<p><strong>A method for fast determination of hydrogen isotope ratios in aqueous solutions was developed using Fourier transform infrared (FTIR) spectroscopy. By analyzing the bending vibrations of water molecules, isotopic mixtures of H2O and D2O (0–100% D2O) were examined under various conditions to evaluate stability, repeatability, and accuracy.</strong></p><p>The results showed strong agreement with simulated equilibrium constants (average deviation ~1%) when accounting for HDO formation. The high sensitivity of molecular bending vibrations (~0.5%) confirmed FTIR spectroscopy as a reliable, rapid assay technique for distinguishing isotopic variations in water, offering an accurate approach for assessing hydrogen isotope composition.</p><blockquote><h4><strong>The original article</strong></h4><h4><a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/10.1021/acsomega.5c01180"><strong>Rapid Identification of Hydrogen Isotopes in Water Mixtures by FTIR Spectroscopy</strong></a></h4><p>Dankun Yang, Norbert Wegrzynowski, Alicja Szczepanska, David Oliver, Keith R. Hallam, and Thomas B. Scott*</p><p>ACS Omega 2025, 10, 24, 25801–25809</p><p><a target="_blank" rel="noopener noreferrer" href="https://doi.org/10.1021/acsomega.5c01180">https://doi.org/10.1021/acsomega.5c01180</a></p><h6>licensed under <a target="_blank" rel="noopener noreferrer" href="https://creativecommons.org/licenses/by/4.0/"><strong>CC-BY 4.0</strong></a></h6></blockquote><p><strong>Selected sections from the article follow. Formats and hyperlinks were adapted from the original.</strong></p><p>Detection of protium (H) and its heavier isotopes (deuterium (D) and tritium (T)) is required in biological analysis, <a href="javascript:void(0);">(1−3)</a> the nuclear industry, <a href="javascript:void(0);">(4−7)</a> and other isotopic applications <a href="javascript:void(0);">(8−10)</a> routinely. One of the essential reasons for isotopic detection in these areas is to ensure that the deuterium or tritium content in the required sample or solution is quantitatively under control. This is especially so not only for CANDU reactors, which build up T<sub>2</sub>O in the moderator (D<sub>2</sub>O) after a certain period of operation <a href="javascript:void(0);">(11,12)</a> but also for potential fusion fuel storage (D/T mixtures) and waste processing in fusion power plants. <a href="javascript:void(0);">(13−16)</a> This specific requirement of determining the relative abundance of mixed hydrogen isotopes can be achieved by infrared (IR) spectroscopy. Fourier transform infrared (FTIR) spectroscopy identifies the isotopic bonds based on the difference in adsorption wavelength of the vibrational motions. Assuming atoms in the molecules are under harmonic oscillation, the IR adsorption wavenumber of the congeneric chemical bond highly depends on the mass of the atoms comprising the bond, which leads to distinguishable responses between protium, deuterium, and tritium bonds in the compounds. <a href="javascript:void(0);">(17−19)</a> Profiting from that, IR spectroscopy has been applied for deuterium detection in aqueous solutions for decades, particularly for identifying D<sub>2</sub>O in H<sub>2</sub>O solutions. <a href="javascript:void(0);">(20−23)</a> Two different vibrations can be detected and used to determine the isotopic concentration by IR analysis for the H<sub>2</sub>O/D<sub>2</sub>O mixtures: asymmetric stretching of the O–H (3750 cm<sup>–1</sup> – 2750 cm<sup>–1</sup>)/the O–D (2750 cm<sup>–1</sup>–2000 cm<sup>–1</sup>) and bending (scissoring) of the H–O–H (1850 cm<sup>–1</sup>–1500 cm<sup>–1</sup>)/D–O–D (1250 cm<sup>–1</sup>–1000 cm<sup>–1</sup>)/H–O–D (1500 cm<sup>–1</sup>–1250 cm<sup>–1</sup>). <a href="javascript:void(0);">(19,24−26)</a></p><p>Recently, it was noted that using the only bending motion of the water molecules with sharper responses than that of the stretching motions can lead to more accurate results in determining H<sub>2</sub>O/D<sub>2</sub>O compositions as compared to using the stretching motions which sometimes can saturate beyond the maximum limit of detection. <a href="javascript:void(0);">(27−30)</a> However, research into quantitative analysis and simulation of the isotopic composition in H<sub>2</sub>O/D<sub>2</sub>O mixtures using bending motions in FTIR spectroscopy is still limited. Here, we introduce a rapid analytical method for identifying the isotopic composition of isotopically mixed water based on the measurement of the relative intensity of the bending peaks from the absorbance mode of FTIR spectroscopy. The intensities of the adsorption bands in the IR spectrum are determined by the absorbability of the bond, the pathway of IR, and the concentration of the bond in the tested sample. Absorbability is also known as the absolute measure of IR absorbance intensities of the band, while the maximum absorbability can be regarded as the concentration of the specific vibration in the sample. <a href="javascript:void(0);">(31−34)</a> By applying our method, we can simplify the operation and calculation process for determining the isotopic concentration in an H<sub>2</sub>O/D<sub>2</sub>O mixture, thereby offering a rapid means of measuring isotopic change after accounting for the equilibrium kinetics <a href="javascript:void(0);">(23)</a> of hydrogen bonds in the aqueous solution with better accuracy compared to peak-area. <a href="javascript:void(0);">(19,26,28)</a></p><p>Here, we will demonstrate how data generated from FTIR spectroscopy show excellent agreement with theoretical calculations of isotopic concentrations in water mixtures under equilibrium conditions, proving that using the maximum intensity of the different bending vibrations can offer a reliable measurement for the isotopic concentration and sensitivity in detecting isotopic variation.</p><h4><strong>Experimental Methods</strong></h4><h5><strong>Fourier Transform Infrared Spectroscopy</strong></h5><p>The FTIR spectrometer used in the experiments was a <strong>mid-IR spectrometer </strong>(4000 cm<sup>–1</sup>–400 cm<sup>–1</sup>; <a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/library?mainauthorItems=4&amp;search=Spectrum+Two+FT-NIR"><strong>Spectrum Two</strong></a>, PerkinElmer, USA). The molar absorptivity of H<sub>2</sub>O and D<sub>2</sub>O undergoing bending motion is 21.8 ± 0.3 M<sup>–1</sup>cm<sup>–1</sup> and 17.4 ± 0.2 M<sup>–1</sup> cm<sup>–1</sup>, respectively, in the mid-IR range at 25 °C, with an optical cell path length of around 3.6 μm for H<sub>2</sub>O and 4.5 μm for D<sub>2</sub>O. <a href="javascript:void(0);">(35,36)</a></p><p>For each measurement, a background was taken and removed from the sample analysis; the same amount of 0.02 mL samples was dropped on the detection plate to ensure that the solution fully covered the sample detector with enough IR transmitted through the sample. Experiments were duplicated to ensure the accuracy. Each bond’s (like H–O–H, D–O–D, or H–O–D) bending motion offers an identical response in the same IR source, and the environment of the liquid can cause slight shifting in peak position but the influence of the existence of H–O–D on the intensity of H–O–H and D–O–D is regarded as identical since half of the molecule is from H<sub>2</sub>O and rest of them is from D<sub>2</sub>O.</p><p>Spectra were first analyzed using software provided by the FTIR spectrometer supplier (PerkinElmer Spectrum Two), but further data analysis was performed using Origin Lab software. The baselines for the spectra were corrected before normalization and the proportion in 100% D<sub>2</sub>O and 100% H<sub>2</sub>O (0% D<sub>2</sub>O) solution was considered to be 1 and 0, respectively, for subsequent calculations of isotope proportions. By taking pure H<sub>2</sub>O and pure D<sub>2</sub>O as the standard for 100% H<sub>2</sub>O and 0% H<sub>2</sub>O, we can convert the intensity of each H–O–H peak in the series into concentrations and enable comparison of the specific peak H–O–H between the spectra. The proportion calculation for measured HDO was based on the amounts of H<sub>2</sub>O and D<sub>2</sub>O generated from the bending motion of the FTIR spectrum.</p><h4><strong>Results and Discussion</strong></h4><h5><strong>Analysis of Hydrogen Isotope Mixtures in an Organic Environment</strong></h5><p>An investigation of the influence of the solvent environment on the FTIR signal response of hydrogen isotope mixtures was accomplished by adding an organic solvent without free hydrogen or hydroxide groups to the pure water mixture and collecting the equilibrium spectra of the solutions at room temperature. The particular solvent (CD<sub>3</sub>CN) was chosen as it is not considered to be able to react with either D<sub>2</sub>O or H<sub>2</sub>O and is stable at experimental temperatures. By adding the same amount of solvent into the different test solutions, the intensities of the solvent peaks could be controlled. As shown in <a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/10.1021/acsomega.5c01180#fig4">Figure 4</a>a, the isotopic hydrogen fractions calculated from the peak intensities of the bending vibration still offered high agreement with the theoretical curves. According to the recorded spectra (<a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/10.1021/acsomega.5c01180#fig4">Figure 4</a>b), the presence of the solvent did not cause an increase in the signal background, especially compared with H<sub>2</sub>O, which potentially reduced the deviation from the theoretical value. Moreover, the location of the vibration peaks from CD<sub>3</sub>CN was not in the measurement range of the bending motions of H<sub>2</sub>O or D<sub>2</sub>O, further reducing any error that adding the solvent may cause. This result suggests that the method can be applied for quantitative analysis of hydrogen isotope ratios in solvent/water mixtures if the solvent has FTIR-observable peak positions suitably distanced from the hydrogen bonds and is stable in aqueous environments.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/ACS_Omega_2025_10_24_25801_25809_Figure_4_a_Equilibrium_fraction_of_simulated_and_measured_H2_O_and_D2_O_4135bfde2d.jpg" alt="ACS Omega 2025, 10, 24, 25801–25809: Figure 4. (a) Equilibrium fraction of simulated and measured H2O and D2O. (b) FTIR absorbance of H2O/D2O mixtures with CDCN3 as a standard solvent in terms of the initial concentration of D2O at room temperature." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_ACS_Omega_2025_10_24_25801_25809_Figure_4_a_Equilibrium_fraction_of_simulated_and_measured_H2_O_and_D2_O_4135bfde2d.jpg 245w," sizes="100vw" width="1780" height="660"></p><p>To reduce the potential influence caused by the infrared waves penetrating through the sample, ATR-FTIR (attenuated total reflectance-FTIR) <a href="javascript:void(0);">(44)</a> was also applied to the test mixture (<a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/suppl/10.1021/acsomega.5c01180/suppl_file/ao5c01180_si_001.pdf">Figure S5</a>). However, the diamond detector, which is an intrinsic part of the instrument, reduced the signal-to-noise ratio significantly around 2000 cm<sup>–1</sup> influencing the background reading in the spectra. Moreover, limited by the refractive index of the liquid sample, the IR cannot penetrate through the required volume of liquid D<sub>2</sub>O resulting in a misreading of intensities for the stretching peak. Thus, the research presented here has focused solely on standard FTIR analysis for all of the measurements, and we discount ATR-FTIR as being less efficient for the same measurements.</p><h5><strong>Sensitivity of FTIR Analysis for Hydrogen Isotope Verification</strong></h5><p>To determine the sensitivity and limitations of the FTIR technique in detecting proportional variations of H<sub>2</sub>O/D<sub>2</sub>O mixtures, measurement of five different D<sub>2</sub>O/H<sub>2</sub>O mixtures from 43.56%–45.71% D<sub>2</sub>O (with ∼0.5% isotopic increase per solution) was carried out at room temperature. For each mixture, measurements were made in triplicate to ensure accuracy of the generated spectra, as shown in <a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/10.1021/acsomega.5c01180#fig5">Figure 5</a>.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/ACS_Omega_2025_10_24_25801_25809_Figure_5_a_FTIR_spectra_of_43_45_71_D2_O_d35eaf283e.jpg" alt="ACS Omega 2025, 10, 24, 25801–25809: Figure 5. (a) FTIR spectra of 43%–45.71% D2O (43% in black, 43.56% in red, 44.12% in blue, 44.66% in green, 45.19% in purple, 45.71% in orange; * stands for the first duplication experiment in dash line, ** stands for the second duplication with dash-dot line). (b) Emphasized H2O peak (at around 1650 cm–1) of 43%–45.71% D2O. (c) Emphasized D2O peak (at around 1211 cm–1) of 43%–45.71% D2O." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_ACS_Omega_2025_10_24_25801_25809_Figure_5_a_FTIR_spectra_of_43_45_71_D2_O_d35eaf283e.jpg 163w," sizes="100vw" width="1314" height="1253"></p><p>The HDO peak shown at 1450 cm<sup>–1</sup> was identical for all solutions from 43.56%–45.71% D<sub>2</sub>O, indicating that the bending motion for HDO was unsuitable for detecting small variations in hydrogen isotope ratios in the liquid mixture, as also proved in the former experiments (<a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/10.1021/acsomega.5c01180#fig5">Figure 5</a>a). Unlike the HDO bending vibration, the IR peaks associated with the bending motions of the H<sub>2</sub>O and D<sub>2</sub>O molecules resulted in a clear and measurable intensity difference with changes in the D<sub>2</sub>O concentration between samples (<a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/10.1021/acsomega.5c01180#fig5">Figure 5</a>b,c). Repeat measurements confirm the stability and reliability of using the intensity change in these vibrational peaks to represent the proportional (isotopic density) increase. Using the equilibrium fraction of the 43% D<sub>2</sub>O solution as a reference, equilibrium fractions of the 43.56%–45.71% D<sub>2</sub>O solutions can be calculated (<a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/10.1021/acsomega.5c01180#tbl3">Table 3</a>) suggesting a good agreement among the measurements. For example, the average calculated equilibrium fractions of D<sub>2</sub>O and H<sub>2</sub>O for 43.56% D<sub>2</sub>O solution were 21.78 ± 0.01% and 33.35 ± 0.04%, respectively.</p><h4><strong>Conclusions</strong></h4><p>In conclusion, FTIR spectroscopy has been demonstrated as an effective technique for determining the ratios of hydrogen isotopes in water mixtures. FTIR results suggested a close agreement of measurements with theoretical analysis based on equilibrium kinetics. The method was proven reliable in estimating the isotopic ratio from 0 °C up to room temperature under different chemical environments with a relatively low standard deviation (average deviation ≤1%), suitable for industrial application. Benefiting from the sensitivity of the H<sub>2</sub>O and D<sub>2</sub>O bending response in FTIR spectroscopy, it is possible to detect small isotopic variations (0.5%) by converting the measured peak intensity change to the fractional ratio of the aqueous solution. This method offers a rapid and practicable way of detecting hydrogen isotopic variations in water mixtures that would be suitable for research and industrial applications that require in situ isotopic determination. For example, FTIR spectroscopy could be applied in situ to a water-based tritium scrubbing plant (i.e., CANDU) to help measure the accumulation rate of T<sub>2</sub>O in cascades of water bubblers.</p>

Rapid Identification of Hydrogen Isotopes in Water Mixtures by FTIR Spectroscopy

<p><strong>Our Library never stops expanding. What are the most recent contributions to LabRulezGCMS Library in the week of 25th August 2025? Check out new documents from the field of the gas phase, especially GC and GC/MS techniques!</strong></p><blockquote><p><span style="font-size:20px;">👉 </span><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library"><span style="font-size:20px;"><strong>SEARCH THE LARGEST REPOSITORY OF DOCUMENTS ABOUT GCMS AND RELATED TECHNIQUES</strong></span></a></p></blockquote><blockquote><p><strong>👉 Need info about different analytical techniques?</strong> Peek into <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library"><strong>LabRulezLCMS</strong></a> or <a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/library"><strong>LabRulezICPMS</strong></a> libraries.</p></blockquote><p>This week we bring you application notes by <strong>Agilent Technologies </strong>and <strong>Shimadzu!</strong></p><h3><strong>1. Agilent Technologies: A More Sustainable Analysis of Ethylene Oxide and 1,4-Dioxane</strong><br><strong>in Surfactants with Hydrogen Carrier Gas&nbsp;</strong></h3><p><strong>Using an Agilent </strong><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=10&amp;search=5977B+GC%2FMSD"><strong>5977B GC/MSD</strong></a><strong> with an Agilent HydroInert Source</strong></p><ul><li>Application note</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/an_ethylene_oxide_1_4_dioxane_surfactants_hydrogen_carrier_gas_5994_8335en_agilent_886a988649.pdf"><strong>Full PDF for download</strong></a></li></ul><p>EO and 1,4-dioxane are key industrial chemicals, frequently found in the production of surfactants. During alkoxylation processes, residual raw materials or byproducts, such as EO and 1,4-dioxane, may remain in the final surfactant product (Figure 1). Although manufacturers have made significant strides in reducing these byproducts, increasing regulatory scrutiny on EO and 1,4-dioxane underscores the need for precise analytical methods to detect these compounds at low concentrations.1–4 Thus, there is an urgent need to develop methods that can accurately quantify these compounds at levels as low as 0.1 ppm in consumer products.</p><p>This study presents a method for the detection of EO and 1,4-dioxane using GC/MS with an HS sampler and a HydroInert source for hydrogen carrier gas. The use of hydrogen instead of helium not only addresses the global helium shortage but also ensures excellent sensitivity and linearity, while maintaining the integrity of the analytical process. The HydroInert source further eliminates chemical reactions often associated with hydrogen in mass spectrometry, offering a sustainable and reliable solution. The method developed in this study successfully quantifies both EO and 1,4-dioxane at the low concentrations required by current regulations, offering an accurate, reliable approach for compliance in surfactant manufacturing.</p><h4><strong>Experimental&nbsp;</strong></h4><p>This work was carried out using an Agilent <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=10&amp;search=7890+GC"><strong>7890 GC</strong></a> with helium carrier gas and an Agilent <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=10&amp;search=8890+GC"><strong>8890 GC</strong></a> with hydrogen carrier gas. Both GC systems were configured with an Agilent <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=10&amp;search=5977B+GC%2FMSD"><strong>5977B GC/MSD</strong></a> and <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=10&amp;search=PAL3+autosampler"><strong>PAL3 autosampler</strong></a> for headspace sampling. For the analysis using hydrogen carrier gas, the GC/MSD was fitted with a HydroInert source. The HydroInert source produces spectra in hydrogen that closely match those from helium-based libraries, such as NIST. This ensures spectral fidelity, allowing the same quantification and qualifier ions used in helium methods to be applied in SIM and MRM modes with hydrogen. Method parameters are shown in Table 1.</p><h4><strong>Conclusion&nbsp;</strong></h4><p>This work establishes a first of its kind method using hydrogen carrier gas to reliably measure ethylene oxide and 1,4-dioxane in surfactants. Mass spectrometry detection was optimized for use with hydrogen by installing an Agilent HydroInert source. The HydroInert source helps to avoid sensitivity loss and spectral anomalies that are common with hydrogen carrier gas applications, resulting in suitable linearity, precision, accuracy, and LOQs for this analysis.</p><h3><strong>2. Shimadzu: How Long Does A Perfume Last on Skin? – Fragrance Analysis by </strong><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=1&amp;search=GCMS-QP2050"><strong>GCMS-QP2050</strong></a><strong> and Smart Aroma Database</strong></h3><ul><li>Application note</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/an_04_ad_0309_en_60c887beed.pdf"><strong>Full PDF for download</strong></a></li></ul><h4><strong>User Benefits</strong></h4><ul><li>Achieve highly accurate and reproducible analysis of aroma compounds on human skin, ensuring reliable data for evaluating perfume performance.</li><li>Smart Aroma Database simplifies the qualitative and quantitative analysis process, reducing the time and effort required for data interpretation.</li></ul><p>The duration on how long fragrance lasts on human skin is a critical factor in the development and evaluation of perfumes. Gas Chromatography Mass Spectrometry (GC-MS) is a powerful analytical technique that allows for the detailed analysis of volatile and semi-volatile compounds, making it an ideal tool for studying fragrance. In this application note, a study was performed to examine fragrance on human skin at different durations after applying a perfume. Here, we explore the use of a Monolithic Material Sorptive Extraction (MMSE) MonoTrap, a sorptive extraction device to extract fragrance from human skin, followed by analysis using Shimadzu GCMS-QP2050 (Fig.1). Additionally, Smart Aroma Database was used to simplify the method development.</p><h4><strong>Experimental</strong></h4><h5><strong>Instrumental and Analytical Conditions&nbsp;</strong></h5><p><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=1&amp;search=GCMS-QP2050"><strong>GCMS-QP2050</strong></a> (Shimadzu Corporation, Japan) was employed in this work (Fig. 1). The details of the system configuration is shown in Table 1. Sample acquisition was done by following the analytical method from Shimadzu <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=1&amp;search=Smart+Aroma+Database"><strong>Smart Aroma Database</strong></a>. MonoTrap SG DCC18 was purchased from GL Sciences, Japan (catalog no. 1050-70002).</p><h4><strong>Results &amp; Discussion&nbsp;</strong></h4><h5><strong>Fragrance Compounds Detection&nbsp;</strong></h5><p>The scan total ion chromatogram (TIC) of the diluted perfume sample is shown in Fig. 4. A total of 60 out of the 498 fragrance compounds in Smart Aroma Database were detected. These compounds were then monitored for this study. Fig. 5 shows a few mass chromatograms of the monitored fragrance compounds.</p><h5><strong>On-skin Fragrance Study&nbsp;</strong></h5><p>The on-skin fragrance study was conducted to evaluate the persistence of perfume compounds over time. Sampling was performed at three distinct time points: 15 minutes, 1 hour, and 6 hours after applying the perfume (as described in Fig. 2). Fig. 6 shows the percentage of compounds detected (out of 60 compounds) in these three different time points.</p><h4><strong>Conclusion&nbsp;</strong></h4><p>In this study, we demonstrate the effectiveness of using GCMSQP2050 with Smart Aroma Database and Monotrap adsorbent to analyze the behavior of perfume fragrance on human skin. The result shows decrease percentage of number of compounds detected over time. The peak area of most compounds were reduced as well. Sampling repeatability shows that 57 out of 58 detected aroma compounds exhibiting %RSD values below 20% (n=3).</p>

News from LabRulezGCMS Library - Week 35, 2025

<p>Professionals working with <strong>laboratory instruments</strong> play a crucial role in maintaining analytical workflows across chemistry, materials science, life sciences, and industrial quality control. These roles span <strong>service engineering</strong>, <strong>application support</strong>, and <strong>commercial development</strong> for instruments such as ion chromatographs, spectrometers (UV-Vis, Raman, FTIR), titrators, and electrochemical analyzers.</p><h4><strong>What Are Laboratory Instruments?</strong></h4><p><strong>Laboratory instruments</strong> include a wide range of analytical tools:</p><ul><li><strong>Liquid Chromatographs (LC, IC)</strong></li><li><strong>Spectrometers (UV-Vis, FTIR, Raman)</strong></li><li><strong>Electrochemical systems (pH, conductivity, voltammetry)</strong></li><li><strong>Gas generators (nitrogen, hydrogen, air)</strong></li><li>These instruments are essential for <strong>chemical analysis</strong>, <strong>material identification</strong>, <strong>sample preparation</strong>, and <strong>quality control</strong>.</li></ul><h3><strong>Job Opportunities in Laboratory Instruments</strong></h3><blockquote><h4><strong>👉</strong><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/career"><strong>Job details in the CAREER section</strong></a></h4><h4><strong>👉Search and filter in the largest database with over 1,000 jobs in analytical chemistry and laboratory technologies.</strong></h4></blockquote><h4><strong>🌏 Asia</strong></h4><h5><strong>1. Metrohm: Service Engineer / Sr. Service Engineer</strong></h5><ul><li>Delhi, India</li><li>Service engineer, LC, UV-Vis, RAMAN, FTIR, Laboratory instruments</li><li><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/job/2272"><strong>Job details can be found here</strong></a></li></ul><h5><strong>2. Metrohm: Territory Manager / Asst. Territory Manager</strong></h5><ul><li>Mumbai, India</li><li>Sales Representative, LC, UV-Vis, RAMAN, FTIR, Laboratory instruments</li><li><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/job/2271"><strong>Job details can be found here</strong></a></li></ul><h5><strong>3. Metrohm: Business Development Executive / Asst. Territory Manager</strong></h5><ul><li>Pune, India</li><li>Sales Representative, LC, UV-Vis, RAMAN, FTIR, Laboratory instruments</li><li><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/job/2270"><strong>Job details can be found here</strong></a></li></ul><h5><strong>4. Metrohm: Asst. Territory Manager</strong></h5><ul><li>Hyderabad, India</li><li>Sales Representative, LC, UV-Vis, RAMAN, FTIR, Laboratory instruments</li><li><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/job/2269"><strong>Job details can be found here</strong></a></li></ul><h5><strong>5. Metrohm: Territory Manager</strong></h5><ul><li>Mumbai, India</li><li>Manager, Sales Representative, LC, UV-Vis, RAMAN, FTIR, Laboratory instruments</li><li><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/job/2268"><strong>Job details can be found here</strong></a></li></ul><h4><strong>🌍 Europe</strong></h4><h5><strong>6. Metrohm: Support &amp; Application Specialist – Chemical Instrumentation Equipment</strong></h5><ul><li>Bucharest, Romania</li><li>Application Specialist, Service engineer, Laboratory instruments</li><li><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/job/1219"><strong>Job details can be found here</strong></a></li></ul><h5><strong>7. Peak Scientific: Technical Support Specialist</strong></h5><ul><li>Glasgow, Scotland</li><li>Service engineer, Laboratory instruments</li><li><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/job/1135"><strong>Job details can be found here</strong></a></li></ul>

Lab Instrumentation Careers: Service & Sales Jobs at Metrohm and Peak Scientific

<p><strong>In the week of September 1, the following webinars await you in the field of gas / solid phase and especially Raman, FTIR, GC and GC/MS.</strong></p><blockquote><h4><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinars"><strong>👉 DETAILS AND REGISTRATION IN THE WEBINARS SECTION</strong></a></h4><h4><strong>👉 Search and filter in the largest global database</strong> with over <strong>4 500 GC, LC, MS and spectroscopy webinars</strong>.</h4></blockquote><h5><strong>1. Thermo Fisher Scientific: Journey through time in Pesticides analysis</strong></h5><ul><li>Tu, 2.9.2025 11:00 CEST</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/5434">Registration</a></li></ul><p>Learn how automation with TSQ 9610 GC-MS/MS boosts pesticide residue analysis. Explore QuEChERS, uSPE, PTV injection, and hydrogen carrier gas opportunities.</p><h5><strong>2. Thermo Fisher Scientific: The current landscape of MOSH/MOAH analysis</strong></h5><ul><li>Th, 4.9.2025 11:00 CEST</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/5356">Registration</a></li></ul><p>Join us for a webinar about Mineral Oil Saturated Hydrocarbons (MOSH) and Mineral Oil Aromatic Hydrocarbons (MOAH) contamination in food, cosmetics, and packaging materials.</p>

Webinars LabRulezGCMS Week 36/2025

<p><strong>This study investigates peach ripening using Fourier transform near-infrared spectroscopy and volatilome-based headspace gas chromatography coupled to ion mobility spectrometry and mass spectrometry. A total of 344 samples from two varieties at different ripening stages were analyzed to identify optimal harvest timing.</strong></p><p>Principal component analysis revealed distinct clustering of samples by ripening stage. Using these groups, partial least-squares discriminant analysis models successfully differentiated both ripening stages and varieties. The results demonstrate strong potential for volatilome profiling with HS-GC–IMS and HS-GC–MS as reliable tools for monitoring peach quality.</p><blockquote><h4><strong>The original article</strong></h4><h4><a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/10.1021/acs.jafc.5c01524"><strong>Fingerprinting of Peach During the Ripening Process Using an Analytical Platform with Spectrometric and Volatilome-Based Chromatographic Techniques</strong></a></h4><p>Claudia Giménez-Campillo, Natalia Arroyo-Manzanares, Marta Pastor-Belda, Natalia Campillo, Lukas Bodenbender, Philipp Weller, and Pilar Viñas*</p><p>J. Agric. Food Chem. 2025, 73, 26, 16636–16647</p><p><a target="_blank" rel="noopener noreferrer" href="https://doi.org/10.1021/acs.jafc.5c01524">https://doi.org/10.1021/acs.jafc.5c01524</a></p><h6>licensed under <a target="_blank" rel="noopener noreferrer" href="https://creativecommons.org/licenses/by/4.0/"><strong>CC-BY 4.0</strong></a></h6></blockquote><p><strong>Selected sections from the article follow. Formats and hyperlinks were adapted from the original.</strong></p><p>Peach, along with nectarine, plum, apricot, cherry, and almond, belongs to the genus <i>Prunus</i> (genus described by Charles Linnaeus in 1753). <a href="javascript:void(0);">(1)</a> Originally from China, it is the second most important fruit in Europe after apple, <a href="javascript:void(0);">(2)</a> is of great economic importance, and is consumed fresh, canned and in juice. It is rich in vitamins, minerals, and antioxidants. Currently, in addition to China, there are other world leaders in the production of this fruit, including Spain, Italy, Turkey, and Greece. <a href="javascript:void(0);">(3)</a></p><p>In recent decades, consumer complaints about poor fruit quality have often been the result of premature harvesting for commercial reasons. This practice, while facilitating transport and distribution by extending the fruit’s presence in the market, has a negative impact on its flavor, texture, and nutritional value. Consequently, ripening monitoring and control have become an important part of fruit management. <a href="javascript:void(0);">(4)</a> Despite extensive research on the physicochemical properties of peaches during the ripening stage to obtain adequate maturity indices, objective indicators of consumer acceptance are still lacking. <a href="javascript:void(0);">(5)</a> Ripening time has been shown to be directly related to flavor characteristics, which are influenced by sugar accumulation, acidity, and the production of low-molecular-weight volatile organic compounds (VOCs), <a href="javascript:void(0);">(6)</a> also called volatilomes. Therefore, VOCs can be a key indicator in peach quality assessment. Understanding exactly which VOCs are responsible for aroma at different ripening stages can help to develop rational and objective methods to ensure high-quality fruit, both in consumption and processing. <a href="javascript:void(0);">(7)</a> This approach would not only be beneficial for consumers, who would receive products with optimal flavor, texture, and nutritional value, but also would support producers.</p><p>A literature review reveals the existence of several studies on the characteristic volatile profile of peaches. <a href="javascript:void(0);">(1,8−14)</a> However, it is important to note that there is a significant lack of research on the variation of these compounds during ripening. <a href="javascript:void(0);">(15)</a> Most of the works on VOC determination used gas chromatography coupled to mass spectrometry (GC–MS) <a href="javascript:void(0);">(1,6,8−19)</a> and solid-phase microextraction as the sample preparation technique. <a href="javascript:void(0);">(6,9−12,15−17,19)</a> In recent years, ion mobility spectrometry (IMS) has been used as an alternative technique for the determination of VOCs in peach. <a href="javascript:void(0);">(11,12,18,20,21)</a> The aim of these studies was to investigate the volatile profile, <a href="javascript:void(0);">(11)</a> the differentiation between varieties, <a href="javascript:void(0);">(18)</a> and the influence of packaging and storage of this fruit. <a href="javascript:void(0);">(20,21)</a> Therefore, the current state-of-the art techniques reveal that GC–MS and GC–IMS techniques have not been applied to predict peach ripening. It has been shown that it is possible to predict optimal ripening by near-infrared spectrometry (NIR) in relation to the measurement of different parameters, such as soluble solid content, <a href="javascript:void(0);">(22−28)</a> flesh firmness, <a href="javascript:void(0);">(23,26,28,29)</a> pectin content, <a href="javascript:void(0);">(30)</a> dry matter, <a href="javascript:void(0);">(23−25)</a> absorbance difference index, <a href="javascript:void(0);">(25,26)</a> and acidity. <a href="javascript:void(0);">(27)</a></p><p>The objective of this work was the development of methodologies for the prediction of the ripening stage of peaches and, therefore, of their quality for the consumer by means of a simple analysis based on their VOC content, applying headspace GC (HS-GC)–MS and HS-GC–IMS techniques and on their Fourier transform near-infrared spectroscopy (FT-NIR) spectral fingerprint. The novelty of the study lies in the fact that correlations have not been established with other chemical parameters measured in peaches, but rather chemometric models based on an analytical platform have been applied to obtain relevant information on the ripening of this fruit. The studies were conducted on two different peach varieties (yellow-fleshed and red-fleshed) grown in one geographical origin of the agricultural sector (Jumilla, Region of Murcia, Spain), which have not been previously analyzed, and chemometric models were also applied to discriminate between these two varieties.</p><h4><strong>2. Materials and Methods</strong></h4><h5><strong>2.2. Instruments, Analytical Procedures, and Data Processing</strong></h5><h5><strong>2.2.1. FT-NIR Analysis</strong></h5><p>FT-NIR analysis was performed using a FT-NIR multipurpose analyzer spectrophotometer, equipped with a solid sample compartment, from Bruker Optik GmbH (Ettlingen, Germany).</p><p>A weight of 0.5 g of homogenized peach was placed in a vial and measured by FT-NIR in the reflectance mode. Before each analysis, a background scan was performed, and the measurement was repeated five times. Spectral data covered the wavenumber range from 12,500 to 3600 cm<sup>–1</sup> with a resolution of 8 cm<sup>–1</sup> and are expressed in units of absorbance. Each spectrum was obtained from 32 scans, and the average of the five measurements for each peach sample was calculated to obtain a representative spectrum.</p><p>The FT-NIR software used to process the data was OPUS software, version 8.5. In addition, the data set obtained was subjected to three transformations using Unscrambler X software. Multiplicative scattering correction was applied to correct for the effects of particle-size-induced light scattering effects. Next, Savitzky–Golay smoothing was applied (window = 9, polyorder 2, first derivative) to reduce the inherent instrumental noise and to correct for the additive and multiplicative effects present in the spectrum. The full spectrum (2224 features) was used as a variable in the chemometric models constructed from the FT-NIR data. This approach was adopted in order to make use of all available spectral information given the observed variations between the samples across the entire range studied.</p><h5><strong>2.2.2. HS-GC–IMS Analysis</strong></h5><p>For GC-IMS analysis, a <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=10&amp;search=6890N"><strong>6890N gas chromatograph</strong></a> (version N.05.05) from Agilent Technologies (Waldbronn, Germany) was coupled to a G.A.S. (Gesellschaft für Analytische Sensorsysteme) IMS module (Dortmund, Germany). A <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=2&amp;search=multipurpose+sampler"><strong>multipurpose sampler</strong></a> (MPS) from Gerstel GmbH (Mühlheim, Germany) was used, configured for headspace mode and injecting the sample in the gas phase, using a 2.5 mL syringe. The carrier gas was nitrogen with a purity of 99.99%, operated at a constant flow rate of 1 mL min<sup>–1</sup>, and supplied by Air Liquide (Madrid, Spain). An Agilent HP-5MS UI capillary column (0.25 mm × 30 m with a film thickness of 0.25 μm), consisting of 5% diphenyl and 95% dimethyl polysiloxane, was used for the analysis.</p><h5><strong>2.2.3. HS-GC–MS Analysis</strong></h5><p>GC–MS analysis was carried out on an Agilent Technologies (Santa Clara, CA, USA) model <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=10&amp;search=8890+gas+chromatograph"><strong>8890 gas chromatograph</strong></a> and an Agilent <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=10&amp;search=5977B"><strong>5977B quadrupole mass spectrometer</strong></a> equipped with an inert ion source. A <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=2&amp;search=multipurpose+sampler"><strong>Gerstel MPS</strong></a> operating in headspace mode was used for sample injection.</p><h4><strong>3. Results and Discussion</strong></h4><h5><strong>3.2. Spectral Peach Fingerprint Using FT-NIR</strong></h5><p>The spectral fingerprints of the peaches analyzed showed very similar profiles, with differences in the absorbance values. <a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/10.1021/acs.jafc.5c01524#fig1">Figure 1</a> shows the FT-NIR spectra of the average raw data obtained from all peach samples collected at different stages of ripeness, recorded in the range 12,500–3600 cm<sup>–1</sup>. It is observed that as the ripening stage progresses, the absorbance increases in the range 11,800–3600 cm<sup>–1</sup>.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/J_Agric_Food_Chem_2025_73_26_16636_16647_Figure_1_Raw_FT_NIR_spectra_of_the_average_of_all_peach_samples_at_different_stages_of_ripening_T_b6e18989f1.jpg" alt="J. Agric. Food Chem. 2025, 73, 26, 16636–16647: Figure 1. Raw FT-NIR spectra of the average of all peach samples at different stages of ripening. The figure shows the FT-NIR spectra corresponding to the average of peach samples at different stages of ripeness: the blue spectrum represents unripe peaches, the red spectrum also represents unripe peaches but in a more advance ripeness process, and the green spectrum represents ripe peaches ready for consumption. Also, the most representative absorption bands of the peach observed in the spectra are indicated." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_J_Agric_Food_Chem_2025_73_26_16636_16647_Figure_1_Raw_FT_NIR_spectra_of_the_average_of_all_peach_samples_at_different_stages_of_ripening_T_b6e18989f1.jpg 245w," sizes="100vw" width="1600" height="857"></p><p>In the spectrum of the different peach samples, four different regions can be identified according to the NIR bands: 12,500–9400 cm<sup>–1</sup>, 9400–7700 cm<sup>–1</sup>, 7700–5800 cm<sup>–1</sup>, and 5800–3600 cm<sup>–1</sup>. Peach samples contain mainly water (85–95%) in their composition, and therefore characteristic water bands were found from right to left, including bands with different absorbances. In the first region, from 5800 to 3600 cm<sup>–1</sup>, there is a broad absorption band with a maximum at around 5160 cm<sup>–1</sup>, which corresponds to the first combination of asymmetric stretching and bending of the water molecule. Also, in this region, there is another narrow and weaker combination band at 5620 cm<sup>–1</sup>, associated with the bending, asymmetric stretching, and intramolecular modes of the water molecule. In the region between 7700 and 5800 cm<sup>–1</sup>, a broad band is observed at 6880 cm<sup>–1</sup> involving the symmetric and asymmetric stretching modes of the water molecule, known as the first overtone of OH stretching. Between 9400 and 7700 cm<sup>–1</sup>, there is a second weak combination band involving the symmetric stretching, asymmetric stretching, and bending modes of the water molecule. Finally, in the region from 12,500 to 9400 cm<sup>–1</sup>, an absorption band related to the asymmetric and symmetric stretching modes of the water molecule is observed, called the second overtone of OH stretching. <a href="javascript:void(0);">(35)</a> The spectra show that the maximum absorbance value of each band increases as the ripening stage progresses. This correlation suggests that the ripening process in peaches is associated with an increase in water content, which affects the texture, weight, and possibly the flavor of the fruit.</p><h5><strong>3.3. Identification and Quantification of Volatile Compounds Using GC–MS and GC–IMS</strong></h5><p>The volatile fingerprint of the peach samples was established by using GC coupled to MS and IMS detectors. <a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/10.1021/acs.jafc.5c01524#fig2">Figures 2</a> and <a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/10.1021/acs.jafc.5c01524#fig3">3</a> show a topographical map using IMS and a chromatogram obtained by the MS detector for a peach sample, respectively. In both cases, identification of the VOCs was carried out.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/J_Agric_Food_Chem_2025_73_26_16636_16647_Figure_2_Topographic_map_of_a_peach_sample_264e0b037c.jpg" alt="J. Agric. Food Chem. 2025, 73, 26, 16636–16647: Figure 2. Topographic map of a peach sample. The figure shows a topographical map obtained by HS-GC–IMS, indicating the VOCs identified and verified in peach samples." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_J_Agric_Food_Chem_2025_73_26_16636_16647_Figure_2_Topographic_map_of_a_peach_sample_264e0b037c.jpg 214w," sizes="100vw" width="996" height="726"></p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/JAGRIC_3_28c1356481.jpg" alt="J. Agric. Food Chem. 2025, 73, 26, 16636–16647: Figure 3. Chromatogram of a peach sample. The figure shows a chromatogram obtained by HS-GC–MS, indicating the compounds identified and verified in peach samples." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_JAGRIC_3_28c1356481.jpg 212w," sizes="100vw" width="1600" height="1182"></p><p>Untargeted studies were performed by processing the raw data from the HS-GC–MS analysis of the samples using MS-DIAL software under the conditions described in <a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/10.1021/acs.jafc.5c01524#sec2_2_3">Section 2.2.3</a>. A total of 427 features were extracted from the peach samples, taking into account the different varieties and the whole ripening process.</p><p>HS-GC–IMS was used to obtain the topographical maps of all samples. The GC–MS metabolomic MSP spectral library and the GAS IMS library allowed putative identification of some of the features detected.</p><h4><strong>Conclusion</strong></h4><p>The results obtained allow us to conclude that both the quality and the specific variety of the peach can be verified by a single analysis of the volatilome or the NIR spectral fingerprint. However, better results are obtained in both cases when working with the volatile profile, since HS-GC–MS and HS-GC–IMS techniques are more powerful and specific tools. Although HS-GC–MS stands out for its high resolution and sensitivity, its high cost, the need for vacuum conditions, and the large size of the equipment limit its applicability in sectors with limited resources such as many fruit quality control companies. In contrast, the HS-GC–IMS technique offers greater simplicity, accessibility, and cost-effectiveness, as it requires less energy and resources, making it a more efficient and sustainable option. <a href="javascript:void(0);">(40)</a> Furthermore, its ability to provide results comparable to those of HS-GC–MS, as demonstrated in this work, underscores its potential as an ideal alternative for many studies seeking to reduce resource consumption without compromising analytical quality. <a href="javascript:void(0);">(41)</a></p><p>In summary, multiple factors must be considered to determine the best analytical tool for carrying out routine controls aimed at verifying the authenticity of labeling and predicting the optimal stage of ripening in order to prevent food fraud and minimize economic losses. These factors include economic cost, analysis time, complexity of sample preparation, and discrimination capability of the generated models. Although the FT-NIR technique allows for fast and relatively low-cost analysis, its analytical performance is significantly low. In some cases, the classification and validation percentages are close to 70%. HS-GC–MS, on the other hand, has shown very good discrimination capacity (with values above 87%), but it is limited by its high operating cost and greater instrumental complexity. Considering all these aspects, the technique that offers the most balanced approach for implementation in routine controls is HS-GC–IMS, as it combines excellent discrimination capability (with classification and validation percentages above 90% in all cases studied) with moderate analysis times, very simple sample preparation, and not very high operating costs. These features make HS-GC–IMS a particularly suitable tool for practical applications requiring a high degree of reliability, efficiency, and sustainability.</p><p>Although the results obtained were very promising, particularly regarding the volatile profiles analyzed by HS-GC–IMS and HS-GC–MS, the study has some limitations. First, the study focused on two peach varieties grown in a specific geographical region, so the applicability of the developed models to other varieties or geographical origin requires additional validation. Furthermore, while the chromatographic techniques used were successful, they call for specialized equipment, which might restrict their use in some situations. Future research should consider expanding the number of varieties and geographical origins.</p>

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

<p><strong>Our Library never stops expanding. What are the most recent contributions to LabRulezGCMS Library in the week of 1st September 2025? Check out new documents from the field of the gas phase, especially GC and GC/MS techniques!</strong></p><blockquote><p><span style="font-size:20px;">👉 </span><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library"><span style="font-size:20px;"><strong>SEARCH THE LARGEST REPOSITORY OF DOCUMENTS ABOUT GCMS AND RELATED TECHNIQUES</strong></span></a></p></blockquote><blockquote><p><strong>👉 Need info about different analytical techniques?</strong> Peek into <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library"><strong>LabRulezLCMS</strong></a> or <a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/library"><strong>LabRulezICPMS</strong></a> libraries.</p></blockquote><p>This week we bring you poster by <strong>Agilent Technologies / ASMS </strong>and application notes by <strong>EST Analytical</strong> and <strong>Shimadzu!</strong></p><h3><strong>1. Agilent Technologies / ASMS: Analysis of Phthalates Using GC/MS With Hydrogen Carrier Gas: The Importance of Reducing Interferences and Contamination&nbsp;</strong></h3><ul><li>Poster</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/ps_5977c_phthalates_hydrogen_gas_asms_2025_mp_359_en_agilent_d51f599179.pdf"><strong>Full PDF for download</strong></a></li></ul><p>Due to the price of helium (He), many laboratories are looking for alternative carrier gases for their gas chromatography/mass spectrometry (GC/MS) methods. This work describes the evaluation of a single quadrupole GC/MS method for the analysis of 19 phthalates using hydrogen carrier gas and an EI source 1 . The method provides excellent peak shape, resolution, sensitivity, and a 13 min run time. Calibration curves were linear for 16 of the phthalates, with the remaining 3 alkoxy phthalates requiring a quadratic fit. Except for DINP and DIDP (mixtures of isomers), all compounds could be quantitated at low pg levels. Specific attention to the consumables used and their preparation before use is discussed and is important for reaching the lowest calibration levels.</p><h4><strong>Experimental</strong></h4><ul><li><strong>GC: </strong><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=10&amp;search=8890+gc"><strong>Agilent 8890 GC</strong></a> with <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=10&amp;search=7693A"><strong>Agilent 7693A automatic liquid sampler</strong></a> and tray</li><li><strong>Column: </strong>Agilent HP-5MS UI 20 m x 0.18 mm id x 0.18 µm (p/n 19091S-577UI)</li><li><strong>MSD: </strong><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=10&amp;search=5977C+GC%2FMSD"><strong>Agilent 5977C Inert Plus GC/MSD</strong></a></li></ul><h4><strong>Conclusions</strong></h4><ul><li>The Agilent 5977C GC/MSD and 8890 GC, when used with the method described here, provide excellent peak shape, resolution, sensitivity, and a 13 min run time..&nbsp;</li><li>The combination of hydrogen carrier and the Agilent J&amp;W HP-5ms 180 µm diameter column allowed for reduced analysis time relative to helium and a 250 µm diameter column .&nbsp;</li><li>Calibration curves were linear for 14 of the phthalates from 1 to 1,000 pg. DMEP and DBEP required quadratic curve fits, and DMEP and DEHP were calibrated from 2.5 to 1,000 pg. DINP and DIDP were calibrated from 50 to 20,000 pg with a linear fit.&nbsp;</li><li>Specific attention to the consumables used and their preparation before use is important for reaching the lowest calibration levels.</li></ul><h3><strong>2. EST Analytical: The Determination of Flavors in E-Liquids Using Purge and Trap Concentration</strong></h3><ul><li>Application note</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/Purge_and_Trap_E_Liquid_Compound_Sampling_Using_Purge_and_Trap_5c709b52f0.pdf"><strong>Full PDF for download</strong></a></li></ul><p>E-liquid can be composed of propylene glycol or vegetable glycerin alone or can be a combination of the two. Propylene glycol is less viscous and carries better flavor. It also acts as a preservative. However, it does produce less vapor and some people are allergic to it. Vegetable glycerin, on the other hand, is much denser, is super hypoallergenic and produces more vapor. The drawback to the vegetable glycerin is that it is not a preservative, so the vape liquid will not last as long. Both glycerin and propylene glycol readily dissolve in water, so preparing the samples to test by purge and trap was relatively easy. Conversely, as the E-liquid emitted a strong odor of the added flavors, only a small amount of the solution could be used for analysis. The volatile flavor components of the vape liquid were examined by dissolving the solution in water and sampling the water using purge and trap.</p><h4><strong>Experimental</strong></h4><p>The <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/2160"><strong>Evolution purge and trap concentrator </strong></a>was configured with a Vocarb 3000 trap. The trap was conditioned at 260ºC for one hour. The <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/2159"><strong>Centurion WS syringe autosampler</strong></a> was set in water mode in order to run 5 ml samples. Next, samples were prepared using 10ul of vape solution dissolved in 100mls of de-ionized water. The parameters for the autosampler/purge and trap concentrator and the Gas Chromatograph/Mass Spectrometer (GC/MS) are outlined in Tables 1 and 2.</p><h4><strong>Conclusions</strong></h4><p>Since vape solution readily dissolves into water, purge and trap sampling proved to be an excellent technique for the determination of the volatile compounds in the E-liquids. Purge and trap sampling is an exhaustive sampling technique, so the results were very reproducible and provided the sensitivity to determine the lower level compounds in the solution. Furthermore, it was found that nicotine addition to the solution has an effect some of the compounds in the solution. So, the taste of the vape liquid is affected by the amount nicotine in the mix.</p><h3><strong>3. Shimadzu: Determination of Nitrobenzene Compounds in Nifedipine by GCMS&nbsp;</strong></h3><ul><li>Application note</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/an_03_gcms_589_en_23eda751e7.pdf"><strong>Full PDF for download</strong></a></li></ul><h4><strong>User Benefits</strong></h4><ul><li>The direct dissolution protocol without pre-treatment, significantly enhancing analytical efficiency.</li><li>The specificity of the method is ensured by monitoring the characteristic ions of nitrobenzene compounds in selected ion monitoring (SIM) mode, which provides robust resistance to interferences.</li></ul><p>Nifedipine, a dihydropyridine calcium channel blocker with vasodilatory properties, is primarily indicated for the clinical management of hypertension and angina pectoris. Its synthetic route commences with 2-nitrotoluene as the starting material. Notably, the intermediate 2-nitrobenzyl alcohol, the byproduct 2- nitrobenzyl bromide, the reaction product 2-nitrobenzaldehyde, and potential impurities (3-nitrobenzaldehyde and 4- nitrobenzaldehyde) all contain nitrobenzene moieties, rendering them candidatesfor monitoring as potential genotoxic impurities. Previous studies have demonstrated that 2-nitrobenzaldehyde and 4-nitrobenzaldehyde exhibit mutagenicity in the Ames test, while 2-nitrotoluene has shown carcinogenicity in animal experiments. In accordance with the toxicological concern threshold (TTC) control approach specified in ICH M7, a threshold of 1.5 μg/day is recommended for genotoxic impurities in pharmaceuticals intended for lifelong administration. In this study, a method for the determination of six genotoxic impurities in nifedipine was developed using a <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=1&amp;search=GCMS-QP2050"><strong>Shimadzu GCMSQP2050</strong></a> gas chromatography mass spectrometry. This method features simplified sample preparation, high sensitivity, and favorable repeatability, thereby enabling effective monitoring of the six nitrobenzene compounds as genotoxic impurities in nifedipine pharmaceutical.</p><h4><strong>Analytical Conditions</strong></h4><p>The analytical conditions are shown in Table1. <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=1&amp;search=GCMS-QP2050"><strong>GCMS-QP2050</strong></a> system was used for this Application News.</p><h4><strong>Conclusion&nbsp;</strong></h4><p>A GC-MS method was established for the quantification of six nitrobenzene genotoxic impurities in nifedipine pharmaceuticals using a Shimadzu GCMS-QP2050 system. The calibration curves showed excellent linearity within the concentration range of 20-200 μg/L, with correlation coefficients (R&gt;0.999). Precision was evaluated through six replicate injections of the 50 μg/L standard solution, and the relative standard deviations (RSDs) of peak areas for all analytes were less than 4%. Spike recovery experiments were performed at three concentration levels (0.005, 0.01, and 0.032 μg/g) in actual matrices, resulting in recovery rates ranging from 95.85% to 117.64%. This method is characterized by simplified sample preparation, high sensitivity (IDLs of 0.263-0.496 μg/L), and good repeatability. Overall, it provides a validated analytical strategy for quality control monitoring of the target genotoxic impurities.</p>

News from LabRulezGCMS Library - Week 36, 2025

<p><strong>Gas chromatography coupled with mass spectrometry (GC/MS) is one of the most widely used analytical techniques for the separation, identification, and quantification of volatile and semi-volatile compounds. At the heart of most benchtop GC/MS systems lies the single quadrupole (SQ) mass detector, also known as a mass selective detector (MSD).</strong></p><h4><strong>What is a Single Quadrupole Detector?</strong></h4><p>A quadrupole mass spectrometer consists of four precisely aligned metal rods that create oscillating electric fields. Ions generated in the ion source are filtered by the quadrupole depending on their mass-to-charge ratio (m/z). Only ions of a selected m/z value reach the detector at any given time, enabling selective ion monitoring (SIM) as well as full scan acquisition.</p><h4><strong>Main Components of a SQ GC/MSD</strong></h4><ul><li><strong>Ion Source</strong> – commonly electron ionization (EI) or chemical ionization (CI), where analyte molecules are ionized.</li><li><strong>Quadrupole Mass Filter</strong> – four rods generating alternating RF/DC voltages, allowing passage of ions with a specific m/z.</li><li><strong>Detector</strong> – typically an electron multiplier that amplifies ion signals into measurable currents.</li><li><strong>Vacuum System</strong> – turbomolecular and roughing pumps that maintain high vacuum for ion transmission.</li><li><strong>Electronics &amp; Control</strong> – power supplies, RF/DC generators, and data system software.</li></ul><h4><strong>Advantages of Single Quadrupole Detectors</strong></h4><ul><li><strong>Robustness and reliability</strong> – decades of proven performance in routine laboratories.</li><li><strong>High sensitivity</strong> – suitable for trace analysis in complex matrices.</li><li><strong>Versatility</strong> – applicable across environmental, food safety, pharmaceutical, petrochemical, and forensic fields.</li><li><strong>Ease of use</strong> – streamlined hardware design with wide support for software and service.</li><li><strong>Cost efficiency</strong> – more affordable compared to high-resolution or tandem mass spectrometry systems.</li></ul><h4><strong>Typical Applications</strong></h4><ul><li>Environmental analysis (e.g., VOCs, pesticides, dioxins)</li><li>Food safety (residues, contaminants, flavors)</li><li>Pharmaceutical QC and impurity profiling</li><li>Petrochemical characterization</li><li>Forensic and toxicological investigations</li></ul><h3><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/bazaar?category=19"><strong>Available Bazaar Systems and Accessories</strong></a></h3><h5><strong>1. Agilent 5977 GC/MS System (Refurbished)</strong></h5><p>Reliable, versatile GC/MS system designed for environmental, food, chemical, petrochemical, and forensic applications. Combines advanced GC and MS technologies for high sensitivity.</p><ul><li><strong>Price: </strong>on request</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/bazaar/83">Detailed offer can be found here</a></li></ul><h5><strong>2. Agilent 5975 (G3171A) Mass Spectrometer (Refurbished)</strong></h5><p>Robust GC/MSD with high precision and reliability, widely used in environmental, food safety, pharma, and forensic labs.</p><ul><li><strong>Price:</strong> on request</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/bazaar/82">Detailed offer can be found here</a></li></ul><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Lab_Rulez_Agilent_5975_B_MS_05a462cc81.jpg" alt="LabRulez : Agilent 5975 (G3171A) Mass Spectrometer" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Lab_Rulez_Agilent_5975_B_MS_05a462cc81.jpg 107w," sizes="100vw" width="940" height="1373"></p><h5><strong>3. Agilent 5973 GC/MS System (Refurbished)</strong></h5><p>Versatile system offering sensitivity, reliability, and flexibility for a wide application range.</p><ul><li><strong>Price:</strong> on request</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/bazaar/81">Detailed offer can be found here</a></li></ul><h5><strong>4. Agilent 5977B HES Analyzer, G7077-67797 (Tested)</strong></h5><p>Replacement analyzer assembly with <strong>High-Efficiency Source (HES)</strong> for Agilent 5977B GC/MSD. Increases sensitivity for trace analysis.</p><ul><li><strong>Price: </strong>€6,875.00</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/bazaar/478">Detailed offer can be found here</a></li><li>Two pieces available - <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/bazaar/461">details of the second item can be found here</a></li></ul><h5><strong>5. Agilent 5977 EI Extraction Analyzer, G7077-69201 (Tested)</strong></h5><p>Analyzer assembly designed for electron ionization (EI) in Agilent 5977 systems.</p><ul><li><strong>Price:</strong> €6,875.00</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/bazaar/462">Detailed offer can be found here</a></li></ul><h5><strong>6. Agilent Electron Ionization (EI) Extraction Source Assembly, G3870-67720 (New)</strong></h5><p>EI source assembly for Agilent 5977 and 7000 series GC/MS systems.</p><ul><li><strong>Price: </strong>on request</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/bazaar/331">Detailed offer can be found here</a></li></ul><h5><strong>7. Agilent 7890A/5975C GC/MSD (G3440A/G3174A) (Refurbished)</strong></h5><p>Configured system with 7890A GC and 5975C MSD plus GC PAL autosampler.</p><ul><li><strong>Price: </strong>on request</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/bazaar/261">Detailed offer can be found here</a></li></ul><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Lab_Rulez_Agilent_7890_A_5975_C_GC_MSD_G3440_A_G3174_A_Refurbished_4239620b6b.jpg" alt="LabRulez: Agilent 7890A/5975C GC/MSD (G3440A/G3174A)" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Lab_Rulez_Agilent_7890_A_5975_C_GC_MSD_G3440_A_G3174_A_Refurbished_4239620b6b.jpg 175w," sizes="100vw" width="1247" height="1112"></p><h5><strong>8. Agilent 6890N/5973N GC/MSD System (SSL, PTV, FID) (Refurbished)</strong></h5><p>Advanced GC/MSD system with multiple inlets (SSL, PTV), detectors (FID, MSD). Designed for complex matrices in environmental, pharma, and petrochemical labs.</p><ul><li><strong>Price:</strong> on request</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/bazaar/257">Detailed offer can be found here</a></li></ul><h5><strong>9. Agilent GC/MSD (6850/5975B) Purge and Trap System (Refurbished)</strong></h5><p>Special configuration of 6850 GC and 5975B MSD with purge and trap for volatile organic compound analysis.</p><ul><li><strong>Price: </strong>on request</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/bazaar/235">Detailed offer can be found here</a></li></ul><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Lab_Rulez_Agilent_6850_5975_B_Purge_and_Trap_GCMSD_system_6903543f4c.jpg" alt="LabRulez: Agilent GC/MSD (6850/5975B) Purge and Trap System" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Lab_Rulez_Agilent_6850_5975_B_Purge_and_Trap_GCMSD_system_6903543f4c.jpg 216w," sizes="100vw" width="1428" height="1035"></p>

Single Quadrupole Mass Detectors (SQ) in GC/MS

<p><strong>From September until the end of 2025, the global GC/MS community can look forward to a diverse program of conferences, scientific schools, and training courses. These events are a great opportunity to discover new trends, learn advanced methods, and network with peers from around the world. Whether you are interested in fundamental research, applied solutions, or software training, there is plenty to choose from in the upcoming months.</strong></p><h5><strong>Shimadzu at 10th Lipidomics Forum</strong></h5><ul><li>14–17 September 2025 | Vienna, Austria</li><li><strong>Organizer:</strong> Shimadzu Corporation</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/events/907">More information and registration at this link</a></li></ul><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Shimadzu_at_10th_Lipidomics_Forum_aae43f6640.jpg" alt="Shimadzu: Shimadzu at 10th Lipidomics Forum" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Shimadzu_at_10th_Lipidomics_Forum_aae43f6640.jpg 245w," sizes="100vw" width="1390" height="390"></p><h5><strong>10th Lipidomics Forum</strong></h5><ul><li>14–17 September 2025 | Vienna, Austria</li><li><strong>Organizer: </strong>University of Vienna</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/events/896">More information and registration at this link</a></li></ul><h5><strong>14th International Conference on Instrumental Methods of Analysis (IMA-2025)</strong></h5><ul><li>14–17 September 2025 | Kefalonia, Greece</li><li><strong>Organizer:</strong> National Technical University of Athens</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/events/795">More information and registration at this link</a></li></ul><h5><strong>53rd Conference on Synthesis and Analysis of Drugs 2025</strong></h5><ul><li>17–19 September 2025 | Kurdějov, Czech Republic</li><li><strong>Organizer: </strong>Masaryk University</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/events/678">More information and registration at this link</a></li></ul><h5><strong>21th ISC ‘Modern Analytical Chemistry’</strong></h5><ul><li>18–19 September 2025 | Prague, Czech Republic</li><li><strong>Organizer: </strong>European Chemical Society (EuChemS)</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/events/839">More information and registration at this link</a></li></ul><h5><strong>MSACL 2025 – 15th Annual Conference &amp; Exhibits</strong></h5><ul><li>21–26 September 2025 | Montréal, Canada</li><li><strong>Organizer:</strong> MSACL</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/events/731">More information and registration at this link</a></li></ul><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/MSACL_2025_cover_image_762faaf59f.jpg" alt="MSACL: MSACL 2025" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_MSACL_2025_cover_image_762faaf59f.jpg 245w," sizes="100vw" width="1920" height="1080"></p><h5><strong>7th International Mass Spectrometry School (IMSS) 2025</strong></h5><ul><li>21–26 September 2025 | Vorau, Styria, Austria</li><li><strong>Organizer:</strong> International Mass Spectrometry Foundation</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/events/906">More information and registration at this link</a></li></ul><h5><strong>Mass Spectrometry Symposium 2025</strong></h5><ul><li>23–26 September 2025 | Costa Mesa, CA, USA</li><li><strong>Organizer: </strong>Local MS societies (CASSS)</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/events/897">More information and registration at this link</a></li></ul><h5><strong>ISSS 2025 – 29th International Symposium on Separation Sciences</strong></h5><ul><li>25–27 September 2025 | Belgrade, Serbia</li><li><strong>Organizer:</strong> International Symposium on Separation Sciences (ISSS)</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/events/730">More information and registration at this link</a></li></ul><h5><strong>GDCh Science Forum Chemistry 2025</strong></h5><ul><li>29 September – 1 October 2025 | Karlsruhe, Germany</li><li><strong>Organizer:</strong> Gesellschaft Deutscher Chemiker (GDCh)</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/events/755">More information and registration at this link</a></li></ul><h5><strong>International Symposium on Preparative and Process Chromatography (PREP) 2025</strong></h5><ul><li>29 September – 2 October 2025 | Philadelphia, PA, USA</li><li><strong>Organizer: </strong>LD Organisation srl</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/events/899">More information and registration at this link</a></li></ul><h5><strong>21st Raman Imaging Symposium</strong></h5><ul><li>29 September – 1 October 2025 | Ulm, Germany</li><li><strong>Organizer: </strong>Oxford Instruments</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/events/898">More information and registration at this link</a></li></ul><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/21st_Raman_Imaging_Symposium_13c3033654.jpg" alt="Oxford: 21st Raman Imaging Symposium" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_21st_Raman_Imaging_Symposium_13c3033654.jpg 245w," sizes="100vw" width="1200" height="627"></p><h5><strong>SciX 2025</strong></h5><ul><li>5–10 October 2025 | Covington, KY, USA</li><li><strong>Organizer</strong>: The Federation of Analytical Chemistry and Spectroscopy Societies (FACSS)</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/events/796">More information and registration at this link</a></li></ul><h5><strong>ASMS – 39th Asilomar Conference on Mass Spectrometry</strong></h5><ul><li>10–15 October 2025 | Monterey, CA, USA</li><li><strong>Organizer: </strong>ASMS</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/events/747">More information and registration at this link</a></li></ul><h5><strong>Gulf Coast Conference (GCC) 2025</strong></h5><ul><li>14–15 October 2025 | Galveston, Texas, USA</li><li><strong>Organizer: </strong>Gulf Coast Conference</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/events/905">More information and registration at this link</a></li></ul><h5><strong>Live from the Lab: Solutions for Environmental and Food Contaminant Testing</strong></h5><ul><li>16–23 October 2025 | Europe / North America / Online</li><li><strong>Organizer:</strong> Thermo Fisher Scientific</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/events/920">More information and registration at this link</a></li></ul><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Fisher_Scientific_Live_from_the_Lab_Solutions_for_Omics_Research_9cbb774bb0.jpg" alt="Thermo Fisher Scientific: Live from the Lab - Solutions for environmental and food contaminant testing" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Fisher_Scientific_Live_from_the_Lab_Solutions_for_Omics_Research_9cbb774bb0.jpg 245w," sizes="100vw" width="1541" height="686"></p><h5><strong>SOFT 2025</strong></h5><ul><li>26–31 October 2025 | Portland, OR, USA</li><li><strong>Organizer: </strong>Society of Forensic Toxicologists</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/events/767">More information and registration at this link</a></li></ul><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/SOFT_2025_1c3812bfee.jpg" alt="Society of Forensic Toxicologists Inc.: SOFT 2025" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_SOFT_2025_1c3812bfee.jpg 245w," sizes="100vw" width="1360" height="747"></p><h5><strong>ASMS – 36th Fall Workshop</strong></h5><ul><li>3–4 November 2025 | Seattle, WA, USA</li><li><strong>Organizer</strong>: ASMS</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/events/746">More information and registration at this link</a></li></ul><h5><strong>The International Doctoral Conference on Advances in Chemistry (IDCAC 2025)</strong></h5><ul><li>7–8 November 2025 | University of Chemistry and Technology, Prague</li><li><strong>Organizer: </strong>UCT Prague</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/events/911">More information and registration at this link</a></li></ul><h5><strong>AAPS 2025 PHARMSCI 360</strong></h5><ul><li>9–12 November 2025 | San Antonio, TX, USA</li><li><strong>Organizer: </strong>AAPS</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/events/753">More information and registration at this link</a></li></ul><h5><strong>24th Human Proteome Organization World Congress (HUPO) 2025</strong></h5><ul><li>9–13 November 2025 | Toronto, Canada</li><li><strong>Organizer: </strong>HUPO</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/events/732">More information and registration at this link</a></li></ul><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/HUPO_2025_24th_Human_Proteome_Organization_World_Congress_cover_image_jpg_1256bb4d21.jpg" alt="HUPO 2025: 24th Human Proteome Organization World Congress" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_HUPO_2025_24th_Human_Proteome_Organization_World_Congress_cover_image_jpg_1256bb4d21.jpg 245w," sizes="100vw" width="1280" height="720"></p><h5><strong>SETAC North America 46th Annual Meeting</strong></h5><ul><li>16–20 November 2025 | Portland, Oregon, USA</li><li><strong>Organizer:</strong> SETAC</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/events/754">More information and registration at this link</a></li></ul><h5><strong>Eastern Analytical Symposium (EAS) 2025</strong></h5><ul><li>17–19 November 2025 | Plainsboro, NJ, USA</li><li><strong>Organizer: </strong>Eastern Analytical Symposium and Exposition</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/events/902">More information and registration at this link</a></li></ul><h5><strong>Invited Lecture – Jana Roithová</strong></h5><ul><li>18 November 2025 | IOCB Prague</li><li><strong>Organizer: </strong>IOCB Prague</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/events/709">More information and registration at this link</a></li></ul><h5><strong>TIAFT 2025</strong></h5><ul><li>23–27 November 2025 | Auckland, New Zealand</li><li><strong>Organizer: </strong>The International Association of Forensic Toxicologists</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/events/768">More information and registration at this link</a></li></ul><h5><strong>The Gas Chromatographers’ Training 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Webinars LabRulezGCMS Week 37/2025

<p><strong>This study explored the chemical composition and antioxidant capacity of stingless bee honey (SBH) produced by Melipona species in Espírito Santo, Brazil. Using FT-MIR and NMR spectroscopy combined with chemometrics, clear separation between </strong><i><strong>M. capixaba</strong></i><strong> and </strong><i><strong>M. quadrifasciata</strong></i><strong> was observed.</strong></p><p>Volatile compounds identified by GC–MS included carboxylic acids, ketones, aldehydes, and alcohols, with simple phenols such as p-cresol and allyl guaiacol also detected. Phenolic and flavonoid contents correlated selectively with antioxidant capacity, especially between total phenolics and CRAC. These findings highlight chemometrics combined with phenolic profiling as a robust approach for quality control and standardization of SBH.</p><blockquote><h4><strong>The original article</strong></h4><h4><a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/10.1021/acsomega.5c01134"><strong>Influence of Chemical Profile on the Antioxidant Capacity of Brazilian Stingless Bee Honey</strong></a></h4><p>Lucas R. de O. Dias, Bruna M. Damm, Bruno F. Paqueli, Bruno Q. Araújo, Gislane C. Oliveira, Diolina M. Silva, Eustaquio V. R. de Castro, Rafael de Q. Ferreira*, and Álvaro C. Neto</p><p>ACS Omega 2025, 10, 20, 20550–20561</p><p><a target="_blank" rel="noopener noreferrer" href="https://doi.org/10.1021/acsomega.5c01134">https://doi.org/10.1021/acsomega.5c01134</a></p><h6>licensed under <a target="_blank" rel="noopener noreferrer" href="https://creativecommons.org/licenses/by/4.0/"><strong>CC-BY 4.0</strong></a></h6></blockquote><p><strong>Selected sections from the article follow. Formats and hyperlinks were adapted from the original.</strong></p><p>Stingless bees (Meliponini), also known as native bees, are found in tropical and subtropical regions representing more than 500 bee species worldwide. <a href="javascript:void(0);">(1)</a> Although international legislation governs the quality and identity parameters of <i>Apis mellifera</i>honey, there is a need to establish specific standards and regulatory guidelines for stingless bee honey (SBH). <a href="javascript:void(0);">(2)</a> Currently, SBH quality is assessed based on its physicochemical, sensory, and microbiological properties. <a href="javascript:void(0);">(3)</a></p><p>In general, honey is a complex mixture of sugars (primarily glucose and fructose), and its chemical composition can vary considerably depending on climatic conditions, stages of maturation, bee species, and flower type as well as processing and storage methods. <a href="javascript:void(0);">(4)</a></p><p>SBH is recognized for its characteristic sweetness combined with an acidic taste, a more fluid texture, and slow crystallization. In addition to sugars, enzymes, amino acids, organic acids, minerals, volatile organic compounds, pigments, and pollen grains, SBH contains phenolic compounds that can impact the antioxidant capacity. <a href="javascript:void(0);">(3)</a> Due to the antioxidant, nutritional, and biological properties of SBH, it has attracted economic interest in the past few years. <a href="javascript:void(0);">(5,6)</a></p><p>Phenolic compounds are widely distributed in plants from bee pastures. <a href="javascript:void(0);">(7)</a> Several phenolic acids and flavonoids, such as gallic acid, vanillic acid, protocatechuic acid, cinnamic acid derivatives, quercetin, and rutin have been identified in SBH. These molecules contribute to honey’s flavor, aroma, and antioxidant capacity. <a href="javascript:void(0);">(8)</a></p><p>Furthermore, several stingless bee species are capable of producing phenolic compounds-rich honey. Therefore, the chemical characterization of this natural product is essential to know its compositional and functional profiles. <a href="javascript:void(0);">(9)</a></p><p>In 2020, Kozłowicz and collaborators characterized honey derived from chestnut flowers and honey with dark orange berries, both produced by stingless bees, identifying phenolic compounds using gas chromatography–mass spectrometry (GC–MS) and Fourier transform mid-infrared (FT-MIR) spectroscopy. Several chemical compounds were identified, including 3-phenylpropionic acid and ferulic acid in both samples, while <i>m</i>-coumaric acid, benzoic acid, and cinnamic acid were predominantly found in only one honey sample. <a href="javascript:void(0);">(10)</a></p><p>The presence of phenolic compounds in honey contributes to its antioxidant responses. In general, the antioxidant capacity can be determined by using spectrophotometric methods such as ferric reducing antioxidant power (FRAP) and DPPH (2,2-diphenyl-1-picrylhydrazyl). <a href="javascript:void(0);">(11,12)</a> Some works have determined the total phenolic and flavonoid contents and verified their correlations. While spectrometric methods are widely employed for the quantification of phenolic compounds and the evaluation of antioxidant capacity, the accuracy of these assessments can be compromised by matrix effects and interfering substances, resulting in weak correlations between measured properties. <a href="javascript:void(0);">(13)</a></p><p>Consequently, alternative approaches are necessary to verify the correlation among these physicochemical characteristics. Ceric reducing antioxidant capacity (CRAC) electrochemical assay offers several advantages over spectrophotometric techniques. These include the ability to specifically target the redox state of antioxidants, low cost, potential for miniaturization, rapid analysis when compared to reference methods, insensitivity to light, and the absence of interference from sample coloration. <a href="javascript:void(0);">(14)</a></p><p>The objective of the present study is to conduct detailed chemical characterization combined with an evaluation of antioxidant capacity to ensure authenticity and quality control of honey. This knowledge is crucial to addressing existing gaps, encouraging proper regulation, and promoting sustainability in the production of SBH. Consequently, it enables broader acceptance and distribution of this product, benefiting consumers, producers, and biodiversity.</p><h4><strong>2. Materials and Methods</strong></h4><h5><strong>2.3. Fourier Transform Mid-infrared (FT-MIR) Analyses</strong></h5><p>For physicochemical characterization using FT-MIR, a drop of SBH was directly applied in the attenuated total reflectance (ATR) module (<a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=10&amp;search=Cary+630"><strong>Cary 630</strong></a>, Agilent Technologies Inc., USA). FT-MIR spectra were acquired from 4000 to 650 cm<sup>–1</sup> with 32 scans and a resolution of 4 cm. ATR module was cleaned with analytical-grade isopropyl alcohol for each sample. <a href="javascript:void(0);">(16)</a></p><h5><strong>2.4. Nuclear Magnetic Resonance (NMR) Analyses</strong></h5><p>SBH samples (20.0 mg) were dissolved in D<sub>2</sub>O. <sup>1</sup>H NMR spectra were obtained on a 400 MHz spectrometer (VNMRS 400 model, Varian, USA) operating at a magnetic field of 9.4 T, using a probe of 5 mm 1H/X/D Broadband. All spectra were processed using MestReNova software. <a href="javascript:void(0);">(17)</a></p><h5><strong>2.5. Identification of Volatile Organic Compounds by Static Headspace Sampling and Gas Chromatography–Mass Spectrometry (SHS-GC-MS)</strong></h5><p>The volatile fraction of SBH was analyzed using a <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=1&amp;search=GC-MS+QP2010"><strong>GC-MS QP2010</strong></a> Ultra system (Shimadzu Corporation, Japan) equipped with a static headspace sampler (SHS) and an OV-WAX capillary column (30 m length, 0.25 mm internal diameter, and 0.25 μm film thickness). A 20 mL headspace vial containing 2 g of the sample was incubated in an SHS oven at 95 °C for 15 min. Subsequently, 1 mL of the volatile fraction was collected using a 2.5 mL syringe (Hamilton, USA) and injected in splitless mode (0.45 min) at an injector temperature of 240 °C. The oven temperature program had an initial temperature of 40 °C for 2 min, ramp of 4 °C min<sup>–1</sup> to 120 °C, and a heating rate of 11 °C min<sup>–1</sup> to 230 °C, where it was held for 8 min. Helium (99.999%, White Martins, Brazil) was used as the carrier gas at a flow rate of 1.5 mL min<sup>–1</sup>. The mass spectrometer operated in scan mode over a mass range of 35–300 Da, with an ion source temperature of 230 °C, an interface temperature of 220 °C, and a solvent cutoff time of 2.5 min. Chromatographic data were processed using LabSolutions GC–MS Solutions software, version 4.20 (Shimadzu Corporation, Japan). Volatile compound identification was performed by comparing the experimental mass spectra with those in the NIST11 and WILEY7 libraries. Results were expressed as relative area (%) by the integration of peaks in the total ion chromatogram (TIC). <a href="javascript:void(0);">(18)</a> Retention index (RI) was calculated using the equation RI = 100 (<i>n</i>) + 100 (<i>m</i> – <i>n</i>) (<i>t</i><sub>R</sub><i>i</i> – <i>t</i><sub>R</sub><i>n</i>)/(<i>t</i><sub>R</sub><i>m</i> – <i>t</i><sub>R</sub><i>n</i>), where <i>m</i> and <i>n</i> are the numbers of carbons of the <i>n</i>-alkanes that elute before and after “<i>i</i>”, respectively, and “<i>i</i>” is a VOC, based on retention time (<i>t</i><sub>R</sub>) of a mixture of <i>n</i>C<sub>7</sub> to <i>n</i>C<sub>40</sub> alkanes (Supelco Analytical).</p><h4><strong>3. Results and Discussion</strong></h4><h5><strong>3.1. Spectroscopy Characterization</strong></h5><p><a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/10.1021/acsomega.5c01134#fig1">Figure 1</a> shows the FT-MIR and NMR spectra for the physicochemical characterization of the <i>Melipona capixaba</i> and <i>Melipona quadrifasciata</i> SBH samples. The FT-MIR spectra exhibited absorption frequency from 3500 to 3100 cm<sup>–1</sup>, which was attributed to O–H stretching from carbohydrates. <a href="javascript:void(0);">(24)</a> The presence of carboxylic acid derivatives, including triacylglycerols and fatty acids, in these samples was attributed to infrared bands around 2935 and 1650 cm<sup>–1</sup>, which are characteristics of the C–H bond with hybridization sp<sup>3</sup> and the C═O group. In addition, C–O band was observed in absorption frequency around 1020 cm<sup>–1</sup>. <a href="javascript:void(0);">(25,26)</a> As previously highlighted, the chemical groups detected by the FT-MIR spectroscopy data were related to carbohydrates and lipids. These structures were also detected on <sup>1</sup>H NMR spectra analyses from the SBH samples. The signals at δ 1.0 and 1.2 ppm may be attributed to methyl hydrogens and methylene hydrogens from (−CH<sub>2</sub>−)<i><sub>n</sub></i> hydrocarbon chains of fatty acids and triacylglycerols. The signal at δ 2.1 ppm is characteristic of α-methylene hydrogen linked to carbonyl groups from carboxylic acid, such as acetic acid. In addition, two doublets at δ<sub>H</sub> 4.5 (<i>J</i> = 7.8 Hz) and 5.1 (<i>J</i> = 3.9 Hz) ppm were attributed to β and α hydrogens (H1) in anomeric carbon from <span>d</span>-glucose, respectively. The signals from δ<sub>H</sub> 3.0 to 4.0 ppm were attributed to H2, H3, H4, H5, and H6 from α- and β-<span>d</span>-glucose. <a href="javascript:void(0);">(27)</a> Although carbohydrates and lipids, including carboxylic acids, were major compounds found in SBH samples, minor differences were observed in the NMR fingerprinting of <i>M. capixaba</i> and <i>M. quadrifasciata</i> honey.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/ACS_Omega_2025_10_20_20550_20561_Figure_1_a_FT_MIR_and_b_NMR_spectra_of_stingless_bee_honey_samples_v_infrared_absorption_frequencies_stretching_or_bending_e8eab423fb.jpg" alt="ACS Omega 2025, 10, 20, 20550–20561: Figure 1. (a) FT-MIR and (b) NMR spectra of stingless bee honey samples. v─infrared absorption frequencies (stretching or bending)." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_ACS_Omega_2025_10_20_20550_20561_Figure_1_a_FT_MIR_and_b_NMR_spectra_of_stingless_bee_honey_samples_v_infrared_absorption_frequencies_stretching_or_bending_e8eab423fb.jpg 245w," sizes="100vw" width="1789" height="723"></p><h5><strong>3.2. Volatile Organic Compounds (VOCs)</strong></h5><p><a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/10.1021/acsomega.5c01134#fig3">Figure 3</a> shows GC–MS TIC, highlighting the most abundant volatile compounds in the SBH samples from <i>M. capixaba</i> and <i>M. quadrifasciata</i>.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/ACS_Omega_2025_10_20_20550_20561_Figure_3_GC_MS_TIC_for_selected_M_quadrifasciata_and_M_capixaba_stingless_bee_honey_ae7301dfe9.jpg" alt="ACS Omega 2025, 10, 20, 20550–20561: Figure 3. GC–MS TIC for selected M. quadrifasciata and M. capixaba stingless bee honey. TPC was expressed in mg GAE 100 g–1 of SBH. (21) 2-Hydroxypropanoic acid ethyl ester. (30) Acetic acid. (44) Hotrienol. (110) 3,5-Dimethoxybenzaldehyde." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_ACS_Omega_2025_10_20_20550_20561_Figure_3_GC_MS_TIC_for_selected_M_quadrifasciata_and_M_capixaba_stingless_bee_honey_ae7301dfe9.jpg 179w," sizes="100vw" width="2906" height="2536"></p><p>The GC–MS analyses allowed the identification of VOCs (<a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/suppl/10.1021/acsomega.5c01134/suppl_file/ao5c01134_si_001.pdf">Supporting Information</a>, Table S1), which were distributed in eight chemical classes: alcohols, aldehydes, carboxylic acids, esters, ethers, phenols, hydrocarbons, and ketones. As observed, carboxylic acids were the most abundant class in all SBH, with values of 74.34 ± 13.03 and 70.95 ± 5.14% for <i>M. capixaba</i> and <i>M. quadrifasciata</i>, respectively, while phenols and hydrocarbons were minor compounds found in these samples (<a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/10.1021/acsomega.5c01134#fig4">Figure 4</a>).</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/ACS_Omega_2025_10_20_20550_20561_Figure_4_Box_plot_for_chemical_classes_of_M_quadrifasciata_red_bar_and_M_capixaba_blue_bar_stingless_bee_honey_2de866d99b.jpg" alt="ACS Omega 2025, 10, 20, 20550–20561: Figure 4. Box plot for chemical classes of M. quadrifasciata (red bar) and M. capixaba (blue bar) stingless bee honey." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_ACS_Omega_2025_10_20_20550_20561_Figure_4_Box_plot_for_chemical_classes_of_M_quadrifasciata_red_bar_and_M_capixaba_blue_bar_stingless_bee_honey_2de866d99b.jpg 109w," sizes="100vw" width="1282" height="1847"></p><h4><strong>4. Conclusion</strong></h4><p>This study conducted a detailed chemical characterization and a comprehensive evaluation of the antioxidant capacity of honey produced by stingless bees of the<i>Melipona</i> genus, collected in the state of Espírito Santo, Brazil. The results revealed a composition rich in carbohydrates, lipids, phenolic compounds, and VOCs.</p><p><i>M. capixaba</i> species exhibit the highest antioxidant capacity. The use of advanced techniques such as FT-MIR, NMR, and GC-MS, combined with spectrophotometric methods FRAP and DPPH, as well as the electrochemical CRAC assay, enabled a robust evaluation of the physicochemical and bioactive properties of SBH.</p><p>The data obtained, along with the application of chemometric tools, allowed for clear differentiation of the SBH samples based on their chemical profiles and antioxidant properties. These findings highlight the nutritional and functional value of SBH. Furthermore, this study contributes to the establishment of authenticity and quality standards, essential for regulatory purposes and for promoting the sustainability and global acceptance of SBH.</p>

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