOCs was carried out.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/J_Agric_Food_Chem_2025_73_26_16636_16647_Figure_2_Topographic_map_of_a_peach_sample_264e0b037c.jpg" alt="J. Agric. Food Chem. 2025, 73, 26, 16636–16647: Figure 2. Topographic map of a peach sample. The figure shows a topographical map obtained by HS-GC–IMS, indicating the VOCs identified and verified in peach samples." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_J_Agric_Food_Chem_2025_73_26_16636_16647_Figure_2_Topographic_map_of_a_peach_sample_264e0b037c.jpg 214w," sizes="100vw" width="996" height="726"></p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/JAGRIC_3_28c1356481.jpg" alt="J. Agric. Food Chem. 2025, 73, 26, 16636–16647: Figure 3. Chromatogram of a peach sample. The figure shows a chromatogram obtained by HS-GC–MS, indicating the compounds identified and verified in peach samples." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_JAGRIC_3_28c1356481.jpg 212w," sizes="100vw" width="1600" height="1182"></p><p>Untargeted studies were performed by processing the raw data from the HS-GC–MS analysis of the samples using MS-DIAL software under the conditions described in <a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/10.1021/acs.jafc.5c01524#sec2_2_3">Section 2.2.3</a>. A total of 427 features were extracted from the peach samples, taking into account the different varieties and the whole ripening process.</p><p>HS-GC–IMS was used to obtain the topographical maps of all samples. The GC–MS metabolomic MSP spectral library and the GAS IMS library allowed putative identification of some of the features detected.</p><h4><strong>Conclusion</strong></h4><p>The results obtained allow us to conclude that both the quality and the specific variety of the peach can be verified by a single analysis of the volatilome or the NIR spectral fingerprint. However, better results are obtained in both cases when working with the volatile profile, since HS-GC–MS and HS-GC–IMS techniques are more powerful and specific tools. Although HS-GC–MS stands out for its high resolution and sensitivity, its high cost, the need for vacuum conditions, and the large size of the equipment limit its applicability in sectors with limited resources such as many fruit quality control companies. In contrast, the HS-GC–IMS technique offers greater simplicity, accessibility, and cost-effectiveness, as it requires less energy and resources, making it a more efficient and sustainable option. <a href="javascript:void(0);">(40)</a> Furthermore, its ability to provide results comparable to those of HS-GC–MS, as demonstrated in this work, underscores its potential as an ideal alternative for many studies seeking to reduce resource consumption without compromising analytical quality. <a href="javascript:void(0);">(41)</a></p><p>In summary, multiple factors must be considered to determine the best analytical tool for carrying out routine controls aimed at verifying the authenticity of labeling and predicting the optimal stage of ripening in order to prevent food fraud and minimize economic losses. These factors include economic cost, analysis time, complexity of sample preparation, and discrimination capability of the generated models. Although the FT-NIR technique allows for fast and relatively low-cost analysis, its analytical performance is significantly low. In some cases, the classification and validation percentages are close to 70%. HS-GC–MS, on the other hand, has shown very good discrimination capacity (with values above 87%), but it is limited by its high operating cost and greater instrumental complexity. Considering all these aspects, the technique that offers the most balanced approach for implementation in routine controls is HS-GC–IMS, as it combines excellent discrimination capability (with classification and validation percentages above 90% in all cases studied) with moderate analysis times, very simple sample preparation, and not very high operating costs. These features make HS-GC–IMS a particularly suitable tool for practical applications requiring a high degree of reliability, efficiency, and sustainability.</p><p>Although the results obtained were very promising, particularly regarding the volatile profiles analyzed by HS-GC–IMS and HS-GC–MS, the study has some limitations. First, the study focused on two peach varieties grown in a specific geographical region, so the applicability of the developed models to other varieties or geographical origin requires additional validation. Furthermore, while the chromatographic techniques used were successful, they call for specialized equipment, which might restrict their use in some situations. Future research should consider expanding the number of varieties and geographical origins.</p>

Fingerprinting of Peach During the Ripening Process Using an Analytical Platform with Spectrometric and Volatilome-Based Chromatographic Techniques

<p><strong>Our Library never stops expanding. What are the most recent contributions to LabRulezGCMS Library in the week of 1st September 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 poster by <strong>Agilent Technologies / ASMS </strong>and application notes by <strong>EST Analytical</strong> and <strong>Shimadzu!</strong></p><h3><strong>1. Agilent Technologies / ASMS: Analysis of Phthalates Using GC/MS With Hydrogen Carrier Gas: The Importance of Reducing Interferences and Contamination&nbsp;</strong></h3><ul><li>Poster</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/ps_5977c_phthalates_hydrogen_gas_asms_2025_mp_359_en_agilent_d51f599179.pdf"><strong>Full PDF for download</strong></a></li></ul><p>Due to the price of helium (He), many laboratories are looking for alternative carrier gases for their gas chromatography/mass spectrometry (GC/MS) methods. This work describes the evaluation of a single quadrupole GC/MS method for the analysis of 19 phthalates using hydrogen carrier gas and an EI source 1 . The method provides excellent peak shape, resolution, sensitivity, and a 13 min run time. Calibration curves were linear for 16 of the phthalates, with the remaining 3 alkoxy phthalates requiring a quadratic fit. Except for DINP and DIDP (mixtures of isomers), all compounds could be quantitated at low pg levels. Specific attention to the consumables used and their preparation before use is discussed and is important for reaching the lowest calibration levels.</p><h4><strong>Experimental</strong></h4><ul><li><strong>GC: </strong><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=10&amp;search=8890+gc"><strong>Agilent 8890 GC</strong></a> with <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=10&amp;search=7693A"><strong>Agilent 7693A automatic liquid sampler</strong></a> and tray</li><li><strong>Column: </strong>Agilent HP-5MS UI 20 m x 0.18 mm id x 0.18 µm (p/n 19091S-577UI)</li><li><strong>MSD: </strong><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=10&amp;search=5977C+GC%2FMSD"><strong>Agilent 5977C Inert Plus GC/MSD</strong></a></li></ul><h4><strong>Conclusions</strong></h4><ul><li>The Agilent 5977C GC/MSD and 8890 GC, when used with the method described here, provide excellent peak shape, resolution, sensitivity, and a 13 min run time..&nbsp;</li><li>The combination of hydrogen carrier and the Agilent J&amp;W HP-5ms 180 µm diameter column allowed for reduced analysis time relative to helium and a 250 µm diameter column .&nbsp;</li><li>Calibration curves were linear for 14 of the phthalates from 1 to 1,000 pg. DMEP and DBEP required quadratic curve fits, and DMEP and DEHP were calibrated from 2.5 to 1,000 pg. DINP and DIDP were calibrated from 50 to 20,000 pg with a linear fit.&nbsp;</li><li>Specific attention to the consumables used and their preparation before use is important for reaching the lowest calibration levels.</li></ul><h3><strong>2. EST Analytical: The Determination of Flavors in E-Liquids Using Purge and Trap Concentration</strong></h3><ul><li>Application note</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/Purge_and_Trap_E_Liquid_Compound_Sampling_Using_Purge_and_Trap_5c709b52f0.pdf"><strong>Full PDF for download</strong></a></li></ul><p>E-liquid can be composed of propylene glycol or vegetable glycerin alone or can be a combination of the two. Propylene glycol is less viscous and carries better flavor. It also acts as a preservative. However, it does produce less vapor and some people are allergic to it. Vegetable glycerin, on the other hand, is much denser, is super hypoallergenic and produces more vapor. The drawback to the vegetable glycerin is that it is not a preservative, so the vape liquid will not last as long. Both glycerin and propylene glycol readily dissolve in water, so preparing the samples to test by purge and trap was relatively easy. Conversely, as the E-liquid emitted a strong odor of the added flavors, only a small amount of the solution could be used for analysis. The volatile flavor components of the vape liquid were examined by dissolving the solution in water and sampling the water using purge and trap.</p><h4><strong>Experimental</strong></h4><p>The <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/2160"><strong>Evolution purge and trap concentrator </strong></a>was configured with a Vocarb 3000 trap. The trap was conditioned at 260ºC for one hour. The <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/2159"><strong>Centurion WS syringe autosampler</strong></a> was set in water mode in order to run 5 ml samples. Next, samples were prepared using 10ul of vape solution dissolved in 100mls of de-ionized water. The parameters for the autosampler/purge and trap concentrator and the Gas Chromatograph/Mass Spectrometer (GC/MS) are outlined in Tables 1 and 2.</p><h4><strong>Conclusions</strong></h4><p>Since vape solution readily dissolves into water, purge and trap sampling proved to be an excellent technique for the determination of the volatile compounds in the E-liquids. Purge and trap sampling is an exhaustive sampling technique, so the results were very reproducible and provided the sensitivity to determine the lower level compounds in the solution. Furthermore, it was found that nicotine addition to the solution has an effect some of the compounds in the solution. So, the taste of the vape liquid is affected by the amount nicotine in the mix.</p><h3><strong>3. Shimadzu: Determination of Nitrobenzene Compounds in Nifedipine by GCMS&nbsp;</strong></h3><ul><li>Application note</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/an_03_gcms_589_en_23eda751e7.pdf"><strong>Full PDF for download</strong></a></li></ul><h4><strong>User Benefits</strong></h4><ul><li>The direct dissolution protocol without pre-treatment, significantly enhancing analytical efficiency.</li><li>The specificity of the method is ensured by monitoring the characteristic ions of nitrobenzene compounds in selected ion monitoring (SIM) mode, which provides robust resistance to interferences.</li></ul><p>Nifedipine, a dihydropyridine calcium channel blocker with vasodilatory properties, is primarily indicated for the clinical management of hypertension and angina pectoris. Its synthetic route commences with 2-nitrotoluene as the starting material. Notably, the intermediate 2-nitrobenzyl alcohol, the byproduct 2- nitrobenzyl bromide, the reaction product 2-nitrobenzaldehyde, and potential impurities (3-nitrobenzaldehyde and 4- nitrobenzaldehyde) all contain nitrobenzene moieties, rendering them candidatesfor monitoring as potential genotoxic impurities. Previous studies have demonstrated that 2-nitrobenzaldehyde and 4-nitrobenzaldehyde exhibit mutagenicity in the Ames test, while 2-nitrotoluene has shown carcinogenicity in animal experiments. In accordance with the toxicological concern threshold (TTC) control approach specified in ICH M7, a threshold of 1.5 μg/day is recommended for genotoxic impurities in pharmaceuticals intended for lifelong administration. In this study, a method for the determination of six genotoxic impurities in nifedipine was developed using a <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=1&amp;search=GCMS-QP2050"><strong>Shimadzu GCMSQP2050</strong></a> gas chromatography mass spectrometry. This method features simplified sample preparation, high sensitivity, and favorable repeatability, thereby enabling effective monitoring of the six nitrobenzene compounds as genotoxic impurities in nifedipine pharmaceutical.</p><h4><strong>Analytical Conditions</strong></h4><p>The analytical conditions are shown in Table1. <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=1&amp;search=GCMS-QP2050"><strong>GCMS-QP2050</strong></a> system was used for this Application News.</p><h4><strong>Conclusion&nbsp;</strong></h4><p>A GC-MS method was established for the quantification of six nitrobenzene genotoxic impurities in nifedipine pharmaceuticals using a Shimadzu GCMS-QP2050 system. The calibration curves showed excellent linearity within the concentration range of 20-200 μg/L, with correlation coefficients (R&gt;0.999). Precision was evaluated through six replicate injections of the 50 μg/L standard solution, and the relative standard deviations (RSDs) of peak areas for all analytes were less than 4%. Spike recovery experiments were performed at three concentration levels (0.005, 0.01, and 0.032 μg/g) in actual matrices, resulting in recovery rates ranging from 95.85% to 117.64%. This method is characterized by simplified sample preparation, high sensitivity (IDLs of 0.263-0.496 μg/L), and good repeatability. Overall, it provides a validated analytical strategy for quality control monitoring of the target genotoxic impurities.</p>

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