<p><strong>Our Library never stops expanding. What are the most recent contributions to LabRulezGCMS Library in the week of 15th 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 posters by <strong>Agilent Technologies / ASMS, Shimadzu / ASMS </strong>and application note by <strong>EST Analytical!</strong></p><h3><strong>1. Agilent Technologies / ASMS: Beyond Aligners: Unmasking Hidden Extractables and Leachables in Orthodontic Devices</strong></h3><ul><li>Poster</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/ps_7250_extractables_leachables_asms_2025_tp_318_en_ucsf_3e88cfbf5c.pdf"><strong>Full PDF for download</strong></a></li></ul><p>Increasingly popular in orthodontics, clear aligners promised to users’ improved comfort, compliance and flexibility. It also came with prolonged intraoral exposure. The literature on the potential for leaching components of the polymer used to manufacture the invisible aligners is sparse. Despite the benefits, user submitted cases in the FDA retrospective analysis report several adverse effect ranging from swelling, hives, itchiness and even difficulty breathing1 . Previous works examined the potential of leaching in retainers but used conditions far from the in-vivo setting2 . We used samples closest to user conditions and harnessed the power of Gas Chromatography High Resolution Mass Spectrometry (GC-HRMS) and the power of curated and annotated libraries to find candidate compounds that could be at the origin of the reported adverse effects. We also used multivariate statistics to establish relationships between the compounds and metadata.</p><h4><strong>Experimental</strong></h4><h5><strong>Sample Analysis&nbsp;</strong></h5><p>Samples were analyzed using the <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?manufacturerItems=1&amp;search=7250"><strong>Agilent 7250 accurate mass GC-qTOF</strong></a> equipped with the <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?manufacturerItems=1&amp;search=8890+GC"><strong>8890 GC</strong></a> and a DB-5MS UI column (30m x 0.25 x 0.25). The inlet temperature was 280°C and the transfer line temperature was 325°C. The oven program was as follows: 50°C for 1 min, ramp at 25°C to 170°C, hold for 1 min; then ramp at 15°C to 300°C, hold for 10 min; then ramp at 20 °C to 325°C and hold for 5 min. The solvent delay was 4 min. The data were acquired in electron ionization (EI) mode using mass range 45 to 1000 m/z. The source temperature was 230°C, and the emission current was 5 µA. A mix of alkanes was run along with the samples and blanks and an Extractables and Leachables (E&amp;L) standard mixture was run as a quality check.&nbsp;</p><h5><strong>Data Analysis&nbsp;</strong></h5><p>Retention indices were used in consolidating library matches in both the Agilent HRMS E&amp;L library and the NIST23 library. Data analysis was conducted on Unknown Analysis software from Agilent that performs compound annotation based on library matching and retention index. All compounds were individually reviewed based on ExactMass, retention index delta and library match factor (Figure 2). Canonical Correlation Analysis was performed using the FactoMineR package in R.</p><h4><strong>Conclusions</strong></h4><p>The aligners used in the current study were approved in the late 90s when E&amp;Ls methods were not as prominent or sensitive as they are today. This study stands out with:&nbsp;</p><ul><li>The first report of numerous E&amp;L compounds with known potential adverse effects in a population of clear aligner users&nbsp;</li><li>Providing an insight of the relationships between E&amp;Ls and user’s metadata such as age, DWT and TSS&nbsp;</li><li>Providing the necessary libraries to find parent compounds and their potential metabolites</li></ul><h3><strong>2. EST Analytical: Optimization of 1,4-Dioxane and Ethanol Detection Using USEPA Method 8260</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_1_4_Dioxane_and_Ethanol_by_8260_App_Note_b669c79f53.pdf"><strong>Full PDF for download</strong></a></li></ul><p>During the manufacture of pharmaceuticals, 1, 4-Dioxane is used as a cleansing agent. It is also a byproduct of plastic manufacturing. The most likely exposure to 1, 4-Dioxane is at an industrial site. However, if any 1, 4-Dioxane is released into the environment during manufacturing there is a potential for it to migrate into ground water. The fact that 1, 4-Dioxane is so miscible in water makes degradation of the chemical challenging. Ethanol, on the other hand, has been a popular gasoline additive. Since it burns more quickly and completely than gasoline, emissions from car exhaust are decreased. The downside of this is underground storage tank leakage and fuel spills cause ground water and drinking water to be contaminated with both the fuel and the ethanol additive. Since ethanol is also very miscible in water, the detection of ethanol contamination in water can be difficult.&nbsp;</p><p>There have been several innovations that help overcome the obstacles of detecting 1, 4-Dioxane and Ethanol. The first one is the SIM mode of the mass spectrometer. This mode allows better detection of hard to extract compounds. Furthermore, mass spectrometers are now equipped to run SIM/Scan, this not only helps detect more difficult compounds, but also enables the detection of an extensive list of USEPA Method 8260 compounds without having to run the samples twice. Advancements in purge and trap sampling have also facilitated better detection of these compounds. Most effective in this has been the ability to heat the samples. However, there are drawbacks to better detection. The most problematic of these is the tendency of 1, 4-Dioxane and Ethanol to “stick” to the glass ware. This susceptibility has caused many headaches in environmental labs.&nbsp;</p><p>This application note will investigate seven variations of purge and trap sampling. The data will then be evaluated in order to recommend the optimum purge and trap sampling parameters for your lab.</p><h4><strong>Experimental</strong></h4><p>The sampling system used for this study was the <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/2160"><strong>EST Analytical Evolution concentrator</strong></a> affixed with a Vocarb 3000 trap. The <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/2159"><strong>Centurion WS autosampler</strong></a> equipped with the syringe option was employed as the autosampler. The separation and analysis were performed by an <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?manufacturerItems=1&amp;search=7890A"><strong>Agilent 7890A Gas Chromatograph (GC)</strong></a> and <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?manufacturerItems=1&amp;search=5975C"><strong>5975C inert XL Mass Spectrometer (MS)</strong></a>. The GC was configured with a <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?manufacturerItems=9&amp;search=Rxi-624+Sil+MS"><strong>Restek Rxi-624 Sil MS</strong></a> 30m x 0.25mm x 1.4µm column. The purge and trap parameters used for this study are listed in Tables 1 and 2 while Table 3 shows the GC/MS parameters.</p><h4><strong>Conclusions</strong></h4><p>All seven purge and trap parameter iterations passed the USEPA Method 8260 requirements for linearity and method detection limits. The problem with some of the experimental parameters was found in the carryover and precision and accuracy studies. The carryover using the traditional sparge vessel showed a large amount of carryover for the Ethanol and 1, 4-Dioxane. Since the carryover was so high, the precision and accuracy data suffered. The Fritless/Bulbless sparge vessel, on the other hand, displayed much lower carryover for the Ethanol and 1, 4-Dioxane especially when the patented sparge bake was not used. However, the 1, 2, 4-Trichlorobenzene, Naphthalene and 1, 2, 3-Trichlorobenzene carryover after the 50ppb standard was above the lower limit of the curve. Thus, the sparge bake would be recommended in order to limit the carryover of the heavier compounds. The optimum purge and trap parameters proved to be the patented water extraction technique. This technique provided linearity and method detection limits that met the USEPA Method 8260 requirements, while providing excellent precision and accuracy data. During water extraction, the sample is transferred to an empty 40ml vial and then purged in the soil station of the Centurion. The “fresh” vial provides a clean sparge vessel for every sample thus limiting carryover for both the Ethanol and 1, 4-Dioxane and for the heavy compounds. This lack of carryover aided in providing optimum precision and accuracy and carryover results and would be the recommended method for examining these troublesome compounds.</p><h3><strong>3. Shimadzu / ASMS: Quantitation of Acetaldehyde, Ethylene Oxide, 2-Chloroethanol, Ethylene Glycol, 1,4-Dioxane &amp; Diethylene Glycol in PEG 3350 by using dynamic headspace GC-MS/MS</strong></h3><ul><li>Poster</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/ASMS_2025_TP_301_ad1ab4ac3e.pdf"><strong>Full PDF for download</strong></a></li></ul><p>Polyethylene glycol 3350 (PEG 3350) is used to treat occasional constipation and it is in a class of medications called osmotic laxatives. PEG 3350 is an addition polymer of ethylene oxide and water with formula H(OCH2CH2)n OH, in which n represents the average number of oxyethylene groups. The average molecular weight of PEG 3350 is 3015–3685 g/mol (Da). Acetaldehyde, Ethylene Oxide (EtO), 2-Chloroethanol (2-CE), Ethylene Glycol (EG), 1,4- Dioxane and Diethylene Glycol (DEG) are the probable impurities of PEG 3350. All these above impurities are highly toxic &amp; hazardous substances.&nbsp;</p><p>As per the USP monograph, different chromatography techniques and sample preparation methods are used to quantify above mentioned impurities. This study reports a single sensitive and reliable analytical method for quantitation of all above impurities by using dynamic headspace (Trap) coupled with GC-MS/MS system. Limit of impurities and detail method of analysis are shown in table 1.</p><p>This study reports highly sensitive single method for the simultaneous quantification of multiple probable impurities of PEG 3350 by using dynamic headspace (Trap) coupled with triple quadrupole gas chromatography (GC-MS/MS) system.&nbsp;</p><h4><strong>Materials and methods&nbsp;</strong></h4><p>For this study, individual impurity reference standards were procured from Sigma Aldrich, whereas PEG 3350 powder sample was procured from local medical store. 10% of PEG 3350 powder sample solution (as such sample solution) and respective levels of matrixmatched calibration standard solutions were prepared in acetonitrile. Standard addition method was used to quantify impurities in the PEG 3350 sample. This method was part validated with respect to (w.r.t) precision, linearity/accuracy and sample analysis. <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?manufacturerItems=3&amp;search=GCMS-TQ8050+NX"><strong>GCMS-TQ8050 NX</strong></a> equipped with headspace sampler <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?manufacturerItems=3&amp;search=HS-20+NX"><strong>HS-20 NX </strong></a>(Trap) (Figure 1), manufactured by Shimadzu Corporation Japan, was used to quantify impurities in the PEG 3350 sample</p><h4><strong>Conclusion</strong></h4><ul><li>Trace level quantification of Acetaldehyde, EtO, 2-CE, 1,4-Dioxane, EG and DEG in PEG 3350 sample was successfully performed by using Shimadzu GCMS-TQ8050 NX with HS-20 NX (Trap) dynamic headspace sampler.</li><li>Dynamic headspace mode outperforms the current regulatory limits, delivering multifold times more sensitivity compared to other injection techniques.</li><li>Shimadzu GCMS-TQ8050 NX features a new highly efficient detector and superior noise reduction technology that enhance sensitivity and enables quantitation of impurities even at trace levels.</li></ul>

News from LabRulezGCMS Library - Week 38, 2025

<p><strong>Our Library never stops expanding. What are the most recent contributions to LabRulezGCMS Library in the week of 22nd 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 application notes by <strong>Agilent Technologies, EST Analytical, Shimadzu </strong>and <strong>Thermo Fisher Scientific!</strong></p><h3><strong>1. Agilent Technologies: A Chemometric Approach for Ambient Air Monitoring Using Thermal Desorption GC/MS</strong></h3><ul><li>Application note</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/an_voc_8890_chemometric_ambient_air_monitoring_5994_8451en_agilent_fef7d171bb.pdf"><strong>Full PDF for download</strong></a></li></ul><p>Monitoring VOCs is crucial for assessing air quality in industrial and urban settings. These compounds, which include propene, hexachlorobutadiene, and naphthalene, vary in volatility and encompass both polar and nonpolar chemicals. Recognizing the importance of standardized monitoring, the Bureau of Indian Standards (BIS) has developed specific methodologies for these compounds under the IS 5182 series.&nbsp;</p><p>IS 5182-27 focuses on the measurement of vapor-phase organic chemicals such as vinyl chloride and nC22 hydrocarbons in air and gaseous emissions. This method employs diffusive (passive) sampling onto sorbent tubes or cartridges, followed by TD (see Figure 1) and capillary GC analysis. The passive sampling approach offers advantages in terms of ease of deployment and cost-effectiveness, making it suitable for widespread monitoring applications.</p><p>To reveal relevant patterns and sources of variation in these large environmental datasets according to the IS-5182 guidance, this application note proposes chemometric analysis using the <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=6&amp;search=TD100-xr"><strong>Markes TD100-xr automated thermal desorber</strong></a> (Figure 2) and the <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=10&amp;search=8890+gc"><strong>Agilent 8890 GC system</strong></a> with <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=10&amp;search=5977c"><strong>5977C GC/MSD</strong></a> (Figure 3). Chemometrics is a discipline that uses mathematics, statistics, and formal logic to design or select optimal experimental procedures. Chemometric techniques commonly used for clustering are the hierarchical agglomerative cluster analysis and PCA with factor analysis.</p><h4><strong>Conclusion&nbsp;</strong></h4><p>This application note highlights the comparison of different air sampling strategies and shows their effect on qualitative and quantitative analysis of VOCs. Active (pumped) sampling helped with faster analysis, which is required for controlled and sensitive real-time monitoring of ambient air. Chromatograms of air sampled at various locations showed the presence of VOCs such as benzene, toluene, ethyl benzene, and xylenes. Many common and unique compounds were found at each location. The intensity of these compounds showed variations at different locations. Fewer compounds with lower intensities were observed in air samples from a residential area, whereas more compounds with higher intensities were observed in air samples from a traffic area.&nbsp;</p><p>Passive sampling was a comparatively cost‑effective and long-term approach and provided consistent replicate results. The chromatographic overlays of different sampling times indicated an increasing trend in peak intensities with respect to time. There was a considerable rise in peak intensities for the 1-week sampling period, as compared to 24-hour sampling. There was a slight rise in peak intensities for the 2-week sampling period, as compared to 1-week sampling. The PCA plot suggested the peak distribution obtained in each dataset. One-week sampling results showed consistent replicate results. Use of the chemometrics software Agilent Mass Profiler Professional added value by providing data visualization for interpretation.</p><h3><strong>2. EST Analytical: USEPA 524.2 Method Validation Using the Evolution Purge and Trap Concentrator and the Centurion WS Autosampler</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_524_2_Application_Note_2d327854f2.pdf"><strong>Full PDF for download</strong></a></li></ul><p>USEPA Method 524.2 calls for purge and trap sampling coupled with a Gas Chromatograph (GC) and Mass Spectrometer (MS) for separation and analysis. It has an extensive list of compounds and requires lower detection limits due to its use in drinking water testing. A 20% relative standard deviation for compound response factors is required across the calibration curve while the calibration check standard analytes have to be within 30% of the expected concentration.&nbsp;</p><p>Currently, this method calls for a 5mL or 25mL purge volume and a four minute desorb time. These method requirements can pose a challenge for the analyst due to the amount of moisture that is created. The negative effects of the increased water vapor include instability of the chromatography, band eluting and poor peak shape to name a few. A side effect of this instability is sample re-runs and lost laboratory productivity. In addition, a common practice for mitigating moisture is increasing the GC inlet split rate. This poses yet another difficulty as the increased split rate can result in reduced sensitivity. EST Analytical’s eight port valve in the Evolution purge and trap concentrator aids in limiting the water exposure because the water management of the system is not part of the desorb pathway. This feature also enables laboratories to use a smaller split ratio at the GC inlet thus increasing sensitivity.</p><h4><strong>Experimental</strong></h4><p>The sampling system used for this study was the<a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/2160"><strong> EST Analytical Evolution purge and trap concentrator </strong></a>and the <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/2159"><strong>Centurion WS autosampler</strong></a>. The concentrator was affixed with a Vocarb 3000 trap and connected to an <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?manufacturerItems=1&amp;search=7890A"><strong>Agilent 7890A GC</strong></a> and <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?manufacturerItems=1&amp;search=5975C"><strong>5975C inert XL MS</strong></a>. The GC was configured with a <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?manufacturerItems=9&amp;search=Rxi-624+Sil+MS"><strong>Restek Rxi-624 Sil</strong></a> MS 30m x 0.25mm x 1.4µm column. Sampling parameters are listed in Table 1 while Table 2 enumerates the GC/MS parameters.</p><h4><strong>Conclusions</strong></h4><p>This study demonstrated the effectiveness of the Evolution/Centurion purge and trap sampling system. The results passed all of the USEPA Method 524.2 criteria for both linearity and detection limits. Since the Evolution bypasses the water management trap during the four minute desorb process, the amount of water effecting the experiments was limited. Furthermore, the forty to one split ratio at the GC inlet provided excellent detection limits as the system was more sensitive to the low level standard requirements of the method. The lower split rate has an added benefit of reducing laboratory helium consumption when setting it against other system’s higher split ratios. Finally, the precision and percent recovery results showed the reliability of the system in producing accurate experimental findings.</p><h3><strong>3. Shimadzu: Dual-Column Analysis of Blood AlcoholContent (BAC) Using Nitrogen Carrier Gas with </strong><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=1&amp;search=Brevis+GC-2050"><strong>Brevis GC-2050</strong></a></h3><ul><li>Application note</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/an_01_00899_en_af0d9bafe7.pdf"><strong>Full PDF for download</strong></a></li></ul><p>Analysis of blood alcohol content (BAC) and other volatile organic compounds (VOCs) is essential for law enforcement agencies to determine alcohol intoxication and its role in traffic accidents, assaults, and injuries, as well as to identify the causes of certain criminal behaviors, poisonings, and so on.&nbsp;</p><p>Typically, this analysis is performed by a gas chromatograph (GC) that is combined with a headspace sampler (HS) and a flame ionization detector (FID). Since accurate results are essential with BAC analysis, 2 columns can be used with different separation characteristics so that cross-checking can be performed. By using an integrated HS-GC system equipped with 2 FIDs connecting to a dual-column configuration, crosschecking can be performed in a single analysis. In this system, the columns are directly connected to the transfer line using a 2-hole ferrule, which minimizes sample losses due to adsorption.&nbsp;</p><p>In addition to the high-end <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=1&amp;search=Nexis+GC-2030"><strong>Nexis GC-2030</strong></a>, Shimadzu also offers the <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=1&amp;search=Brevis+GC-2050"><strong>Brevis GC-2050</strong></a> as a compact gas chromatography solution, and in this Application News, it is used with an <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=1&amp;search=HS-20+NX+headspace+sampler"><strong>HS-20 NX headspace sampler </strong></a>(Fig. 1) to perform BAC analysis. Hydrogen was used as the carrier gas in a similar experiment in Application News 01-00570, but in this experiment, nitrogen was used because it is a cheaper alternative carrier gas. Nitrogen generally has an adverse effect on separation, so this experiment also investigated the conditions for separation for 10 types of blood VOCs.</p><h4><strong>Separation of 10 Blood VOCs&nbsp;</strong></h4><p>A solution of 10 VOCs spiked with blood (0.1 mg/mL) was analyzed to determine the separation of methanol, acetaldehyde, ethanol, isopropyl alcohol, acetonitrile, acetone, tert-butanol, 1-propanol, methyl ethyl ketone, and ethyl acetate. The resulting chromatogram is shown in Fig. 6. All peaks were detected within 6.0 minutes in the BAC PLUS1 column and within 3.5 minutes in the BAC PLUS2 column, indicating good separation. The elution sequence of the 10 blood VOCs differed significantly between the columns, which enhanced the system’s qualitative capability. Table 4 shows the retention time of each compound and the repeatability (n=5) of the peak area ratio for the tert-butanol internal standard.</p><h4><strong>Conclusion&nbsp;</strong></h4><p>This experiment involved dual-column analysis of blood alcohol content (BAC) by the compact Brevis GC-2050 and the HS-20 NX. Dual-column configuration enables cross-checking in a single analysis. In addition, nitrogen was used as the carrier gas instead of helium. While hydrogen enables high-speed analysis, it also requires careful handling, so from the perspective of safety, installation of various optional tools such as hydrogen sensor and stop valve have been recommended. Nitrogen gas is relatively inexpensive and easy to handle, and this experiment demonstrated that it also provides reliable results while maintaining good separation.</p><h3><strong>4. Thermo Fisher Scientific: Routine analysis of 7N high purity gallium phosphide by Glow Discharge Mass Spectrometry</strong></h3><ul><li>Application note</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/an_003578_ioms_gd_ms_element_gd_plus_gallium_an003578_em_en_1666255eb4.pdf"><strong>Full PDF for download</strong></a></li></ul><p>Gallium phosphide (GaP) is a semiconductor material used in electronic and optoelectronic devices, including light-emitting Diodes (LEDs), solar cells as well as high-frequency and high-power electronics<sup>1-5</sup>. GaP wafers offer several advances over traditional silicon wafers, including high efficiency, high-speed operation, and highpower handling capabilities<sup>4-5</sup>.&nbsp;</p><p>This application note describes the direct analysis of impurities in high purity gallium phosphide with sub-ppb detection limits using the Thermo Scientific <a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/products/1690"><strong>Element GD PLUS GD Mass Spectrometer</strong></a>.&nbsp;</p><h4><strong>Experiment&nbsp;</strong></h4><p>The flat samples are analyzed directly, with no digestion required. Instrumental conditions for the analysis with the Element GD PLUS GD-MS are shown in Table 1. Potential sample surface contaminations were removed by short presputtering within the instrument.&nbsp;</p><h4><strong>Method development&nbsp;</strong></h4><p>The developed method ensures a reliable separation of interferences from the analyte ions. The interferences PO, POH and GaGa could potentially lead to falsely high Ti, Ba and Ce results. The formation of these interferences is low in the fast-flow source of the Element GD PLUS GD-MS: 69Ga69Ga/69Ga ≈ 1 ppm and ( 31P16O1 H + 31P17O)/31P ≈ 10 ppm. They can easily be resolved at Medium Mass Resolution (R = M / Δm = 4000). This is visualized in the mass scans shown in Figures 1 and 2 with much wider mass windows than later being used for quantification. Therefore, the Medium Mass Resolution of the Element GD PLUS GD-MS enables interference free measurements of Ti, Ba and Ce in GaP matrix.</p><h4><strong>Conclusions&nbsp;</strong></h4><p>Trace contaminations in 7N high purity gallium phosphide can be determined reliably and routinely with the Element GD PLUS GD-MS without prior digestion.&nbsp;</p><p>While most analytes like Ti, Ba and La are resolved from interferences in medium mass resolution (R = 4000), high mass resolution (R = 10000) is required for Ag because of the GaAr interference. Sub-ppb detection limits, even for elements like Sb and Ge, are achieved by neglectable formation of triatomic interferences and reduced abundance sensitivity. That is enabled by the fast-flow source design and the reverse Nier-Johnson geometry.</p><p>Semiquantitative quantification of element concentrations can be performed without standard reference materials using the standard RSF factor approach. The high sensitivity of the instrument, the reliable separation of interferences in medium and high mass resolution, the outstanding peak stability, the low formation of interferences and the low abundance sensitivity enable limits of detection of 0.05 to 1 ppb for most elements.&nbsp;</p><p>The sum of all impurities in the GaP sample was below 50 ppb, implying that a purity of 7N GaP can be assessed with the instrument.</p>

News from LabRulezGCMS Library - Week 39, 2025

<p><strong>Our Library never stops expanding. What are the most recent contributions to LabRulezGCMS Library in the week of 6th October 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 / AOAC, </strong>application notes by<strong> EST Analytical </strong>and<strong> Shimadzu </strong>and brochure by <strong>Thermo Fisher Scientific!</strong></p><h3><strong>1. Agilent Technologies / AOAC: Method Translation for the Analysis of Vanilla Extracts Using a Compact, Single Channel GC-FID and Carrier Gas Switching Module</strong></h3><ul><li>Poster</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/ps_vanilla_single_channel_gcfid_carrier_gas_aoac_2025_w020_en_agilent_17c7d568c9.pdf"><strong>Full PDF for download</strong></a></li></ul><p>Vanilla is a flavor variety that has been heavily impacted by changes in consumer habits as well as by supply and demand of vanilla beans used to produce high-quality vanilla extracts. Unfortunately, these market conditions, increase the likelihood of adulteration in vanilla extracts by use of aroma chemicals that are not naturally occurring. Common adulterants are coumarin (C), ethyl vanillin (EV), eugenol (E), and guaiacol (G).2,3 Adulteration impacts the standard of identity for vanilla extracts established by the U.S. FDA; therefore, flavor companies rely on QC labs to implement reliable and sensitive analysis techniques for screening incoming raw ingredients against expected purity standards before the ingredient can enter a flavor formula on the manufacturing floor. Screening is typically executed with gas chromatography (GC)- based methods adapted from those used in a R&amp;D lab. However, differences in column length, diameter, and phase can make it seem challenging to harmonize GC methods across the R&amp;D and QC functions within a company due to the different analysis objectives of the respective laboratories.&nbsp;</p><h4><strong>Experimental Goals</strong></h4><ul><li>Demonstrate the ease of the Agilent Method Translator in harmonizing GC methods for multiple columns and gases&nbsp;</li><li>Establish method precision, linearity, and resolution on standards of vanilla-like adulterants using the translated methods&nbsp;</li><li>Successfully showcase the method translation using store-bought extracts to verify the integrity of the fastest GC method on samples containing matrix&nbsp;</li><li>Screen for and quantify any vanilla adulterants in the samples of vanilla extracts with the goal of detecting no adulterants using the fastest GC method.</li></ul><h4><strong>Experimental&nbsp;</strong></h4><ul><li><strong>GC System:</strong> <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=10&amp;search=8850+GC"><strong>Agilent 8850 GC</strong></a> with <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=10&amp;search=7693A+Automatic+Liquid+Sampler"><strong>7693A Automatic Liquid Sampler</strong></a></li></ul><h4><strong>Conclusions</strong></h4><h5><strong>Method Translation</strong></h5><ul><li>The method translator tool provided an easy conversion of a 50-minute-long method to one that is &lt; 5 minutes resulting in a speed gain of 10-fold and 14-fold, for He and H2 carrier gases, respectively (Figures 2 and 3)&nbsp;</li><li>Resolution of analytes were &gt;4 on the 60 m and &gt;3.5 on the 10 m DB-1 columns (Table 2)</li><li>Precision was &lt;1.85% RSD and &lt;2.5% RSD for He and H2 carrier, respectively (Table 3)</li><li>Linearity was demonstrated from 10 ppm to 100,000 ppm for He and H2 carrier with R2 ranging from 0.9997 to 1.0000&nbsp;</li></ul><h5><strong>Carrier Gas Switching</strong></h5><ul><li>He and H2 carrier gases were alternated line by line in a sequence table for increased analytical efficiency and higher throughput while demonstrating the flexibility the helium conservation module provides its users while also eliminating manual changes to plumbed gases at the GC EPC Module.</li></ul><h3><strong>2. EST Analytical: Optimizing 8260 Sample Throughput - Solutions for the Determination of Bromomethane by Purge and Trap</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_Solutions_for_the_Determination_and_Stability_of_Bromomethane_by_P_and_T_App_Note_Rev_2_177c75d029.pdf"><strong>Full PDF for download</strong></a></li></ul><p>The United States Environmental Protection Agency’s (USEPA) Method 8260 has an extensive list of compounds of interest. In order to purge and trap these analytes, there needs to be an analytical trap able to trap these compounds and desorb them to the Gas Chromatograph/Mass Spectrometer (GC/MS) both accurately and efficiently. Due to the broad range of compounds on the Method 8260 list, there are many issues to take into account. Purge efficiency, molecular weight, volatility, and water are among the most problematic issues. The purge and trap concentrator and analytical trap must be able to account for all of these concerns.&nbsp;</p><p>The most commonly used analytical trap is the Vocarb® 3000 due to its ability to trap and desorb the extensive analyte list both effectively and correctly. However, the Vocarb® 3000 trap is not without its drawbacks. One of which is Bromomethane degradation in the trap over time. This application will examine the Vocarb® 3000 and a custom trap along with the optimum trap temperature parameters for the stability of Bromomethane.&nbsp;</p><h4><strong>Experimental</strong></h4><p>The purge and trap concentrator used for this study was the <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/2160"><strong>EST Analytical Evolution</strong></a>. The <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/2159"><strong>Centurion Water and Soil autosampler</strong></a> equipped with the syringe option was employed as the autosampler. Separation and analysis of the volatile compounds was performed by the <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?manufacturerItems=1&amp;search=7890A"><strong>Agilent 7890A Gas Chromatograph (GC) </strong></a>and <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=10&amp;search=5977B"><strong>5977B Mass Spectrometer</strong></a> (MS). The GC was configured with a <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?manufacturerItems=9&amp;search=Rxi-624+Sil+MS"><strong>Restek Rxi624 Sil MS</strong></a> 30m x 0.25mm x 1.4µm column. The purge and trap parameters and analytical traps used for this study are listed in Tables 1 and 2 while Table 3 details the GC/MS parameters.</p><h4><strong>Conclusions</strong></h4><p>Initially, all of the traps and heating parameters used in the EST Analytical Evolution met USEPA method 8260 requirements and could be used in the laboratory. However, the custom trap and the higher temperature desorb and bake showed a lower response when compared to using a lower temperature desorb and bake. Furthermore, over time, the custom trap and higher temperature desorb and bake displayed lower recoveries of Bromomethane which could in turn affect the continuing calibration standards. The Vocarb® 3000 trap with the lower temperature desorb and bake proved to be the optimum method for sampling USEPA Method 8260 compounds. The technique met all of the method requirements and exhibited the best response and stability not only for Bromomethane but also for the rest of the extensive compound list.</p><h3><strong>3. Shimadzu: Quantitative Analysis of Furan and Alkylfurans in Processed Food Using Headspace GC-MS</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_00906_en_878a49b98e.pdf"><strong>Full PDF for download</strong></a></li></ul><p>Furan and alkylfurans are aromatic compounds with a fivemembered ring structure. Furan and some alkylfurans, such as 2-methylfuran, 3-methylfuran, and 2,5-methylfuran (furan with a hydrocarbon chain attached), are found in processed food. They are generated through a variety of pathways during heat treatment of the food. Some countries have studied these compounds and concluded they are a health concern. 1) At present, no country has set permissible levels for furan or alkylfurans in food. But since they are harmful substances that are generated unintentionally during the processing of food, analyzing them is becoming increasingly important. In this Application News, the levels of furan and alkylfurans in commercially available processed food were measured.</p><h4><strong>Equipment&nbsp;</strong></h4><p>The <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=1&amp;search=GCMS-QP2050"><strong>GCMS-QP2050</strong></a> gas chromatograph mass spectrometer has a compact design for a smaller installation footprint. When combined with the <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=1&amp;search=HS-20+NX"><strong>HS-20 NX headspace sampler</strong></a>, the GCMSQP2050 can simply and accurately measure furan and alkylfuran levels in processed food. The DuraEase ion source, which is specifically designed for durability and ease of maintenance, also providesreduced maintenance requirements.</p><h4><strong>Conclusion&nbsp;</strong></h4><p>In this Application News, headspace GC-MS analysis was used to measure levels of furan and alkylfurans in processed food. Analysis of standard samples produced good results in terms of separation, calibration curve linearity, and repeatability. Analyzing food samples and comparing the results obtained by the external standard method and the standard addition method showed that the matrix effects differed depending on the sample.</p><h3><strong>4. Thermo Fisher Scientific: Everything You Need in a GC Detector: VGA-100 Gas Chromatography Detector for TRACE 1600 Series GC</strong></h3><ul><li>Brochure</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/br_003592_gc_vuv_detector_vga_100_isomers_br003592_na_en_0a48830aff.pdf"><strong>Full PDF for download</strong></a></li></ul><h4><strong>Performance synergy—the VGA-100 detector and the </strong><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/483"><strong>TRACE 1600 Series GC</strong></a><strong>&nbsp;</strong></h4><p>VUV absorbance and gas chromatography offer a perfect match, joining insights on light absorption in the VUV range with each compound’s unique gas phase absorption features. The innovative VUV absorption technology of the VGA-100, combined with the robust and reliable performance of the Thermo Scientific™ TRACE™ 1600 Series gas chromatograph, offers a powerful analytical solution to support timecritical laboratory demands.&nbsp;</p><p>Harnessing breakthrough gas chromatography technology, VGA-100 provides unmatched precision and data quality with faster results and higher sample volume. Experience analytical insights with a system designed for ease of use that delivers accurate, reportable results across a diverse range of industries.</p><h4><strong>Explore the benefits of VUV technology&nbsp;</strong></h4><p>The unique capabilities of the VGA-100 detector for the TRACE 1600 Series GC help solve common challenges, such as correct isomer identification, poor selectivity, long method run times, analyte co-elution, burdensome data processing and analysis, and method scalability to production environments.&nbsp;</p><h5><strong>Expand detectable compounds.&nbsp;</strong></h5><p>Access to a wider range of analytes with enhanced sensitivity towards impurities as well as accurate sample profiling, thanks to the combined universal and selective response of the VGA-100 detector.&nbsp;</p><h5><strong>Unambiguous identification.&nbsp;</strong></h5><p>The VGA-100 universal mass-sensitive detector delivers comprehensive data for robust analysis. Data provided in 3D (time, wavelengths, and intensity) supports reliable identification through spectra that can be matched to a dedicated library, including isomers discrimination.&nbsp;</p><h5><strong>Ease of use and maintenance.&nbsp;</strong></h5><p>Robust and easy to set up and operate, the VGA‑100 requires minimal maintenance, with no vacuum pumps required. An intuitive design supports high demands for throughput and compliance, supporting the needs of both research and quality control laboratories.&nbsp;</p><h5><strong>Faster analysis.&nbsp;</strong></h5><p>Obtain rapid and accurate results with the advanced capabilities of VUV technology, complemented by the fast and efficient chromatographic separation of the TRACE 1600 Series GC.&nbsp;</p><h5><strong>VUV Analyze Software for push-button simplicity&nbsp;</strong></h5><p>The advanced post-acquisition processing capabilities of VUV Analyze™ Software (VUV Analytics, Inc.) allows laboratories to generate meaningful results with just the push of a button. This cutting-edge software platform swiftly analyzes complex chromatographic and spectral data, delivering method-specific results and reports. By automating the analysis process, VUV Analyze Software significantly streamlines and speeds up each run while minimizing errors, leading to greater confidence in results.</p>

News from LabRulezGCMS Library - Week 41, 2025

<p><strong>Our Library never stops expanding. What are the most recent contributions to LabRulezGCMS Library in the week of 13th October 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 / AOAC </strong>and<strong> </strong>application notes by<strong> EST Analytical, Shimadzu </strong>and <strong>Thermo Fisher Scientific!</strong></p><h3><strong>1. Agilent Technologies / AOAC: Analysis of Pesticides in Spices with Hydrogen Carrier Gas</strong></h3><ul><li>Poster</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/ps_pesticides_hydrogen_carrier_gas_aoac_2025_w007_en_agilent_280dd876d5.pdf"><strong>Full PDF for download</strong></a></li></ul><p>Spices are considered as one of the most challenging matrices for analysis of pesticides. Usually, the sample analysis involves 5-10 fold dilution to reduce the matrix load. Thus, lower instrument detection limits need to be achieved. Use of hydrogen as carrier gas can further pose changes in terms of sensitivity. This work describes the suitability of the hydroinert and HES ion source to achieve the required sensitivity. Samples were extracted using QuEChERS based approach followed by dispersive cleanup. Linearity was evaluated against matrix matched standards within the range of 0.5-50 ng/mL. Correlation coefficient (r2) for calibration ranging between 0.5 -50 ng/mL was found above 0.95. Precision study was carried out by injecting 6 replicates of pre-spiked samples at 10 ng/g. The average relative standard deviation (%RSD) was &lt;20% with recoveries ranging from 72-125%. The advantages of the method include utilization of same retention time MRMs and collision energies. This allowed for easy transition from helium to hydrogen carrier gas.</p><h4><strong>Experimental</strong></h4><p>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> coupled to a 7000 (with HydroInert source) / <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=10&amp;search=7010+Triple+Quadrupole+GC%2FMS"><strong>7010 Triple Quadrupole GC/MS</strong></a> system equipped with High Efficiency Source (HES) was used. The GC system was equipped with a MultiMode Inlet (MMI) with air cooling and a back flushing system based on a Purged Ultimate Union controlled by a PSD module.</p><h4><strong>Results and Discussion&nbsp;</strong></h4><p>The oven temperature program used with H2 as the carrier gas was maintained identical to that used with He. The analytical method originally optimized for a 20- minute runtime using He was successfully adapted for H2. This ensured preservation of chromatographic resolution and retention time fidelity across carrier gas substitution, as evident from the elution order shown in Figure 3. The chromatograms indicate presence of high matrix load at initial 7 mins for all the spices. At RT 10-13 min, matrix load of and chilli was high. The matrix load from black pepper was very high throughout the runtime. Backflush of 7 min was used to remove the matrix.&nbsp;</p><p>Transitioning from He to H2 can often lead to reactions at the ion source resulting in spectral changes when compared with He. Therefore, EI sources with reduced or eliminated source reactivity such as HydroInert and HES is essential to minimize or prevent the undesirable insource reactions when using hydrogen. The tested mixture of pesticides were compared against the NIST library to ensure spectral fidelity. As evident form Figure 5, the library match percentages were acceptable and this the existing MRM database could be used for acquisition in MRM mode, without the requirement of any additional MRM development.</p><h4><strong>Conclusions</strong></h4><p>Agilent GC/TQ systems with HydroInert and HES sources delivered consistent sensitivity and spectral fidelity using hydrogen carrier gas, without re-optimizing MRM transitions or collision energies. Retention times and elution order were preserved across complex spice matrices. The systems achieved LOQs of 2.5 to 5 ppb after five-fold dilution, even in heavily loaded matrices like black pepper, confirming reliable quantitation in high-background spice samples.</p><h3><strong>2. EST Analytical: A Single Calibration Method for Water AND Soil Samples Performing EPA Method 8260</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_A_Single_Calibration_Method_for_Water_AND_Soil_Samples_Performing_EPA_Method_8260_27f8b93aad.pdf"><strong>Full PDF for download</strong></a></li></ul><p>In order to run Method 8260 samples, a bromofluorobenzene (BFB) tune standard, matrix blank, calibration standard, and laboratory control standard all have to be run and pass method requirements every twelve hours. With the exception of the BFB standard, the other standards and blank matrices have to correspond to the samples to be analyzed. Due to this constraint, the analyst is required to run another three samples if the matrix is changed within the twelve hour time window. Moreover, the calibration must also match the sample matrix. These requirements are very time consuming and can limit laboratory profits. This application note will demonstrate a patented automated water sampling mode using the soil sampling station of the autosampler thus eliminating the need to have separate calibrations and standards for waters and soils.</p><h4><strong>Experimental</strong></h4><p>The sampling system used for this study was the <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/2159"><strong>EST Analytical Centurion WS autosampler</strong></a> and <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/2160"><strong>Evolution concentrator</strong></a>. The concentrator was affixed with a Vocarb 3000 trap and connected to an <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?manufacturerItems=1&amp;search=7890A"><strong>Agilent 7890A GC</strong></a> and <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?search=5975"><strong>5975 inert XL MS</strong></a>. The GC was configured with a <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?manufacturerItems=9&amp;search=Rxi-624+Sil+MS"><strong>Restek Rxi-624 Sil MS </strong></a>30m x 0.25mm x 1.4µm column. The experiments were run using the extraction mode of the Centurion WS. Refer to Table 1 for the sampling method parameters and Table 2 for GC/MS parameters.</p><h4><strong>Conclusion</strong></h4><p>The patented sampling process of the Centurion WS proved to be a reliable and accurate sampling method for running water samples in the soil mode. The curve linearity and method detection limits both met USEPA Method 8260 requirements, and the precision and accuracy results were excellent. The water extraction option offered with the Centurion WS will save laboratories time and money because only one set of standards, curves, etc. is required for both water and soil samples.</p><h3><strong>3. Shimadzu: Measurement of Volatile Organic Compounds in Water by Headspace GC-MS with Nitrogen Carrier Gas</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_00907_en_077ab0a675.pdf"><strong>Full PDF for download</strong></a></li></ul><p>Due to the health issues associated with volatile organic compounds (VOCs), standards and regulations are established for VOC levels in water. VOCs are preferably measured by methods that involve simple sample pretreatment, and headspace GC-MS is one of these methods commonly used to measure VOC levels. GC-MS is normally performed with helium carrier gas, but helium gas could require more cost and lead time to obtain for analytical use every year. There is a need for a GC-MS analysis method that can be performed using relatively inexpensive and readily available nitrogen carrier gas. While nitrogen carrier gas results in inferior analytical sensitivity compared with helium carrier gas, trap mode sampling can salvage the reduction of the sensitivity. This Application News presents an example measurement of VOCs in water using nitrogen carrier gas performed on the <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=1&amp;search=GCMS-QP2050"><strong>GCMS-QP2050</strong></a> gas chromatograph mass spectrometer and the <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=1&amp;search=HS-20+NX"><strong>HS-20 NX headspace sampler</strong></a> in trap mode.</p><h4><strong>Samples and Analysis Conditions&nbsp;</strong></h4><p>Standard solutions were prepared by diluting 25 standard VOC mixture in methanol to 1, 2.5, 5, 10, 25, 50, 100, and 250 mg/L. The standard solutions were combined with internal standards 1,4-dioxane-d8 at 100 mg/L, fluorobenzene at 12.5 mg/L, and pbromofluorobenzene at 12.5 mg/L.</p><ul><li><strong>GC-MS: </strong><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=1&amp;search=GCMS-QP2050"><strong>GCMS-QP2050</strong></a></li><li><strong>Head Space Sampler: </strong><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=1&amp;search=HS-20+NX"><strong>HS-20 NX</strong></a></li></ul><h4><strong>Conclusion&nbsp;</strong></h4><p>VOC levels in water were measured using an HS-20 NX in trap mode and a GCMS-QP2050 with nitrogen carrier gas. Trap mode allowed VOCs to be measured in water with a high degree of sensitivity, even with nitrogen carrier gas.</p><h3><strong>4. Thermo Fisher Scientific: Enhanced trace moisture analysis in organic solvents using GC with multi-channel VUV detection</strong></h3><ul><li>Application note</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/an_003954_gc_luma_detector_trace_1610_industrial_pharma_an003954_na_en_c29f4875a6.pdf"><strong>Full PDF for download</strong></a></li></ul><p>Monitoring water content in organic solvents is essential across various industries, notably in pharmaceutical manufacturing, where excess moisture can compromise active ingredient stability. Traditionally, Karl Fischer titration has been the benchmark technique, offering broad quantification capability. However, KF is limited by side reactions, reagent sensitivity, and incompatibility with high-throughput workflows. It also relies on hazardous solvents and extensive manual steps.&nbsp;</p><p>Gas chromatography provides an alternative means of quantifying water when paired with an appropriate detector. While FID and TCD have been used, they lack the selectivity and sensitivity required for trace moisture detection. Ionization-based detectors like PDD improve detection but suffer from dynamic range limitations.</p><p>The <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=3&amp;search=LUMA%E2%84%A2+VUV+detector"><strong>LUMA™ VUV detector </strong></a>(VUV Analytics, Inc.) overcomes these drawbacks by employing vacuum ultraviolet absorbance in the 118–240 nm range, where water exhibits strong and selective absorption. Unlike other GC detectors, LUMA combines universality, spectral selectivity, and ease of use in a single platform.&nbsp;</p><p>This work illustrates a GC method using a LUMA Multi-Channel VUV Absorbance detector to analyze moisture in acetonitrile from 250 ppb up to percent levels. This approach has several advantages over traditional techniques like Karl Fischer titration, including superior sensitivity for the analysis of trace levels of water in acetonitrile as well as percent levels. The achievable limit of detection for water in acetonitrile is 250 ppb, with method linearity over 0.25–100 ppm producing R² ≥ 0.999.&nbsp;</p><h4><strong>LUMA detector highlights&nbsp;</strong></h4><ul><li><strong>Detection range: </strong>125–1,050 nm VUV-UV-VIS&nbsp;</li><li><strong>Channel configuration:</strong> Up to 12 discrete absorbance bands simultaneously acquired&nbsp;</li><li><strong>Sensitivity: </strong>Low-ppb to percent level in a single method&nbsp;</li><li><strong>Installation: </strong>Compact, uses any carrier gas and no vacuum pumps&nbsp;</li><li><strong>Software integration: </strong>Fully controlled via Thermo Scientific™ Chromeleon™ Chromatography Data System (CDS)&nbsp;</li></ul><p>These capabilities enable detection of water and organic solvents in a single injection—dramatically simplifying workflows in quality control laboratories.</p><h4><strong>Experimental&nbsp;</strong></h4><p>The LUMA detector can be easily installed on a <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/483"><strong>Thermo Scientific™ TRACE™ 1600 Series GC</strong></a> and controlled in <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/76"><strong>Chromeleon CDS</strong></a>, providing method settings, data acquisition, and reporting in a single software platform.</p><p>GC-VUV separation using the LUMA Multi-Channel Vacuum Ultraviolet Absorbance detector was based on a previously described method by VUV Analytics.¹ Method conditions for this experiment are described in Table 1.</p><p>A commercially available 100 ppm KF standard (water in xylene) was used to determine sensitivity, linearity, and repeatability. To minimize the impact of environmental moisture in this experiment, the same solution has been used to simulate different water levels through varying split ratios and injection volumes.&nbsp;</p><p>Seven concentration levels (0.25–100 ppm) were created using adjusted split ratios as summarized in Table 2. Five replicate injections were made at each level.</p><h4><strong>Key application benefits&nbsp;</strong></h4><ul><li>Replaces Karl Fischer titration for routine moisture analysis&nbsp;</li><li>Simultaneous quantification of water and organic solvents&nbsp;</li><li>Ideal for pharmaceutical QA/QC and regulatory environments&nbsp;</li><li>Fast, automated workflows with no vacuum or specialty gases&nbsp;</li></ul><p>This workflow is aligned with recent trends toward hybrid analytical techniques that reduce resource consumption and speed up decision-making in GMP labs.&nbsp;</p><h4><strong>Conclusion</strong></h4><p>The LUMA multi-channel VUV detector offers a transformative approach to moisture analysis in volatile organic solvents. It provides both trace-level sensitivity and wide dynamic range— enabling labs to consolidate workflows, eliminate time-consuming titrations, and enhance data reliability.&nbsp;</p><p>By expanding GC capability to encompass water detection, LUMA bridges a long-standing gap in chromatographic technology, delivering measurable gains in efficiency and analytical scope.&nbsp;</p><ul><li>The detector operates in the 125 nm to 1,050 nm region of the spectrum, where nearly all compounds absorb, making it a universal GC detector.&nbsp;</li><li>The detector associates high sensitivity to high selectivity thanks to the simultaneous acquisition of 12 channels with different spectral range in the VUV spectrum.&nbsp;</li><li>Working with up to 12 channels, the detector allows the determination of multiple analytes in a single injection. For example, water, solvents, and a range of impurities including potential genotoxic impurities (PGIs).&nbsp;</li><li>In addition to having high sensitivity and selectivity, the LUMA detector is easy to use; it is controlled by Chromeleon CDS, fitting well into existing laboratory workflows, and does not require a vacuum pump or separate special carrier gases.</li></ul>

News from LabRulezGCMS Library - Week 42, 2025

<p><strong>Our Library never stops expanding. What are the most recent contributions to LabRulezGCMS Library in the week of 26th January 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 brochure by <strong>Agilent Technologies </strong>and application notes by<strong> BaySpec, Metrohm </strong>and<strong> Shimadzu!</strong></p><h3><strong>1. Agilent Technologies: Maintain Power Grid Integrity - Agilent transformer oil gas analyzers</strong></h3><ul><li>Brochure</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/br_toga_gc_analyzer_5994_8705en_agilent_82106c7de8.pdf"><strong>Full PDF for download</strong></a></li></ul><p>Agilent transformer oil gas analyzers (TOGA) are designed to help utilities and service laboratories maintain power grid integrity by monitoring the condition of electrical transformers through dissolved gas analysis (DGA). Transformer oil degrades under electrical, thermal, and mechanical stress, generating characteristic gases whose composition and ratios provide early warning of developing faults. By reliably identifying and quantifying these gases, TOGA systems enable predictive maintenance, help prevent catastrophic transformer failures, and support informed asset management decisions.</p><p>The analyzers are built around the <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=10&amp;search=8890"><strong>Agilent 8890 gas chromatograph</strong></a> and <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=10&amp;search=8697"><strong>8697 headspace sampler</strong></a> and are factory-configured, tested, and performance-verified for immediate deployment. They support ASTM D3612 methods A and C, offering flexible configurations for vacuum extraction or headspace sampling. Automated operation allows unattended analysis of up to 120 samples, while high-performance Agilent J&amp;W PLOT columns ensure excellent separation, reproducibility, and reliable detection of key fault gases such as hydrogen, carbon oxides, methane, ethylene, acetylene, and higher hydrocarbons.</p><p>Agilent TOGA systems are delivered as complete workflow solutions, minimizing method development time and accelerating system validation. Intelligent instrument diagnostics, microchannel-based electronic pneumatic control, and remote access capabilities improve reliability, uptime, and ease of operation. Integrated quality-control procedures—from factory testing through on-site installation—ensure consistent performance and traceability from day one.</p><p>Data acquisition, analysis, and reporting are supported by <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=10&amp;search=OpenLab+CDS"><strong>OpenLab CDS</strong></a>, which provides a unified platform with high data integrity, streamlined workflows, and secure records management. Combined with Agilent’s extensive service, training, and support offerings, TOGA analyzers represent a robust, future-ready solution for dissolved gas analysis in transformer oil, helping protect critical energy infrastructure while reducing operational risk</p><h3><strong>2. BaySpec: Drug Screening using Compact Portable Device for Supervised Injection Sites</strong></h3><ul><li>Application note</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/Bay_Spec_App_Note_Drug_Screening_Using_Portable_Mass_Spectrometer_for_Supervised_Injection_Sites_5d1c131cec.pdf"><strong>Full PDF for download</strong></a></li></ul><p>In response to the rising epidemic, some governments have passed bills making supervised injection sites (SIS) a potential avenue for reducing the rate of drug overdoses. SISs are health care facilities where staff are trained to provide health education, support and connections to services as well as intervening in serious adverse events such as drug overdoses. They provide a safe, hygienic and non-judgement environment in which individuals may consume illicit drugs without fear of arrest.&nbsp;</p><p><strong>The benefits of SIS are to:&nbsp;</strong></p><p>(1) prevent an overdose from becoming fatal through quick intervention, (2) reduce the frequency of public injection and publicly discarded syringes, (3) increase access to health services including substance use treatment, and (4) change behaviors associated with acquiring HIV and hepatitis.&nbsp;</p><p><strong>The benefits of drug checking services within an SIS are:&nbsp;</strong></p><p>(1) it provides the consumer information about the contents of their drugs prior to consumption allowing them take steps to reduce their risk of overdose, (2) it identifies when a highly toxic substance may be in the local drug supply so advisories can be issued to local service agencies and first responders, (3) it encourages use of supervised injection services and the benefits mentioned above, and (4) it detects novel substances or drug combinations that may impact the consumer.&nbsp;</p><p>Initially approved by the Canadian federal government in 2017, the nation now has four official SISs in operation in Ottawa and four sites approved in Toronto. While most SISs are prepared to respond quickly to overdoses, a better practice is to screen drugs for harmful impurities prior to injection. Some SISs are taking such precautions by providing the option for clients to test their drugs prior to injection with <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/2219"><strong>BaySpec’s Portability Mass Spectrometer</strong></a>, a low maintenance, cost effective, portable instrument weighing only 20 pounds.</p><h3><strong>3. Metrohm: Assessment of chocolate with Raman spectroscopy</strong></h3><ul><li>Application note</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/an_rs_052_download_a849b96c87.pdf"><strong>Full PDF for download</strong></a></li></ul><h4><strong>Rapid quality control of different chocolate types&nbsp;</strong></h4><p>Application Note AN-RS-052 In 2024, the global chocolate market was valued at approximately $131 billion USD. It is projected to reach approximately $173 billion by 2030, implying a steady growth rate of roughly 4% [1]. This growth is driven by sustained consumer demand and is expected to continue rising.&nbsp;</p><p>Spectroscopy is increasingly utilized in chocolate manufacturing for quality control (QC), thanks to its ability to assess the composition of chocolate, providing a «fingerprint» spectrum that reveals its chemical details. Specifically, Raman can be used in QC to distinguish between types of chocolate, detect adulteration, measure crystallization and texture, and monitor the manufacturing process.&nbsp;</p><p>This Application Note outlines techniques for effectively collecting Raman spectra from various chocolates, providing a foundation for quality assessment and adulteration detection.</p><h4><strong>METHOD&nbsp;</strong></h4><p>Raman data collection with an <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=220&amp;search=i-Raman+NxG+1064"><strong>i-Raman NxG 1064 </strong></a>laboratory Raman system (Figure 2) was optimized by adjusting integration time and laser power (Table 3) to determine the best conditions to maximize signal strength and minimize risk of sample melting.</p><p>All chocolate samples were analyzed by placing a piece of chocolate on the stage with a Raman probe securely locked above the sample (Figure 3). The optimal working distance was determined by adjusting the probe’s z-axis position while continuously monitoring the intensity of the Raman signal. Once the optimal focal distance is found, a distance regulator helps the operator position the probe on the sample to ensure consistent and reliable measurement.</p><h4><strong>CONCLUSION</strong></h4><p>This study highlights the capability of Raman spectroscopy for rapid, nondestructive measurements of chocolate quality indicators. PLS models demonstrate high predictive accuracy for both cocoarelated materials and sugar content. Increasing the number of samples and testing a broader range of chocolates would further improve the robustness and accuracy of the model. Overall, Raman spectroscopy, combined with chemometric modeling, offers a reliable QC method for routine and real-time chocolate analysis.</p><h3><strong>4. Shimadzu: Analysis of Acetaldehyde and Limonene in Recycled PET Using an HS-GCMS System (Carrier Gas: H2)</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_00760_en_4ecf93333d.pdf"><strong>Full PDF for download</strong></a></li></ul><h4><strong>User Benefits</strong></h4><ul><li>The gas released from the polymer can be easily measured without dissolving the polymer in a solvent, by using a headspace sampler (HS).&nbsp;</li><li>Using an HS-GC/MS system enables qualitative and quantitative analysis of target components in samples with a large number of contaminants that make it difficult to differentiate the targets from other components.&nbsp;</li><li>Analysis costs can be reduced by using hydrogen as a carrier gas, which is more affordable and readily available than helium</li></ul><p>Plastic is lightweight, strong, waterproof, and very convenient, making it an essential part of our modern lives. On the other hand, because it is a major contributor to environmental issues, such as ocean pollution and global warming, measures to reduce plastic usage are being undertaken in countries around the world. 1)&nbsp;</p><p>In Japan, the Plastic Resource Circulation Promotion Act2) came into effect in April 2022. The act does not regulate plastic but rather promotes the establishment of a sustainable circular economy by encouraging collaboration among businesses, local governments, and consumers throughout the overall process of designing, manufacturing, selling, collecting, and recycling plastic products.&nbsp;</p><p>One of these initiatives is the recycling of PET bottles for beverage use. When recycling beverage bottles, residual odors can be an issue, with substances like acetaldehyde from water bottles and limonene from citrus beverages known to persist in the containers. To address these residual substances, recycling companies are implementing unique strategies, one of which involves using gas chromatography-mass spectrometry (GC-MS) to quantify the residual materials. In this article, we present an example of qualitative and quantitative analysis of aldehydes and limonene in PET bottles using the <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=1&amp;search=GCMS-QP2020+NX"><strong>GCMS-QP2020 NX</strong></a>/HS-20 NX, with hydrogen (H2) as the carrier gas.</p><h4><strong>Conclusion</strong></h4><p>By using hydrogen (H2) gas as the carrier gas, we were able to avoid the use of the hard-to-obtain helium gas. Additionally, by employing an HS-GC-MS system, we could qualitatively and quantitatively analyze acetaldehyde and limonene from PET without the need for cumbersome pretreatment.</p>

News from LabRulezGCMS Library - Week 05, 2026

<p><strong>Our Library never stops expanding. What are the most recent contributions to LabRulezGCMS Library in the week of 2nd March 2026? Check out new documents from the field of the gas phase, especially GC and GC/MS techniques!</strong></p><blockquote><p><span style="font-size:20px;">👉 </span><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library"><span style="font-size:20px;"><strong>SEARCH THE LARGEST REPOSITORY OF DOCUMENTS ABOUT GCMS AND RELATED TECHNIQUES</strong></span></a></p></blockquote><blockquote><p><strong>👉 Need info about different analytical techniques?</strong> Peek into <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library"><strong>LabRulezLCMS</strong></a> or <a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/library"><strong>LabRulezICPMS</strong></a> libraries.</p></blockquote><p>This week we bring you application notes by <strong>Agilent Technologies, BaySpec </strong>and<strong> Shimadzu </strong>and<strong> </strong>presentation by<strong> MDCW / JEOL!</strong></p><h3><strong>1. Agilent Technologies: Total Hydrocarbon Impurity Analysis in PEM Fuel Cell Grade Hydrogen Using the Agilent 8890 GC-FID System</strong></h3><ul><li>Application note</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/an_hydrocarbon_impurity_analysis_pem_fuel_cell_8890_gcfid_5994_8935en_agilent_00a26949ef.pdf"><strong>Full PDF for download</strong></a></li></ul><p>High-purity hydrogen is crucial for the optimal and long-term performance of fuel cells.&nbsp;Different than the industry grade hydrogen used for chemicals, refining, and metal processing, where small amounts of impurities are acceptable. Fuel cell hydrogen is required to meet the species-specific impurity limits described in the specifications. Such impurities include hydrocarbons, sulfur-containing compounds, ammonia, permanent gases, halogens, and formaldehyde. Each group of compounds has its own regulation limit. The limits are defined based on their impact on the fuel cell lifetime and performance. ISO 14687 and SAE J2719 are the most recognized standards for regulation of fuel cell hydrogen quality.&nbsp;</p><p>Multiple testing points are implemented throughout the whole supply chain of fuel cell grade hydrogen—from its production, storage, and distribution to its final application. The analytical approaches employed depend on the impurity type and the corresponding limit. Among the varied contaminants, hydrocarbon impurity is controlled based on THC amount (excluding methane because it has a separate specific limit) and the quality limit as specified in ISO 14687 and SAE J2719 (2&nbsp;ppm).&nbsp;</p><p>There are two ways to analyze THCs in hydrogen. One is to separate and detect each hydrocarbon, then add their concentrations to get the THC amount (excluding methane). This analytical approach is recommended by the GB/T 44238-2024 test method.<sup>1</sup> The other way is by eluting all hydrocarbons as a single peak and quantitating the peak according to methane's response factor (RF). The total THC is then obtained by subtracting the methane amount, which is analyzed by a separate method.</p><p>In this application note, THC impurity was tested using the second approach. An Agilent 8890 GC with FID system were used for THC analysis, and the Agilent <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=10&amp;search=990+Micro+GC"><strong>990 Micro GC</strong></a> was used for methane measurement. The methane analysis solution is published in application note 5994-8830EN.2 Here, we will showcase THC analysis using the 8890 GC-FID system.&nbsp;</p><h4><strong>Experimental&nbsp;</strong></h4><p>The <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=10&amp;search=8890"><strong>8890 GC</strong></a> is configured with one gas sampling valve, a split/splitless (S/SL) inlet, and a flame ionization detector (FID), as shown in Figure 1. The fixed volume of gas sample is injected into the S/SL inlet and part of the sample flows into an uncoated capillary column, then elutes off as a single peak for detection. Table 1 lists experimental conditions for the analysis. The standard gases shown in Table 2 are used to verify system precision, generate methane's RF, and calculate method detection limit (MDL).</p><h4><strong>Conclusion&nbsp;</strong></h4><p>This application note demonstrates THC&nbsp;analysis in fuel cell hydrogen using the Agilent 8890 GC-FID system. The hydrocarbons eluted as a single peak on an uncoated column and were quantitated using methane's RF. The method repeatability and reproducibility were around 2%. Method accuracy was better than 120%. The MDL was 0.97&nbsp;ppm. All results met the analytical requirements of regulating THC in fuel cell grade hydrogen according to SAE&nbsp;J2719 and ISO 14687.&nbsp;</p><p>The applied analytical approach requires methane analysis by a separate method, which can be realized using the Agilent 990 Micro GC or using a coated column followed by FID detection on another channel of the 8890 GC system.</p><h3><strong>2. BaySpec: Rapid Detection of Trace Levels of Deoxynivalenol in Wheat Flour by Portable Miniature Linear Ion Trap Mass Spectrometry</strong></h3><ul><li>Application note</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/Bay_Spec_App_Note_MS_Portability_In_Wheat_Quality_04959a96bd.pdf"><strong>Full PDF for download</strong></a></li></ul><p>Deoxynivalenol (Cas:51481‐10‐8), also known as DON, is a trichothecene mycotoxin that is widely found in grains such as wheat, barley, and rice.&nbsp;&nbsp;The molecular structure of DON is provided in figure 1.&nbsp;&nbsp;DON is linked to two plant pathogens: Fusarium graminearum (wheat and corn), and Fusarium ear blight (corn only).&nbsp; &nbsp; DON inhibits the synthesis of DNA / RNA as well as protein synthesis at the ribosomal level, ultimately resulting in the loss of yield and contamination of seeds.&nbsp;&nbsp;An acute dose of DON can induce vomiting (emesis) in pigs, whereas at lower concentrations in the diet, it reduces growth and feed consumption (anorexia).<sup>1</sup>&nbsp;The U.S. FDA has established DON advisory levels to provide safe food and feed at concentrations of &lt; 10 ppm to &lt; 1 ppm depending on application.<sup>2</sup></p><p>Because DON is difficult to derivatize, this compound is typically analyzed via thin‐layer chromatography (TLC) or high performance liquid chromatography (HPLC).<sup>3</sup> While TLC is simple, fast, and economical, this analytical technique does not provide high accuracy nor consistent results on a day‐to‐day basis.&nbsp;&nbsp;HPLC improves on accuracy and consistency but requires large quantities of costly solvents and produces large volumes of hazardous waste.&nbsp;&nbsp; Depending on sampling requirements and system performance, the annual maintenance costs for a standard HPLC instrument can run ~$10‐20k per year.<sup>4</sup> &nbsp;&nbsp; Furthermore, although HPLC systems can be easy to use when properly configured, a trained professional is typically needed for troubleshooting, maintenance, and developing new methods.</p><p>Two samples were analyzed in a recent case study for an agricultural firm based in Canada.&nbsp;&nbsp;&nbsp;One sample contained 200 mg of wheat powder, while the other sample was 1 mg of the pure DON compound. Measurements were taken on a <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/2219"><strong>BaySpec Portability<sup>TM</sup> Mass Spectrometer</strong></a> (Figure 2) with both thermal desorption (TD) electrospray ionization (ESI) and atmospheric pressure chemical ionization (APCI) methods. Samples were tested “dry” either by probing the surface of the sample vials or by spreading the powder onto a clean surface and swabbing. An enlarged image of the sampling probe with a small amount of wheat powder is shown in Figure 3.</p><h3><strong>3. MDCW / JEOL: Structural elucidation using GCxGC-TOFMS and machine learning for unknown metabolites in HeLa cell</strong></h3><ul><li>Presentation</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/O_7_Masaaki_Ubukata_2_56a67fdf00.pdf"><strong>Full PDF for download</strong></a></li></ul><p>The presentation by Masaaki Ubukata focuses on advancing structural elucidation of unknown metabolites in HeLa cells using comprehensive two-dimensional gas chromatography coupled with high-resolution time-of-flight mass spectrometry (<a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?instrumentationItems=2-13-3-5&amp;mainauthorItems=23"><strong>GC×GC-HRTOFMS</strong></a>) and machine learning. The work addresses a major limitation in metabolomics: while GC-MS offers highly reproducible EI fragmentation and strong library support, only a tiny fraction of known chemical space is represented in standard databases such as NIST (about 0.3% of compounds). To overcome this gap, the team developed an AI-based approach capable of predicting EI mass spectra and retention indices for over 200 million compounds, creating a large in-silico spectral library for unknown identification.</p><p>The workflow integrates accurate mass measurements from GC-HRTOFMS with both electron ionization (EI) and soft ionization data. Molecular formulas are first determined using isotopic patterns and fragment ion accuracy, then candidate structures are narrowed using predicted retention indices and compared against AI-predicted EI spectra ranked by cosine similarity. Model performance has steadily improved, reaching an average cosine similarity of 0.86, with correct structures ranked first in 56% of evaluation cases and within the top 10 in 87% of cases. This demonstrates strong capability for resolving unknown compounds beyond conventional library searches.</p><p>The approach was applied to HeLa cell metabolomics, a well-established human cell model. Using GC×GC separation, more than 800 metabolites were detected. Importantly, the system successfully identified N-methyl-uridine monophosphate (N-methyl UMP), a biologically relevant RNA-modification-related metabolite not registered in the NIST database. After molecular formula determination and AI ranking, N-methyl UMP was identified as the top candidate among 53 structural isomers sharing the same formula, demonstrating the practical strength of combining high-resolution MS, soft ionization, and AI-based spectral prediction.</p><p>In conclusion, the study highlights the synergistic power of three technologies: high-resolution GC-TOFMS, soft ionization techniques, and AI-driven structural analysis. Together, they significantly enhance the identification of unknown metabolites in non-targeted metabolomics and provide a scalable solution for exploring chemical space far beyond existing experimental spectral libraries.</p><h3><strong>4. Shimadzu: Analysis of Aroma Components in Apples Using the 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_01_01016_en_e989b26b7f.pdf"><strong>Full PDF for download</strong></a></li></ul><h5><strong>User Benefits</strong></h5><ul><li>The Smart Aroma Database enables straightforward qualitative analysis of aroma components.</li><li>The HS-20 NX headspace sampler allows for high-sensitivity and convenient analysis of the aroma components in fresh apples.</li><li>Multivariate analysis facilitates an objective evaluation of aroma component differences between samples.</li></ul><p>The aroma components of fruits are one of the key factors that determine their flavor and taste, serving as a significant criterion for consumers when choosing fruits. These aroma components vary based on the type and variety of the fruit, its ripeness, production area, and cultivation environment. The complex interplay of these factors shapes the unique flavors of individual fruits. Therefore, the analysis of aroma components plays an important role in quality control and the development of new fruit varieties. The compounds that make up the aroma of fruits are diverse, including both volatile and non-volatile components, and their numbers can range from dozens to hundreds. These components, which include alcohols, esters, ketones, and acids, possess various chemical structures and contribute to the aroma of the fruit. Gas chromatography mass spectrometry (GC/MS) offers an effective method for objectively evaluating the relationship between aroma and aroma components. This article describes an example of analyzing the aroma components in apples using a <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=1&amp;search=GCMS-QP2050"><strong>GCMS-QP2050</strong></a> <strong>gas chromatograph mass spectrometer</strong> in combination with an<a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=1&amp;search=HS20+NX"><strong> HS20 NX headspace sampler</strong></a> (Fig. 1).</p><h4><strong>Multivariate Analysis&nbsp;</strong></h4><p>Three types of apples, with five samples each (for a total of 15 samples), were measured once. The obtained data were analyzed using SIMCA17 multivariate data analysis software (Informatics Co., Ltd.) to perform principal component analysis (PCA) and hierarchical clustering analysis. The PCA score plot (Fig. 2), loading plot (Fig. 3), and the dendrogram from the hierarchical clustering analysis (Fig. 4) are shown.&nbsp;</p><p>Based on the PCA score plot, the contribution rate of the first principal component (horizontal axis) is 85.6 %, and the contribution rate of the second principal component (vertical axis) is 10.2 %, totaling 95.8 %. The clear separation of the plots by apple type indicates that there are differences in the aroma of the three varieties. Additionally, the results of the hierarchical clustering analysis show that Jonagold (A) and (B) have relatively similar compositions of aroma components.&nbsp;</p><p>Table 3 shows the aroma components that are relatively abundant in Jonagold (A) along with the sensory information for each aroma component registered in the Smart Aroma Database.</p><h4><strong>Conclusion&nbsp;</strong></h4><p>We analyzed the aroma components of three types of commercially available apples using a GCMS-QP2050 gas chromatograph mass spectrometer. By utilizing an HS-20 NX headspace sampler, we were able to analyze the aroma components of fresh apples with high sensitivity, and the Smart Aroma Database made the process convenient.&nbsp;</p><p>We consider that scientifically analyzing the differences in aroma components based on factors such as fruit type, variety, ripeness, production area, and cultivation environment is beneficial for quality management and the development of new varieties.</p>

News from LabRulezGCMS Library - Week 10, 2026

<p><strong>Our Library never stops expanding. What are the most recent contributions to LabRulezGCMS Library in the week of 27th April 2026? Check out new documents from the field of the gas phase, especially GC and GC/MS techniques!</strong></p><blockquote><p><span style="font-size:20px;">👉 </span><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library"><span style="font-size:20px;"><strong>SEARCH THE LARGEST REPOSITORY OF DOCUMENTS ABOUT GCMS AND RELATED TECHNIQUES</strong></span></a></p></blockquote><blockquote><p><strong>👉 Need info about different analytical techniques?</strong> Peek into <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library"><strong>LabRulezLCMS</strong></a> or <a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/library"><strong>LabRulezICPMS</strong></a> libraries.</p></blockquote><p>This week we bring you application note by<strong> Shimadzu, </strong>scientific article by <strong>BaySpec, </strong>poster by <strong>MDCW / JEOL</strong> and technical note by <strong>Thermo Fisher Scientific!</strong></p><h3><strong>1. BaySpec: PNNL and BaySpec Launch Compact Mass Spectrometry System for Rapid Narcotics Detection</strong></h3><ul><li>Scientific article</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/PNNL_and_Bay_Spec_Launch_Compact_Mass_Spectrometry_System_for_Rapid_Narcotics_Detection_087ddb9b7e.pdf"><strong>Full PDF for download</strong></a></li></ul><p>The U.S. Department of Energy’s Pacific Northwest National Laboratory’s (PNNL) VaporID, which is a newly developed portable air sampling system incorporating a miniaturized mass spectrometer (MS), can detect trace levels of fentanyl, methamphetamine, cocaine, and even explosives like TNT with great accuracy, the laboratory announced in a press release (1). Because of its success, BaySpec, an optical products manufacturer, is commercializing this instrument, which will be produced later in 2025 (1,2).&nbsp;</p><p>The new system employs a technique known as noncontact detection, which collects airborne molecules and analyzes them in real time using a miniature mass spectrometer (1). The VaporID device was first developed in 2020. The device won GeekWire’s Innovation of the Year award that same year (2). At the 2025 American Society for Mass Spectrometry (ASMS) conference in Baltimore Maryland, Krisztian Torma, a BaySpec scientist and one of the lead developers, presented the latest test results of the device. The VaporID device was field-tested at the U.S.–Mexico border crossing in Nogales, Arizona. Working with the U.S. Customs and Border Protection (CBP) agency, the device was able to successfully identify trace amounts of fentanyl, as well as other narcotics including MDMA (ecstasy), methamphetamine, ketamine, and cocaine (1).</p><p>Fentanyl, explosives, and other drugs have low vapor pressure, which means that they do not willingly evaporate and release very few molecules into the air. Given the fact that there are often other interfering chemicals in the air, this presents a detection challenge. The VaporID system overcomes this hurdle by filtering out irrelevant vapors and enhancing signal clarity (1).&nbsp;</p><p>The success of the VaporID system is the result of a two-year collaboration between PNNL and BaySpec. With plans to commercialize the system by the end of the year, BaySpec aims to bring this advanced narcotics and explosives detection tool into routine use at ports of entry, airports, shipping facilities, and public event venues (1).</p><h3><strong>2. MDCW / JEOL: ANALYSIS OF AROMA COMPOUNDS IN SPICES BY COMPREHENSIVE TWO-DIMENSIONAL GAS CHROMATOGRAPHY/TIME-OF-FLIGHT MASS SPECTROMETRY WITH MACHINE LEARNING-BASED STRUCTURE ELUCIDATION AND MOLECULAR FORMULA ESTIMATION</strong></h3><ul><li>Poster</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/P_9_Kubota_90c993d536.pdf"><strong>Full PDF for download</strong></a></li></ul><section><div><div><div><div><div><div><p>In GCxGC-MS, compound identification is commonly performed by searching the NIST database (DB) using electron ionization (EI) data. However, some compounds are not registered in the NIST DB. In addition, molecular formula estimation from molecular ions obtained by soft ionization often results in a large number of candidate formulas. To address these issues, we developed two machine learning (ML)–based methods for molecular formula recommendation and structural formula estimation. In this study, these methods are applied to the analysis of aroma compounds in spices using SPME-GCxGC-TOFMS.</p><h4><strong>Experiments</strong></h4><ul><li><strong>Sample: </strong>0.25 mg dried cardamom seeds&nbsp;</li><li><strong>GC-HRTOFMS:</strong> <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=23&amp;search=JMS-T2000GC"><strong>JMS-T2000GC</strong></a> (JEOL)&nbsp;<ul><li>SPME Fiber: DVB/CAR/PDMS fiber (20 mm, 50/30 μm) at 50°C for 30 min.&nbsp;</li><li>GCxGC Thermal modulator: INSIGHT-Thermal (Sepsolve)&nbsp;</li><li>Modulation period: 6 s&nbsp;</li><li>Column: BPX5 30 m, 0.25 mm. 0.25 µm × Rxi-17Sil MS 3.4 m, 0.15 mm, 0.15µm</li><li>Ionization: Electron ionization (EI) and Field ionization (FI).&nbsp;</li></ul></li><li><strong>Data processing:</strong> msFineAnalysis AI (JEOL)</li></ul><h4><strong>Conclusion</strong></h4><p>We reported two machine learning (ML)-based methods for molecular formula recommendation and structural formula estimation, and applied them to the analysis of aroma compounds. Our method is considered effective for rapid structural estimation of unknown compounds in GCxGC-MS measurements.</p><h3><strong>3. Shimadzu: HS-GC Analysis of Sake Aroma Compounds Using Hydrogen Carrier Gas</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_00886_en_974e971712.pdf"><strong>Full PDF for download</strong></a></li></ul><h5><strong>User Benefits</strong></h5><ul><li>Aroma compounds in alcoholic beverages can be quantified easily and cost-effectively.</li><li>The <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=1&amp;search=HS-20+NX"><strong>HS-20 NX headspace sampler</strong></a> enables simple, high-sensitivity analysis of aroma compounds.</li><li>Using hydrogen as the carrier gas reduces costs while maintaining separation performance.</li></ul><p>Aroma is a crucial component of sake. Therefore, during the sake production process, it is essential to preserve the sake’s aroma profile. One key step in sake production is pasteurization (“hiire”), in which unpasteurized sake is heated to sterilize it, deactivate enzymes, and halt fermentation. This pasteurization step is known to impair the aroma of sake if it is carried out for too long or at too high a temperature. In this analysis, a <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=1&amp;search=Nexis+GC-2030"><strong>Nexis GC-2030 gas chromatograph</strong></a> was combined with an HS-20 NX headspace sampler (Fig. 1) to quantify individual aroma compounds in sake before and after pasteurization.&nbsp;</p><p>Headspace gas chromatography (HS-GC) is an effective method for analyzing volatile compounds, including aromas. HS-GC requires no pretreatment (e.g., derivatization), and sample preparation is straightforward: simply place the sample in a vial and perform the analysis.&nbsp;</p><p>Hydrogen, which is inexpensive and readily available, was used as the carrier gas. Using H2 gas as the carrier reduces analysis costs while maintaining high separation performance over a wide range of linear velocities. However, because hydrogen is flammable, it must be handled with care. The <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=1&amp;search=Nexis+GC-2030"><strong>Nexis GC-2030</strong></a>, <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=1&amp;search=Brevis+GC-2050"><strong>Brevis GC-2050</strong></a>, and <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=1&amp;search=Nexis+GC-2060"><strong>Nexis GC-2060</strong></a> gas chromatographs can be equipped with an optional hydrogen sensor that measures H2 concentration in the column oven. If the hydrogen sensor detects a leak, the system shiftsto standby mode or automatically powers off, helping prevent accidents before they occur.</p><h4><strong>Conclusion</strong></h4><p>By combining the Nexis GC-2030 gas chromatograph with the HS-20 NX headspace sampler, the aroma compounds can be easily quantified without pretreatment such as derivatization. In addition, using inexpensive, readily available H2 as the carrier gas reduces analysis costs while maintaining high separation performance. Because the Nexis GC-2030 can be equipped with an optional hydrogen sensor, analyses using H2 carrier gas can be performed safely.</p><h3><strong>4. Thermo Fisher Scientific: “Outside the box” Raman spectroscopy: Remote measurements for bulk samples</strong></h3><ul><li>Technical note</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/remote_measurements_for_bulk_samples_tn1524_en_498225b670.pdf"><strong>Full PDF for download</strong></a></li></ul><p>The effectiveness of Raman spectroscopy depends, in general, on focusing the excitation laser onto the sample. However, there are many cases where a traditional spectrometer’s working distance is not sufficient to achieve this, in which case a focus-independent, long-distance collection proves invaluable. One potential application of this focus-independent “remote” measurement is high-throughput plastics recycling, where many differently sized plastics are passed along at a fixed distance and screened for specific material identification. Similarly, any potential use cases of samples inside a glove box or within a hazardous environment may benefit from long-distance collection, because the laboratory grade spectrometer can be kept clear of the sample enclosure while providing excellent spectral signal. It should be noted that each unique application comes with its own optical beam path and laser safety requirements.</p><p>In addition to this particular modality, the <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/2238"><strong>Thermo Scientific™ DXR3 Flex Raman Spectrometer</strong></a> provides excellent experimental versatility with micro scale, bulk sampling, and fiber probe collection modes also available. Shown below is a longdistance analytical setup in which the DXR3 Flex Raman spectrometer passes the unfocused laser beam through a quartz shielding window onto a polystyrene sample (Figure 1). The relationship between pathlength/sample mounting preparation and spectral signal is investigated below, to validate the use of a long-distance collection mode as a viable alternative to more traditional, focus-dependent analysis. It is worth mentioning the practice of standoff Raman spectroscopy, a technique designed to provide Raman data at distances ranging from 1 m to several hundred meters. However, these systems often require significantly different components than a standard Raman spectrometer, such as pulsed lasers, gated detectors, UV excitation wavelengths, and telescopic focusing elements.¹ The work described here performs measurements at a distance with a simple, off-the-shelf, benchtop spectrometer.</p><h4><strong>Practical use case: recycled plastic identification&nbsp;</strong></h4><p>One of the major benefits of this long-distance measurement technique is being able to handle samples of various sizes and thicknesses without needing to adjust the laser focus for specific samples. The following results simulate a potential use case where remote Raman spectroscopy is used to rapidly identify the plastic materials of various sizes. The samples were fixed at a 50 cm pathlength, and collection times were set at 10 s.</p><p>All three samples show clear and identifiable Raman signals. The plastic drum is identified as polyethylene, while the water bottle is a specific, BPA-free polycarbonate alternative. The plastic bag is multilayered, with signals from both polyethylene and polycarbonate, along with a visible fluorescence peak at 2150 cm-1. All of these different polymers are spectroscopically identifiable, and at a range of different sample thicknesses. These results provide an excellent view into the use of this technique on non-reference samples. This is just one example of a potential use for the long-distance collection mode, a mode which enables much greater versatility in experimental design and instrument placement.</p></div></div></div></div></div></div></section>

News from LabRulezGCMS Library - Week 18, 2026

<p><strong>Our Library never stops expanding. What are the most recent contributions to LabRulezGCMS Library in the week of 8th June 2026? Check out new documents from the field of the gas phase, especially GC and GC/MS techniques!</strong></p><blockquote><p><span style="font-size:20px;">👉 </span><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library"><span style="font-size:20px;"><strong>SEARCH THE LARGEST REPOSITORY OF DOCUMENTS ABOUT GCMS AND RELATED TECHNIQUES</strong></span></a></p></blockquote><blockquote><p><strong>👉 Need info about different analytical techniques?</strong> Peek into <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library"><strong>LabRulezLCMS</strong></a> or <a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/library"><strong>LabRulezICPMS</strong></a> libraries.</p></blockquote><p>This week we bring you application notes by <strong>Agilent Technologies </strong>and<strong> Shimadzu</strong>, poster by <strong>MDCW / William &amp; Mary </strong>and brochure by<strong> Thermo Fisher Scientific!</strong></p><h3><strong>1. Agilent Technologies: Analysis of Bisphenol A in PET Granules Using the </strong><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=10&amp;search=8890"><strong>Agilent 8890</strong></a><strong>/</strong><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=10&amp;search=5977C"><strong>5977C</strong></a><strong> GC/MS System</strong></h3><ul><li>Application note</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/an_bisphenol_a_pet_granules_gc_ms_system_5994_9240en_agilent_b9b78ea413.pdf"><strong>Full PDF for download</strong></a></li></ul><section><div><div><div><div><div><div><p>Polyethylene terephthalate (PET) is commonly used in the food and beverage industry, as it is easy to recycle. Contaminants in recycled PET, including acetaldehyde, benzene, limonene, and bisphenol A (BPA), can migrate from the packaging into the contents, potentially affecting the safety and quality of the products stored inside.<sup>1</sup> Monitoring these contaminants is crucial for ensuring the quality of recycled PET products, as they can affect the physical, chemical, and sensory properties of recycled PET, potentially leading to product defects or health concerns.<sup>1</sup> FSSAI officially permits the use of recycled PET (rPET) in food packaging, subject to strict safety and quality standards. This regulatory change was formalized through amendments notified in March 2025, effective immediately.<sup>2</sup> All recycled plastics used in food contact applications must comply with stringent overall and specific migration limits to ensure no harmful chemical transfer into food. The recycling processes require validated decontamination steps to reduce contaminants to safe levels. Manufacturers must certify their packaging materials under FSSAI guidelines.&nbsp;</p><p>GC/MS plays a critical role in assessing the safety and suitability of recycled plastics for food‑contact applications. The method adopted in this work demonstrates the use of an Agilent 8890 GC system coupled with an <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=10&amp;search=5977C"><strong>Agilent 5977C GC/MS system</strong></a> for quantification of BPA in PET granules.</p><h4><strong>Conclusion&nbsp;</strong></h4><p>This application note presents key strategies for the analysis of BPA in PET granules using GC/MS. The calibration used here ranged from 10 to 500 ng/mL, and the LOQ of the method was demonstrated at 500 ng/g for a PET sample. Repeatable results were found for six successive replicates of matrix-based standards at 100 ng/mL. Satisfactory recoveries were obtained for the tested matrix at 500 ng/g spiked concentration levels. Thus, this study demonstrates the applicability of this method for routine analysis of PET samples for identification and quantification of BPA.</p><h3><strong>2. MDCW / William &amp; Mary: Characterizing PqsE’s enzymatic activity in Pseudomonas aeruginosa by Volatile Organic Compound analysis with GC×GC-TOFMS</strong></h3><ul><li>Poster</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/Zimmermann_Nicolas_a9c80563a3.pdf"><strong>Full PDF for download</strong></a></li></ul><section><div><div><div><div><div><div><p>Pseudomonas aeruginosa is an opportunistic pathogen commonly associated with severe respiratory infections in immunocompromised patients. The pathogenic behaviors of P. aeruginosa are controlled by a cell-to-cell communication system called quorum sensing (QS). Many genes activated by QS include those responsible for forming biofilms and producing virulence factors. Interestingly, several virulence factors produced by P. aeruginosa are regulated by an interaction between a receptor, RhlR and a hydrolase, PqsE. Thus, the PqsE-RhlR interaction has become a target for antibiotic development and further characterization. Comprehensive two-dimensional gas chromatography paired with time-of-flight mass spectrometry (GC×GC-TOFMS) was chosen for metabolomic analysis as it is known for its high sensitivity and improved peak capacity. With GC×GC-TOFMS, the volatile organic compound (VOC), acetophenone, was discovered and utilized to measure dose-dependent inhibition of PqsE’s enzymatic activity in vivo by the small molecule inhibitor, Vorinostat. Furthermore, additional VOCs were identified that could add additional insight to PqsE’s function.</p><h4><strong>Experimental:</strong></h4><ul><li><strong>GC/MS:</strong> <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/1097"><strong>Pegasus BTX (LECO)</strong></a> with <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/82"><strong>LECO L-PAL3 Autosampler</strong></a></li><li><strong>Software:</strong> <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/348"><strong>ChromaTOF Tile</strong></a></li></ul><h4><strong>Summary</strong></h4><p>Eight VOCs identified that show statistically significant concentration differences between WT and D73A samples. The VOC acetophenone can be used to measure the enzymatic inhibition of PqsE in vivo. Vorinostat displayed a dose-dependent decrease in acetophenone levels.</p><h3><strong>3. Shimadzu: Extractable Study of Container Closure Pack Used to Store Oral Drug Product Using Dynamic Headspace Technique</strong></h3><ul><li>Application note</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/an_06_sip_gc_044_en_ef833b01f0.pdf"><strong>Full PDF for download</strong></a></li></ul><h5><strong>User Benefits</strong></h5><ul><li>ASSP and simultaneous Scan/MRM analysis facilitating accurate qualitative identification and quantitation at the same time.</li><li>Dynamic headspace enables concentrating the analytes in cold trap with multi-injection count and helps to achieve higher sensitivity overstatic headspace, especially for trace level quantitation.</li></ul><p>Extractable and leachable (E &amp; L) studies are becoming increasingly important in the pharmaceutical industry as it is a mandatory requirement from FDA during filing of the drug product. The purpose of E &amp; L studies is to identify and evaluate possible toxicological risks. In this study, the regulatory references aim to identify traces of potential chemical substances. These substances may be harmful to patients due to their toxicity or may impact the activity of the drug product. Hence, to ensure the safety and efficacy of the drug throughout itsshelf-life, E &amp; L studies play an important role.&nbsp;</p><h5><strong>What Are Extractables and Leachables?&nbsp;</strong></h5><p>Extractables are organic and inorganic chemical entities that are released from a pharmaceutical packaging/delivery system, packaging component, or packaging material of construction into an extraction solvent under laboratory conditions[1].&nbsp;</p><p>Leachables are foreign organic and inorganic chemical entities that are present in a packaged drug product because they have leached into the packaged drug product from a packaging/delivery system, packaging component, or packaging material of construction under normal conditions of storage and use or during accelerated drug product stability studies[1].</p><h4><strong>Methods of Analysis</strong></h4><p>In this method, fifteen standards were analyzed by <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=1&amp;search=GCMSTQ8050+NX"><strong>GCMSTQ8050 NX</strong></a> with <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=1&amp;search=HS-20+NX"><strong>HS-20 NX</strong></a> (Trap) autosampler. For the method suitability, several important parameters like system suitability, linearity and precision were performed.&nbsp;</p><h4><strong>Conclusion</strong>&nbsp;</h4><p>The chromatographic profile of solvent reflux experiment shows higher number of extractables than aqueous incubation. Furthermore, in aqueous incubation, the content of extractables is well below the AET level. Since, placebo of the ophthalmic drug product is completely aqueous, CCP used in the analysis is totally safe and can be used for the storage of Penicillin V.&nbsp;</p><p>Shimadzu’s GCMS-TQ provides high scan speed of 20000 amu/sec with ASSP technology enabling simultaneous SCAN/MRM analysis which is crucial in E&amp;L study.&nbsp;</p><p>Generally, if the drug product falls under parenteral and oral drug product (PODP), evaluation threshold will be at higher side due to having wider SCT. However, AET for Penicillin V was at too low to evaluate with liquid injection and static headspace technique. This has been proved with the trap headspace technology.&nbsp;</p><p>To analyze the complete extractable profile with the sample screening is only possible with dynamic headspace as most of the extractables were not detected in the injection acquired with static headspace.</p><h3><strong>4. Thermo Fisher Scientific: </strong><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/2419"><strong>Thermo Scientific™ Orbitrap Exploris™ GC S Mass Spectrometer</strong></a></h3><ul><li>Brochure</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/br_004035_gc_orbitrap_exploris_gc_s_enviro_br004035_na_en_b1fad7f3af.pdf"><strong>Full PDF for download</strong></a></li></ul><p>The <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/2419"><strong>Thermo Scientific Orbitrap Exploris GC S</strong></a> is a high-resolution GC-MS system designed specifically for environmental and food safety laboratories performing analysis of persistent organic pollutants (POPs). Combining Orbitrap high-resolution accurate-mass (HRAM) technology with the proven Advanced Electron Ionization (AEI) source, the platform delivers exceptional sensitivity, selectivity, and robustness for demanding applications such as dioxins, dioxin-like PCBs, PFAS, pesticides, and emerging contaminants. The system is engineered to meet regulatory requirements while supporting multiple analytical workflows on a single instrument.</p><p>For dioxin and POPs analysis, the Orbitrap Exploris GC S offers performance traditionally associated with high-resolution magnetic sector instruments while providing a more streamlined and user-friendly workflow. The instrument achieves ultra-trace sensitivity, excellent repeatability, and regulatory-compliant mass resolution, supported by dedicated solutions including the TRACE Dioxin column, <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/422"><strong>TriPlus RSH SMART</strong></a> autosampler, and Chromeleon Dioxin HRAM eWorkflow software. Automated method templates, built-in quality control checks, and compliance-ready reporting simplify implementation and routine operation, enabling laboratories to increase throughput while maintaining confidence in analytical results.</p><p>The platform also excels in pesticide screening and quantitation across complex food and environmental matrices. High-resolution full-scan acquisition, wide dynamic range, accurate-mass measurements, isotope pattern confirmation, and extensive spectral library matching allow confident identification and quantitation of hundreds of compounds in a single analysis. The ability to perform retrospective data analysis enables laboratories to answer new regulatory or research questions without reinjecting samples, providing flexibility for evolving analytical requirements.</p><p>Supporting the mass spectrometer is a complete analytical ecosystem that includes Chromeleon Chromatography Data System for compliant quantitation workflows, Compound Discoverer software for advanced unknown identification and statistical analysis, the modular <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/483"><strong>TRACE 1600 Series GC</strong></a>, and the <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/422"><strong>TriPlus RSH SMART robotic autosampler</strong></a>. Together, these components provide a highly automated, future-ready platform that maximizes uptime, simplifies maintenance through NeverVent and modular GC technologies, and delivers reliable HRAM data for both routine monitoring and advanced environmental research.</p></div></div></div></div></div></div></section></div></div></div></div></div></div></section>

News from LabRulezGCMS Library - Week 24, 2026

<p><strong>This study describes the development and validation of a dual-column, dual-detector HS-GC-FID/FID method for the forensic analysis of ethanol and other low-molecular-weight volatile compounds in biological samples. The method demonstrated excellent linearity, low detection limits, high precision, and accuracy, and was successfully verified through international proficiency testing.</strong></p><p>In addition to routine forensic application, the study reviews current practices in forensic alcohol analysis and highlights the lack of globally harmonized analytical standards. The authors propose essential methodological recommendations to improve the reliability and evidential value of ethanol determination in forensic toxicology.</p><blockquote><h4><strong>The original article</strong></h4><h4><a target="_blank" rel="noopener noreferrer" href="https://www.mdpi.com/2039-4713/16/3/80"><strong>Dual-Column HS-GC-FID/FID Method for In-Depth Analysis of Low-Molecular-Weight Volatile Alcohols in Postmortem Biological Material&nbsp;</strong></a></h4><p>Paweł Szpot, Olga Wachełko, Kaja Tusiewicz and Marcin Zawadzki</p><p>J. Xenobiot. 2026, 16(3), 80</p><p><a target="_blank" rel="noopener noreferrer" href="https://doi.org/10.3390/jox16030080">https://doi.org/10.3390/jox16030080</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><div><p>The determination of low-molecular-weight volatile alcohols in <span>postmortem</span> material using headspace gas chromatography (HS-GC) is routinely performed in forensic laboratories. These analyses are important not only for law enforcement agencies in the broad sense, but also for insurance companies that decide on the payment of compensation under insurance policies. Typically, routine determination of alcohols such as methanol, ethanol, isopropanol, n-propanol, and n-butanol is sufficient to establish whether death occurred as a result of poisoning with these substances. In forensic toxicology practice, however, there are also situations in which the determination of additional chemical compounds in biological material proves to be essential. One such compound is acetone, the determination of which is crucial not only in cases of acetone or isopropanol poisoning (since acetone is a metabolite of the aforementioned alcohol) [<a target="_blank" rel="noopener noreferrer" href="https://www.mdpi.com/2039-4713/16/3/80#B1-jox-16-00080">1</a>], but also in the diagnosis of ketosis caused by diabetes, hypothermia, or starvation [<a target="_blank" rel="noopener noreferrer" href="https://www.mdpi.com/2039-4713/16/3/80#B2-jox-16-00080">2</a>]. Criminal cases can be complex, and therefore, to achieve a better understanding of the circumstances preceding death, toxicological analyses are sometimes extended to also include other compounds, such as acetaldehyde [<a target="_blank" rel="noopener noreferrer" href="https://www.mdpi.com/2039-4713/16/3/80#B3-jox-16-00080">3</a>].</p><p><span>Postmortem</span> blood toxicological analysis is of particular importance because it plays a key role in determining the cause of death, especially in cases of unexplained sudden death and deaths occurring under suspicious circumstances. Even a simple screening for volatile chemical compounds can, at an early stage, allow determination of whether death resulted from poisoning or was a consequence of an underlying disease suffered by the deceased (e.g., untreated diabetes) [<a target="_blank" rel="noopener noreferrer" href="https://www.mdpi.com/2039-4713/16/3/80#B4-jox-16-00080">4</a>].</p><p>One of the fundamental assumptions in forensic toxicological investigations is that their results must have evidential value and withstand scrutiny in court. Only such results can be used, for example, to reconstruct the circumstances preceding death, determine the time of substance intake or the dose of a toxic agent, or assess whether the deceased was intoxicated. This is particularly important in cases of traffic accidents, occupational accidents, drownings, domestic violence, and deaths occurring during police custody. It is worth emphasizing that the interpretation of <span>postmortem</span> toxicological results requires particular caution due to the multitude of “confounding” factors, such as interindividual variability, substance stability, endogenous formation, the postmortem interval (PMI), and the circumstances of death. To avoid introducing additional variables that could further complicate interpretation, the applied analytical method must be reliable, i.e., accurate, selective, resistant to interference, and preferably verified through independent proficiency testing [<a target="_blank" rel="noopener noreferrer" href="https://www.mdpi.com/2039-4713/16/3/80#B5-jox-16-00080">5</a>].</p><p>In gas chromatographic analysis of low-molecular-weight alcohols, either direct injection or the headspace technique is employed [<a target="_blank" rel="noopener noreferrer" href="https://www.mdpi.com/2039-4713/16/3/80#B6-jox-16-00080">6</a>]. In the past, even highly invasive approaches were used, such as the direct injection of whole blood into the gas chromatograph injector [<a target="_blank" rel="noopener noreferrer" href="https://www.mdpi.com/2039-4713/16/3/80#B7-jox-16-00080">7</a>]. However, the headspace technique has become the most widely used technique for the determination of alcohols in forensic laboratories. This preference can be attributed to several well-established advantages, most notably that the method allows the sample to be analyzed with minimal or no preparatory steps, irrespective of the biological matrix (e.g., without extraction or protein precipitation). Additional benefits include practically negligible matrix effects, elimination of the need for inlet liners, thereby minimizing the risk of contamination or carryover within the analytical system, and reduced deterioration of the chromatographic column compared with direct injection.</p><p>However, it should be noted that in the context of postmortem samples (particularly those collected from putrefied cadavers), the impact of decomposition on analyte partitioning cannot be precisely assessed. While headspace analysis generally exhibits negligible matrix effects, pre-death specimens from the same individual are rarely available for direct comparison, making it difficult to determine the extent to which postmortem changes might influence measurements. Moreover, the blood samples are subjected to multiple dilutions with an internal standard, which further minimizes potential matrix effects.</p><p>Despite numerous established methods for the determination of volatile alcohols in postmortem biological samples, current standard approaches often face limitations that can compromise forensic reliability. Single-column analyses may be prone to co-elution and interferences from structurally similar compounds, while reliance on a single detector increases the risk of undetected fluctuations and errors. Additionally, inappropriate selection of internal standards and postmortem formation of endogenous alcohols and other volatile compounds can further bias quantification. These issues highlight a critical gap, as widely adopted methods that integrate redundant analytical controls with validated procedures to minimize errors and ensure evidential reliability remain limited.</p><p>The aim of this study was to develop a method for the determination of methanol, acetone, ethanol, n-propanol, isopropanol, and n-butanol using headspace gas chromatography with dual columns and dual-flame ionization detectors. The practical applicability of the method was demonstrated using authentic forensic samples, including putrefaction fluid and antemortem blood. This study addresses the aforementioned gap by employing a dual-column/dual-FID approach, which allows cross-verification across two independent chromatographic conditions, thereby enhancing both the accuracy and reproducibility of forensic alcohol analysis. Furthermore, this paper aims to draw the attention of toxicologists worldwide to several critical factors that can significantly influence measured ethanol concentrations, potentially leading to legal and financial consequences, such as denial of compensation due to falsely elevated ethanol levels.</p><h4><strong>2. Materials and Methods</strong></h4><h5><strong>2.4. Apparatus</strong></h5><p>A <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=1&amp;search=2010"><strong>Shimadzu GC-2010</strong></a> Plus AF IVD system (Kyoto, Japan), fitted with an advanced flow controller (AFC), a split/splitless (SPL) inlet, and two flame ionization detectors (FID), was employed. Samples were processed and introduced via a <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=1&amp;search=HS-20"><strong>Shimadzu HS-20 static headspace autosampler</strong></a> (Kyoto, Japan), with transfer to the GC through a single SPL inlet. The HS effluent was split equally (1:1) using a SilFlow<sup>®</sup> microfluidic platform (SHI-980-10593, Trajan, Ringwood, VIC, Australia) and directed onto two capillary columns: <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=50&amp;search=Zebron-BAC1"><strong>Zebron-BAC1</strong></a> (30 m × 0.32 mm i.d., 1.8 μm film; Phenomenex, Torrance, CA, USA) and Zebron-BAC2 (30 m × 0.32 mm i.d., 1.2 μm film; Phenomenex, Torrance, CA, USA). Each column fed an independent FID channel, allowing concurrent acquisition from both separations. Headspace settings and chromatographic conditions for alcohol congener analysis followed those reported previously in [<a target="_blank" rel="noopener noreferrer" href="https://www.mdpi.com/2039-4713/16/3/80#B8-jox-16-00080">8</a>].</p><h4><strong>3. Results</strong></h4><p>Validation results are shown in <a target="_blank" rel="noopener noreferrer" href="https://www.mdpi.com/2039-4713/16/3/80#table_body_display_jox-16-00080-t002">Table 2</a>. All presented values fall within the acceptable range for toxicological analysis of biological materials, in accordance with the recommendations of the German Society of Toxicological and Forensic Chemistry (GTFCh) [<a target="_blank" rel="noopener noreferrer" href="https://www.mdpi.com/2039-4713/16/3/80#B10-jox-16-00080">10</a>]. Quality-control samples were prepared at three concentrations (low, medium, and high relative to the calibration range) by spiking blank samples. Relative error (RE) values within ±15% and precision expressed as relative standard deviation (RSD) ≤ 15% were considered acceptable, in accordance with GTFCh recommendations. The method, developed in 2019, has been subjected to international proficiency testing for ETB Ethanol in blood (ARVECON) and has consistently achieved positive results in each test. Additionally, the developed method for the determination of ethyl alcohol in blood was evaluated and achieved positive results in other proficiency tests, namely: the AXIO LGC Proficiency Testing Scheme in Drugs in blood Quantitative analyte selection, PT-TX-BLD (accreditation ISO/IEC 17043) (LGC Group Limited, Guildford, UK). Furthermore, the HS-GC-FID/FID method has been successfully implemented for routine toxicological analysis in our laboratory during the past 6 years.&nbsp;</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/J_Xenobiot_2026_16_3_80_Table_2_Validation_results_for_six_quantified_volatile_compounds_methanol_ethanol_acetone_isopropanol_n_propanol_and_n_butanol_64ddd30e8d.jpg" alt="J. Xenobiot. 2026, 16(3), 80: Table 2. Validation results for six quantified volatile compounds: methanol, ethanol, acetone, isopropanol, n-propanol, and n-butanol. " srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_J_Xenobiot_2026_16_3_80_Table_2_Validation_results_for_six_quantified_volatile_compounds_methanol_ethanol_acetone_isopropanol_n_propanol_and_n_butanol_64ddd30e8d.jpg 180w," sizes="100vw" width="1238" height="1073"></p><p>Chromatograms of all compounds analyzed using the presented method, collected on two columns (Zebron ZB-BAC1 and Zebron ZB-BAC2), are shown in <a target="_blank" rel="noopener noreferrer" href="https://www.mdpi.com/2039-4713/16/3/80#fig_body_display_jox-16-00080-f001">Figure 1</a>. During routine toxicological examinations, we analyzed various biological fluids, including standard matrices such as whole blood, serum, plasma, vitreous humor, and urine, as well as less commonly studied matrices such as bile, putrefaction fluid, and gastric contents.&nbsp;</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/J_Xenobiot_2026_16_3_80_Figure_1_Chromatograms_of_ISTD_and_LOQ_of_volatile_compounds_obtained_from_two_columns_3826b6b870.jpg" alt="J. Xenobiot. 2026, 16(3), 80: Figure 1. Chromatograms of ISTD and LOQ of volatile compounds obtained from two columns (Zebron ZB-BAC1 and Zebron ZB-BAC2) and two flame ionization detectors. The retention time of tert-butanol (ISTD) on the first column was 2.848, and on the second it was 3.131. " srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_J_Xenobiot_2026_16_3_80_Figure_1_Chromatograms_of_ISTD_and_LOQ_of_volatile_compounds_obtained_from_two_columns_3826b6b870.jpg 236w," sizes="100vw" width="1600" height="1056"></p><p>Chromatograms from representative authentic cases are shown in <a target="_blank" rel="noopener noreferrer" href="https://www.mdpi.com/2039-4713/16/3/80#fig_body_display_jox-16-00080-f002">Figure 2</a>, including putrefaction fluid (containing 0.4‰ of ethanol) compared with a standard whole blood sample containing 1.38‰ ethanol.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/J_Xenobiot_2026_16_3_80_Figure_2_A_Chromatograms_of_putrefaction_fluid_with_ethanol_concentration_of_0_4_B_chromatograms_of_antemortem_blood_sample_with_ethanol_concentration_of_1_38_fe782ce3d1.jpg" alt="J. Xenobiot. 2026, 16(3), 80: Figure 2. (A) Chromatograms of putrefaction fluid (with ethanol concentration of 0.4‰); (B) chromatograms of antemortem blood sample (with ethanol concentration of 1.38‰). Results were provided for both columns: Zebron ZB-BAC1 and Zebron ZB-BAC2." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_J_Xenobiot_2026_16_3_80_Figure_2_A_Chromatograms_of_putrefaction_fluid_with_ethanol_concentration_of_0_4_B_chromatograms_of_antemortem_blood_sample_with_ethanol_concentration_of_1_38_fe782ce3d1.jpg 245w," sizes="100vw" width="1600" height="453"></p><h4><strong>5. Conclusions</strong></h4><p>The findings presented in this study demonstrate that reliable forensic determination of ethanol and other volatile compounds requires a comprehensive analytical strategy that extends beyond routine instrumental analysis. Despite the long-standing use of alcohol determinations in forensic practice, significant methodological limitations persist, particularly with respect to selectivity, internal standard selection, and control of pre-analytical and analytical variables. Based on a critical evaluation of currently published methods and supported by experimental evidence and authentic forensic casework, several key methodological principles emerge as essential for ensuring the evidential reliability of ethanol analysis in forensic toxicology. These principles are summarized below:</p><div><ul><li>Using two columns with different polarities combined with two detectors.</li><li>Avoiding internal standards such as n-propanol, n-butanol, and other substances that are formed <span>postmortem</span> in forensic investigations.</li><li>Utilizing tert-butanol as an internal standard in forensic toxicological practice.</li><li>Analysis of quality-control (QC) concentrations defined by law for DUI threshold limits, with verification that precision and accuracy remain within acceptable ranges.</li><li>Ensuring that sample preparation is performed in facilities free from exposure to airborne organic solvent vapors, particularly methanol and ACN (which are routinely used for protein precipitation in other toxicological analyses).</li><li>Preparation of analytical batches including two replicates of each sample, analyzed in a forward- and reverse-order sequence (e.g., samples 1–5 followed by 5–1) to verify analytical consistency.</li><li>Verification of internal standards and blank samples in each batch to ensure the absence of contamination during the pre-analytical phase.</li><li>Ensuring compliance with the acceptance criterion of a maximum 5% deviation between results, based on four measurements per sample.</li><li>Careful chromatographic evaluation and critical assessment of peak shape, symmetry, and resolution to minimize the risk of undetected interferences, particularly when using detectors such as FID, where retention time is the sole discriminating parameter.</li><li>Routine performance of independent proficiency tests to assess whether the method meets required accuracy and precision standards.</li><li>Biological fluids intended for forensic toxicology testing should be collected in tubes containing sodium fluoride (NaF) and stored under controlled conditions in a refrigerator maintained at 2–8 °C.</li></ul></div></div>

Dual-Column HS-GC-FID/FID Method for In-Depth Analysis of Low-Molecular-Weight Volatile Alcohols in Postmortem Biological Material

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