<p><strong>The integration of MS Interpreter within NIST 26 provides an efficient way to evaluate fragmentation pathways and verify structural assignments for accurate-mass EI GC-MS data. Rather than relying solely on library match factors, users can directly compare measured accurate-mass spectra with proposed molecular structures, helping determine whether observed fragment ions are chemically reasonable.</strong></p><p>This workflow is particularly valuable when confirming library identifications, comparing alternative candidate structures, or evaluating user-proposed compounds. By combining accurate-mass measurements with fragmentation analysis, MS Interpreter provides an additional level of confidence during compound identification.</p><blockquote><p class="cke-user_style-important"><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/paper/33365"><strong>You can download PDF Handout for this guide HERE</strong></a></p></blockquote><h3><strong>What is MS Interpreter?</strong></h3><p>MS Interpreter is a structure-based fragmentation analysis tool integrated into the NIST Mass Spectral Library software.</p><p>It enables users to:</p><ul><li>Compare an accurate-mass spectrum with a proposed structure.</li><li>Predict likely fragmentation pathways.</li><li>Assign elemental formulas to fragment ions.</li><li>Evaluate molecular ion accuracy.</li><li>Determine whether observed fragments are chemically plausible.</li></ul><p>Unlike a conventional library search, which ranks candidate compounds based primarily on spectral similarity, MS Interpreter explains <i>why</i> fragments appear in the spectrum.</p><h3><strong>Sending Accurate-Mass Spectra from the Chromatogram Window</strong></h3><p>One of the most convenient features of NIST 26 is the ability to send spectra directly from the <strong>Chromatogram Window</strong> to MS Interpreter.</p><p>After chromatogram processing:</p><ul><li>Select the chromatographic peak of interest.</li><li>Right-click the result.</li><li>Choose <strong>Send to MS Interpreter</strong>.</li></ul><p>The software automatically transfers:</p><ul><li>the accurate-mass spectrum,</li><li>the proposed library structure,</li><li>and the associated library identification.</li></ul><p>The lower pane displays the measured accurate-mass spectrum, while the upper pane contains the proposed molecular structure from the library entry.</p><p>This direct transfer allows immediate evaluation of how well the proposed structure explains the measured fragmentation pattern.</p><h3><strong>Interpreting Fragment Ions</strong></h3><p>Once the spectrum and structure have been loaded, individual fragment ions can be examined interactively.</p><p>Selecting any annotated ion allows MS Interpreter to:</p><ul><li>calculate its elemental composition,</li><li>estimate the fragmentation pathway,</li><li>determine the mass error,</li><li>compare the theoretical and measured masses.</li></ul><p>For example, the molecular ion can be inspected to verify its mass accuracy. In the demonstration, the molecular ion showed an error of only <strong>0.6 ppm</strong>, providing strong evidence that the elemental composition was correctly assigned.</p><p>The same approach can then be applied to every major fragment within the spectrum.</p><h3><strong>Understanding Different "Send to MS Interpreter" Options</strong></h3><p>NIST 26 provides several ways to transfer information to MS Interpreter, each intended for a different purpose.</p><p>Sending the <strong>lower chromatogram spectrum</strong> transfers:</p><ul><li>the accurate-mass spectrum,</li><li>the associated library structure.</li></ul><p>This is the recommended workflow for evaluating accurate-mass EI data.</p><p>Sending information from the <strong>upper text section</strong> transfers only the spectrum without any structure.</p><p>This option is useful when users intend to evaluate their own proposed structures rather than the library hit.</p><p>Understanding the difference between these options ensures that the correct information is available for fragmentation analysis.</p><h3><strong>Comparing Alternative Library Candidates</strong></h3><p>The highest library match is not always the correct identification.</p><p>Closely related structural isomers often produce nearly identical EI spectra, making differentiation based solely on match factors difficult.</p><p>NIST 26 allows users to investigate alternative candidates by:</p><ul><li>opening the Library Search window,</li><li>selecting another library hit,</li><li>copying its structure,</li><li>pasting the structure into MS Interpreter,</li><li>comparing fragmentation with the measured spectrum.</li></ul><p>This workflow allows users to determine whether a lower-ranked candidate provides a more chemically reasonable explanation for the observed fragmentation.</p><h3><strong>Copying Structures from Library Search</strong></h3><p>Alternative structures can be transferred directly from the <strong>Library Search Window</strong>.</p><p>The workflow is straightforward:</p><ul><li>Perform a library search.</li><li>Select any candidate spectrum.</li><li>Copy the molecular structure to the Windows clipboard.</li><li>Open MS Interpreter.</li><li>Paste the structure.</li></ul><p>The accurate-mass spectrum remains unchanged while the proposed structure is replaced, allowing direct comparison between multiple candidate molecules.</p><p>This approach is especially valuable when several library hits produce similar match factors.</p><h3><strong>Evaluating User-Proposed Structures</strong></h3><p>MS Interpreter is not limited to library entries.</p><p>Users can also evaluate completely new structures that are absent from the NIST library.</p><p>The workflow consists of:</p><ul><li>Creating or editing a structure using an external chemical drawing program (for example ChemSketch).</li><li>Copying the structure to the Windows clipboard.</li><li>Sending the accurate-mass spectrum to MS Interpreter.</li><li>Pasting the user-generated structure into the structure window.</li></ul><p>The software then attempts to explain the observed fragmentation using the newly proposed molecule.</p><p>This capability makes MS Interpreter particularly useful for research applications involving unknown compounds, newly synthesized molecules, degradation products, or metabolites that are not yet represented in commercial spectral libraries.</p><h3><strong>Using Structure Editors Efficiently</strong></h3><p>When evaluating structural variants, users rarely need to draw molecules from scratch.</p><p>Instead, an existing library structure can be:</p><ul><li>exported to a structure editor,</li><li>modified,</li><li>copied back into MS Interpreter.</li></ul><p>Even relatively small structural changes—such as relocating a methyl group or modifying branching—can then be evaluated rapidly.</p><p>This significantly accelerates comparison of structural hypotheses.</p><h3><strong>Fragmentation Alone May Not Resolve Isomers</strong></h3><p>One important conclusion demonstrated in the presentation is that accurate-mass fragmentation alone is not always sufficient to distinguish closely related isomers.</p><p>Several candidate structures may generate nearly identical:</p><ul><li>molecular ions,</li><li>fragment ions,</li><li>fragmentation pathways.</li></ul><p>In these situations, additional chromatographic information becomes essential.</p><p>The presenter recommends combining MS Interpreter results with:</p><ul><li>retention time,</li><li>preferably retention index (RI),</li><li>chromatographic behavior.</li></ul><p>Retention indices provide an independent identification parameter that complements accurate-mass spectral interpretation and frequently allows confident discrimination between structural isomers.</p><h3><strong>Practical Applications</strong></h3><p>MS Interpreter is particularly useful when:</p><ul><li>confirming chromatogram identifications,</li><li>evaluating lower-ranked library matches,</li><li>testing alternative structural hypotheses,</li><li>interpreting fragmentation pathways,</li><li>investigating unknown compounds,</li><li>supporting accurate-mass EI GC-MS identification,</li><li>combining fragmentation analysis with retention indices.</li></ul><p>Rather than replacing library searching, MS Interpreter serves as a complementary tool that helps explain why a proposed identification is chemically consistent with the observed spectrum.</p><h3><strong>Summary</strong></h3><p>The integration of <strong>MS Interpreter</strong> into <strong>NIST 26</strong> significantly enhances the interpretation of accurate-mass EI GC-MS data by linking measured fragment ions directly to proposed molecular structures. Users can quickly transfer spectra from the Chromatogram Window, compare alternative library candidates, evaluate user-generated structures, and investigate fragmentation pathways without leaving the NIST environment.</p><p>While accurate-mass fragmentation provides valuable structural evidence, the presentation also demonstrates that closely related isomers may still produce nearly indistinguishable spectra. For this reason, combining MS Interpreter with chromatographic information—particularly retention indices—offers the highest confidence for compound identification in routine and research GC-MS workflows.</p>

MS Interpreter for EI Accurate Mass Data, Correlating Structure to m/z

<p><strong>Wiley, a global leader in authoritative content and research intelligence for the advancement of scientific discovery, innovation, and learning, today announced the release of the multi-format </strong><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/2461"><i><strong>NIST / EPA / NIH EI Mass Spectral Library 2026</strong></i><strong> </strong></a><strong>and </strong><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/2462"><i><strong>NIST MS/MS Spectral Library 2026</strong></i></a><strong>.</strong></p><p>Developed by the experienced mass spectrometry (MS) team at the National Institute of Standards and Technology (NIST), these databases represent the culmination of more than four decades of comprehensive evaluation and expansion, making it an essential resource for those analyzing mass spectra.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Wiley_NIST_EPA_NIH_EI_Mass_Spectral_Library_2026_af64f091bd.jpg" alt="Wiley: NIST / EPA / NIH EI Mass Spectral Library 2026" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Wiley_NIST_EPA_NIH_EI_Mass_Spectral_Library_2026_af64f091bd.jpg 111w," sizes="100vw" width="1531" height="2159"></p><h4><strong>New in the 2026 release:</strong></h4><ul><li>The <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/2461"><i><strong>NIST/NIH/EPA EI Mass Spectral Library</strong></i></a> includes <strong>35,000+ new compounds</strong>, bringing the total to <strong>431,000+ EI (electron ionization) spectra</strong>, with expanded coverage of biologically, environmentally, and industrially relevant compounds.</li><li>The <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/2462"><i><strong>NIST MS/MS Mass Spectral Library</strong></i></a> now contains <strong>3.2 million+ spectra</strong> across <strong>68,600+ compounds</strong>, spanning metabolites, drugs, pesticides, peptides, lipids, glycans, extractable and leachable compounds, surfactants, and contaminants.</li><li>The<i> <strong>GC Retention Index Library </strong></i>added over <strong>35,000 compounds</strong>, further enhancing compound identification workflows.</li><li>The underlying <strong>NIST MS Search software</strong> has also been extensively updated and now includes chromatogram analysis for GC-MS or LC-MS/MS workflows.</li><li><strong>From 2026, the EI and MS/MS libraries are available as separate products</strong>. Both can be ordered through Wiley, with bundle options available.</li></ul><p>“<i>Wiley distributes NIST EI 2026 in more instrument formats than any other NIST 2026 provider,</i>” said Graeme Whitley, Senior Director, Data Science Solutions at Wiley. “<i>In addition to the standalone NIST libraries, Wiley also offers customers the option to extend their capabilities with the </i><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/887"><i><strong>Wiley Registry</strong> </i></a><i>and </i><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/934"><i><strong>KnowItAll GC-MS</strong></i></a><i><strong> and </strong></i><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1942"><i><strong>LC-MS libraries</strong></i></a><i>, delivering broader coverage and flexibility for evolving analytical workflow needs.</i>”</p><p>The EI library is available in multiple instrumentation manufacturer formats, while the MS/MS library is provided in NIST format. Together, these libraries support high-confidence analysis across GC-MS and LC-MS workflows, helping laboratories confidently improve identification and streamline analytical processes.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Wiley_NIST_MS_MS_Mass_Spectral_Library_2026_899749d679.jpg" alt="Wiley: NIST MS/MS Mass Spectral Library 2026" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Wiley_NIST_MS_MS_Mass_Spectral_Library_2026_899749d679.jpg 110w," sizes="100vw" width="1526" height="2160"></p><h5><strong>Learn more at Wiley Science Solutions:</strong></h5><ul><li>Visit our web for more information about the <a target="_blank" rel="noopener noreferrer" href="https://sciencesolutions.wiley.com/solutions/technique/gc-ms/nist-epa-nih-mass-spectral-library/"><i><strong>NIST/EPA/NIH EI Mass Spectral Library 2026</strong></i></a></li><li>Visit our web for more information about the <a target="_blank" rel="noopener noreferrer" href="https://sciencesolutions.wiley.com/solutions/technique/lc-ms/nist-ms-ms-mass-spectral-library-2026/"><i><strong>NIST MS/MS Mass Spectral Library 2026</strong></i></a></li></ul><h5><strong>About Wiley</strong></h5><p>Wiley is a global leader in authoritative content and research intelligence for the advancement of scientific discovery, innovation, and learning. With more than 200 years at the center of the scholarly ecosystem, Wiley combines trusted publishing heritage with AI-powered platforms to transform how knowledge is discovered, accessed, and applied. From individual researchers and students to Fortune 500 R&amp;D teams, Wiley enables the transformation of scientific breakthroughs into real-world impact. From knowledge to impact—Wiley is redefining what's possible in science and learning.&nbsp;</p>

Wiley Releases NIST Mass Spectral Library 2026 in Multiple Instrument-Ready Formats

<p><strong>Our Library never stops expanding. What are the most recent contributions to LabRulezGCMS Library in the week of 6th July 2026? Check out new documents from the field of the gas phase, especially GC and GC/MS techniques!</strong></p><blockquote><p><span style="font-size:20px;">👉 </span><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library"><span style="font-size:20px;"><strong>SEARCH THE LARGEST REPOSITORY OF DOCUMENTS ABOUT GCMS AND RELATED TECHNIQUES</strong></span></a></p></blockquote><blockquote><p><strong>👉 Need info about different analytical techniques?</strong> Peek into <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library"><strong>LabRulezLCMS</strong></a> or <a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/library"><strong>LabRulezICPMS</strong></a> libraries.</p></blockquote><p>This week we bring you brochure by <strong>Agilent Technologies, </strong>presentation by <strong>MDCW / University of Washington </strong>and posters by <strong>Shimadzu / ASMS</strong> and <strong>Thermo Fisher Scientific</strong> <strong>/ ASMS!</strong></p><h3><strong>1. Agilent Technologies: Operational efficiency for your GC and GC/MS labs with the Agilent 8860B gas chromatography system</strong></h3><ul><li>Brochure</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/br_8860b_gc_5994_9206en_agilent_7b7b766cd2.pdf"><strong>Full PDF for download</strong></a></li></ul><section><div><div><div><div><div><div><p>The brochure presents the <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=10&amp;search=8860B"><strong>Agilent 8860B GC system</strong></a> as a routine GC and GC/MS platform focused on operational efficiency, reliable performance, intelligent diagnostics, and sustainability. It is positioned as a next-generation GC workhorse for laboratories that need consistent, high-quality data while increasing throughput and reducing downtime. Key performance features include dual sample injection capabilities, improved repeatability for retention time and peak area, electronic pneumatics control, retention time locking for method transfer, and a built-in oven light to simplify maintenance and column installation.</p><p>A major theme is <strong>instrument intelligence</strong> through the Agilent GC Assist interface. The system provides browser-based access to instrument status, methods, sequences, logs, diagnostics, maintenance information, and help resources. Built-in tools such as early maintenance feedback, system health reporting, automated and user-initiated diagnostics, peak evaluation, and self-guided troubleshooting are designed to help laboratories detect issues early, maintain uptime, and reduce the need for expert-level intervention during routine operation.</p><p>The brochure also emphasizes <strong>sustainability and resource management</strong>. The 8860B GC includes gas and power usage reporting, method-based monitoring, alerts for abnormal gas use, and tools for detecting possible leaks or restrictions. Agilent highlights helium conservation options, including a helium conservation module that can reduce helium consumption by switching to an alternative gas during idle periods, as well as support for hydrogen and nitrogen carrier gases with built-in hydrogen safety features. These functions are presented as ways to reduce operating costs, conserve resources, and protect workflows from helium supply disruptions.</p><p>Finally, the brochure describes the broader <strong>Agilent GC ecosystem</strong> around the 8860B. The system supports multiple inlets, detectors, autosamplers, headspace sampling, single quadrupole GC/MS compatibility, OpenLab CDS, DA Express, MassHunter software, Agilent consumables, columns, and CrossLab services. Together, these elements are presented as a complete workflow for routine laboratories that need flexibility, compliance support, service coverage, method consulting, training, and long-term value from their GC investment.</p><h3><strong>2. MDCW / University of Washington: Implementing Tile-Based Fisher Ratio Analysis of GC×GC-TOFMS Data to Obtain a Master Peak Table of All Detected Analyte Compounds in Many Petroleum-Based Samples</strong></h3><ul><li>Presentation</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/O_9_Halvorsen_136808e314.pdf"><strong>Full PDF for download</strong></a></li></ul><section><div><div><div><div><div><div><p>The presentation describes the development of a chemometric workflow for advanced fuel sample analysis using GC×GC-TOFMS data. The work was carried out by the University of Washington in collaboration with Chevron Technical Center, with the goal of improving the characterization of complex petroleum-based samples. Moving from conventional GC to comprehensive two-dimensional GC increased peak capacity and chromatographic resolution, but also created the need for more advanced methods to generate reliable peak tables across many chemically diverse fuel samples.</p><p>The key method presented is a tile-based Fisher Ratio approach implemented through <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/348"><strong>ChromaTOF Tile</strong></a><strong>.</strong> This method identifies analytes that show statistically significant concentration differences between sample classes. Instead of relying only on peak detection or manual alignment, the workflow uses chromatographic “tiles” to reduce the impact of retention-time shifting and to capture both major and trace-level components. The study included multiple fuel classes, including hydrobate, reformate, naphtha, FCC gasoline, and blanks.</p><p>Because Fisher Ratio values alone do not directly indicate whether a compound is truly detectable, the authors added a blank-based p-testing strategy. Three blank chromatograms were used to estimate background signal distributions for each tile, and confidence intervals were then applied to determine whether each detected hit was present in individual sample classes. This produced a master peak table covering 719 hits across nine fuel sample classes. The results showed good reproducibility, with only 6.3% of classifications being heterogeneous across replicates.</p><p>Overall, the presentation concludes that the tile-based workflow can generate comprehensive and reproducible peak tables with reduced user intervention, while preserving the ability to recover trace analytes in complex petroleum samples. The approach should be broadly applicable to other complex sample types and could also be adapted using chemometric metrics other than Fisher Ratio, depending on the experimental design and analytical goals.</p><h3><strong>3. Shimadzu / ASMS: Is Your Next Sip Safe? A Simple, Rapid Method for Measuring volatile PFAS in Juices.</strong></h3><ul><li>Poster</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/TP_143_Is_Your_Next_Sip_Safe_A_Simple_Rapid_Method_for_Measuring_volatile_PFAS_in_Juices_a6ed9414c0.pdf"><strong>Full PDF for download</strong></a></li></ul><p>Per- and polyfluoroalkyl substances (PFAS) pollution is a growing global concern due to links with adverse health effects, many of which remain poorly understood. 1 Accurate detection and quantification are therefore essential. While PFAS analysis has traditionally focused on water, attention is rapidly expanding to food and beverages, where testing remains limited despite high stakes and increasing regulations. 2 A recent PFAS lawsuit against a juice manufacturer underscored the heightened public scrutiny of PFAS in juices, placing food safety and brand reputation at risk. 3 This study presents a Headspace Solid-Phase Microextraction– Triple Quadrupole Gas Chromatography/Mass Spectrometry (HS-SPME GC/MS/MS) method for PFAS quantitation in juices. GC/MS enables analysis of volatile PFAS unsuitable for LC/MS, while HS-SPME offers rapid analysis with minimal sample preparation in complex matrices.</p><h4><strong>Methods</strong></h4><p>A volatile PFAS analysis method was developed on a <strong>Shimadzu </strong><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=1&amp;search=GCMS-TQ8040+NX"><strong>GCMS-TQ8040 NX</strong></a> with an <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=1&amp;search=AOC-6000+Plus"><strong>AOC-6000 Plus multifunctional autosampler</strong></a> equipped with a solid phase microextraction (SPME) module (Figure 1).</p><h4><strong>Results&nbsp;</strong></h4><p>The system was deemed free of contaminants and inferences. None of the target PFAS in the method blank were found in quantifiable concentration. In the study, the calibration curve for each target included at least seven calibrators. Calibration curve results showed a good linear fit for all compounds with coefficient of determination (R2 ) ≥ 0.993. The linear range and R2 of each PFAS target are shown in Table 3.</p><h4><strong>Conclusion</strong></h4><p>Overall, these results demonstrate the robustness and reliability of the method for PFAS analysis in two carton apple juices (Brands X and Y), one plastic bottled apple juice (Brand X), and a berry blend carton juice (Brand X). Given the diversity of matrices evaluated, the method may also be suitable for other beverages, including sports drinks and vitamin-enhanced waters</p><h3><strong>4. Thermo Fisher Scientific / ASMS: Enhanced sensitivity for the quantitative analysis of pesticides using a GC Orbitrap MS</strong></h3><ul><li>Poster</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/po_004706_lsms_pesticides_exploris_gc_efs_po004706_asms2026_na_en_5f51b18742.pdf"><strong>Full PDF for download</strong></a></li></ul><p>Detection of pesticide residues in fruits and vegetables is essential for food safety, but it can be challenging in complex, highly pigmented matrices due to interferences. Orbitrap technology provides high resolution and mass accuracy, enabling confident identification of coeluting and isobaric compounds while reducing false results. Furthermore, the FS-HRAM acquisition enables simultaneous quantitation and screening within a single analysis with the capability of retrospective data analysis, allowing laboratories to reprocess datasets for additional or emerging compounds without re-injecting samples. The <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/2419"><strong>Orbitrap Exploris GC S mass spectrometer</strong></a><strong> </strong>features the Thermo Scientific NeverVent Advanced Electron Ionization Source (NVAEI) which offers an improved design providing enhanced sensitivity and robustness, allowing for increased instrument uptime and maximized sample throughput for rapid return on investment (ROI).</p><h4><strong>Materials and methods</strong></h4><h5><strong>Data analysis&nbsp;</strong></h5><p>Data was acquired, processed and reported using the <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/76"><strong>Thermo Scientific Chromeleon Chromatography Data System (CDS) software</strong></a>, which provides integrated instrument control, automated workflows, and an intuitive interface for data analysis, customizable reporting, and compliant data management in accordance with FDA 21 CFR Part 11 and European Commission (EU) Annex 11. Its advanced reprocessing capability streamlines sequence setup, data review, and reporting offering the possibility to easily flag and check compliance with the current regulations.</p><p>Results Compliant analyte identification The use of HRAM-GCMS reduces the matrix interferences ensuring a confident and selective identification of analytes (Figure 1). All target compounds satisfied the SANTE criteria at the default MRL of 10 µg/kg and more than 90% were confirmed at concentrations of 1 µg/kg following the SANTE/11312/2021v2026 guidance criteria of:&nbsp;</p><ul><li>two ions were detected for each pesticide with mass accuracy ≤ 5 ppm with precursor and product ions in the extracted ion chromatograms fully overlapped,&nbsp;</li><li>due to the added value of accurate mass measurement, matching ion ratios is not necessary, however, an ion ratio (IR) deviation within ± 30% (relative) of the average of calibration standards from the same sequence was considered to provide additional support for identification</li><li>retention times (RT) within a tolerance of ± 0.1 minutes</li></ul><p>Sensitivity performance (IDL) and analytical linearity Instrument sensitivity was evaluated using calculated IDLs derived from replicate injections of low-level, matrix-matched standards. The Orbitrap Exploris GC S demonstrated detection limits at levels at or below 0.5 µg/kg for most of the investigated pesticides (Figure 2). Linear dynamic range was evaluated using matrix-matched calibration curves ranging 0.5–200 µg/kg, with each calibration level injected in triplicate. All target analytes demonstrated excellent linearity, with coefficients of determination (R²) &gt; 0.993, response factor (%RSD) values below 20% across the calibration range, and ion ratios (IRs) within ±30% of the average calibration standard values. System suitability for quantitative analysis was confirmed by calculated concentrations within ±20% of expected values and recoveries ranging from 96% to 104%. An example of calibration curve for Aldrin is shown in Figure 3.</p><h4><strong>Conclusions&nbsp;</strong></h4><p>The results obtained in these experiments demonstrate that the Orbitrap Exploris GC S mass spectrometer equipped with NeverVent AEI ion source represents a reliable tool for analysis of pesticides in complex matrices.&nbsp;</p><ul><li>The Orbitrap Exploris GC S offers a simple approach for the multiresidue analysis of pesticides allowing for full-scan acquisition combined with high mass resolving power&nbsp;</li><li>The NeverVent AEI ion source is designed for ultra-trace concentration detection, making it ideal for challenging applications ensuring detection limits at levels at or below 0.5 µg/kg for most of the investigated pesticides&nbsp;</li><li>Confident identification of compounds can be easily achieved through i). high spectral quality, ii). high spectral fidelity, ensuring consistent spectrum independently from concentration, and iii). consistent mass accuracy irrespectively of analyte concentration and time&nbsp;</li><li>System suitability for quantitative analysis was demonstrated with R2 &gt;0.993, RF %RSD across the entire calibration curve &lt; 20, and IRs within ± 30% of the average of calibration standards, calculated amounts within 20% the expected values, and percentage recovery (%) ranging from 96 to 104.</li></ul></div></div></div></div></div></div></section></div></div></div></div></div></div></section>

News from LabRulezGCMS Library - Week 28, 2026

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Everything from the world of analytical chemistry in one place. We connect people in solving their problems. At Labrulez you will find all the necessary information easily, quickly and clearly. Stop searching and start finding.

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My main interest is the identification of organic compounds by mass spectrometry in organic mixtures.

James Little/Mass Spec Interpretation Services

Bruker

<div><div><div><div><p><strong>Atmospheric disturbance is a major problem in Fourier-transform infrared (FT-IR) spectroscopy. The different vibrational modes of water vapour and carbon dioxide in a laboratory atmosphere have their absorption bands in the whole mid infrared and far infrared (FIR) spectral range. This reduces instrument sensitivity and stability and can even mask relevant spectral features of the sample. Common approaches to reducing these effects are drying, purging or retroactive compensation by data manipulation. To solve the problem at the root, is to not only keep water and CO<sub>2</sub> content constant, but to eliminate it by evacuation of the whole beam path.</strong><br><br>In this webinar, Dr. Xia Stammer, FT-IR application scientist at Bruker Optics, will describe how a vacuum not only terminates the water lines, but essentially increases stability, sensitivity, reproducibility, and thus the overall performance of the spectrometer. This is of great importance for many high-end research applications such as FIR/THz spectroscopy, catalysis, surface analysis, emission, low-temperature spectroscopy, material research, solid state physics, and optronics.</p><h5><strong>Key Learning Objectives</strong></h5></div><div><div><div><div><div><div><ul><li>Find out how your research will benefit from FT-IR vacuum spectrometers</li><li>Learn about many practical examples from various demanding research fields</li><li>Understand the basic working principle of the Step Scan technique</li></ul><h5><strong>Who Should Attend</strong></h5></div></div></div></div></div><div><div><div><div><div><div><ul><li>Ph.D. students, post-docs, and professors</li><li>University staff and students</li><li>Research institution staff and project leaders</li><li>Physicists and materials scientists</li><li>Catalysis researchers</li><li>Professionals in semiconductor R&amp;D</li><li>Enthusiastic FT-IR spectroscopists</li></ul><h5><strong>Certificate of Attendance</strong></h5></div></div></div></div></div><div><div><div><div><div><div><p>All webinar participants can request a certificate of attendance, including a learning outcomes summary, for continuing education purposes.</p><blockquote><p><strong>Presenter: </strong>Dr. Xia Stammer (Application Scientist FT-IR, Bruker Optics)</p></blockquote></div></div></div></div></div></div></div></div></div></div></div>

Bruker: Vacuum Benefits for High-End Research Using FT-IR Technique

Vacuum Benefits for High-End Research Using FT-IR Technique

Dr. Xia Stammer explains how vacuum improves spectrometer performance by increasing stability, sensitivity, and reproducibility while eliminating water cooling.

Vacuum Benefits for High-End Research Using FT-IR

<div><div><div><div><p><strong>Our part two of the "FT-IR Spectroscopy in Academia" series is all about physics. Xia Stammer starts by introducing the technical principles of FT-IR spectroscopy. She explains how an interferometer works and how we can use its capabilities to answer typical, unusual and of course difficult questions in physics. Our presenter will then give an overview of the applications of FT-IR spectroscopy in physics.</strong></p><h5><strong>Goal of the webinar:</strong></h5></div><div><div><div><div><div><div><ul><li>Provide a fundamental introduction to the applications in which FT-IR is used in current physics research and to provide the audience with a basic technical understanding of infrared spectroscopy.</li></ul><h5><strong>Who Should Attend?</strong></h5></div></div></div></div></div><div><div><div><div><div><div><ul><li>PhD students</li><li>University staff and junior professors</li><li>Optics and spectroscopy enthusiasts</li><li>Research and development professionals</li></ul><h5><strong>Topics Discussed:</strong></h5></div><div><div><div><div><div><div><ul><li>Technical principles of FT-IR spectroscopy</li><li>Basics of time-resolved spectroscopic techniques</li><li>Meta material characterization</li><li>Emission spectroscopy (VCSEL, thermal)</li><li>Semiconductors and silicon</li><li>Superconductors</li></ul><blockquote><p><strong>Presenter: </strong>Dr. Xia Stammer&nbsp;</p><p>Dr. Xia Stammer studied physical chemisty at Ruhr-Uni Bochum and KIT with a focus on surface functionalization and characterization.</p><p><strong>Presenter: </strong>Dr. Simon Hugo Schlindwein</p><p>Dr. Simon Hugo Schlindwein studied chemistry at the University of Stuttgart with a focus on organic phosphorus and sulfur chemistry.</p></blockquote></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div>

Bruker: FT-IR in Academia: Physics Applications

 FT-IR in Academia: Physics Applications 

This webinar provides a fundamental introduction to FTIR applications in current physics research and offers a basic technical overview of infrared spectroscopy

 FT-IR in Academia: Physics Applications

<div><div><div><div><div><div><div><div><div><div><div><div><div><div><div><div><div><div><div><p><strong>This 35-minute webinar gives a general outline of the applicability of infrared spectroscopy in the field of chemistry. The speakers briefly explain the basics of FT-IR spectroscopy and the according techniques to obtain molecular information. The goal is to give the audience a clear overview of the possible applications of FT-IR spectroscopy in chemistry. There will be a moderated live Q&amp;A session afterwards.</strong></p><h5><strong>Who Should Attend?</strong></h5></div><div><div><div><div><div><div><ul><li>PhD students</li><li>University staff</li><li>Laboratory managers</li><li>Junior professors</li></ul><h5><strong>Topics Discussed:</strong></h5></div><div><div><div><div><div><div><ul><li>FT-IR fundamentals and measurement techniques</li><li>reaction tracings</li><li>Investigation of catalytic processes</li><li>Crystallinity and polymorphism</li><li>Spectroscopy in the glovebox</li><li>FT-IR microscopy&nbsp;</li></ul></div></div></div></div></div></div></div></div></div></div></div></div></div></div><blockquote><p><strong>Presenter: </strong>Dr. Xia Stammer&nbsp;</p><p>Dr. Xia Stammer studied physical chemisty at Ruhr-Uni Bochum and KIT with a focus on surface functionalization and characterization.</p><p><strong>Presenter: </strong>Dr. Simon Hugo Schlindwein</p><p>Dr. Simon Hugo Schlindwein studied chemistry at the University of Stuttgart with a focus on organic phosphorus and sulfur chemistry.</p></blockquote></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div>

Bruker: FT-IR in Academia: Chemistry Applications

FT-IR in Academia: Chemistry Applications

This 35-minute webinar gives a general outline of the applicability of infrared spectroscopy in the field of chemistry.

<div><div><div><div><div><div><div><div><div><div><div><div><div><div><div><div><div><div><div><div><div><div><div><p><strong>Our third and last part of the series "FT-IR Spectroscopy in Academia" is all about bio sciences. Martin Luft and Michel Stromereder begin their presentation with a brief look at the literature and continue by highlighting recent advances in protein research. More fundamental applications are also presented, with regular dips into adjacent topics to demonstrate the true value of FT-IR in the bio science.</strong></p><h5><strong>Goal of the Webinar:</strong></h5></div><div><div><div><div><div><div><p>Demonstrate the unique abilities and high relevance of FT-IR spectroscopy in bio science and provide the audience with a basic technical understanding of how proteins and other complex biological samples are analyzed.</p><h5><strong>Who Should Attend:</strong></h5></div></div></div></div></div><div><div><div><div><div><div><ul><li>PhD students, post-docs, professors</li><li>University staff and students</li><li>Biotech researchers</li><li>Biotech industry professionals</li><li>Bio science enthusiasts</li></ul><h5><strong>Topics Discussed:</strong></h5></div><div><div><div><div><div><div><ul><li>Proteins in biology, pharma, and food science</li><li>API and formulation development in pharma</li><li>Biochemicals and biopolymers in material science</li><li>Biofluids and tissue imaging in medical science</li></ul></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div><blockquote><p><strong>Presenter: </strong>Martin Luft (Application Specialist)</p><div><p>Martin Luft has been an application specialist in the field of FT-IR spectroscopy and its application in life science for more than 20 years.</p></div><p><strong>Presenter: </strong>Michel Stromereder (Product Manager)</p><p>Michel Stromereder joined Bruker as a product manager and is responsible for the life science solution portfolio of the INVENIO product line.</p></blockquote></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div>

Bruker: FT-IR in Academia: Bio Science Applications

FT-IR in Academia: Bio Science Applications

Learn about the unique role of FT-IR in biosciences and gain a basic understanding of how proteins and complex biological samples are analyzed.

<div><div><div><div><p><strong>As semiconductor technology proceeds towards nanoscale single crystalline devices, the requirements in material purity and manufacturing accuracy become more grave and demanding. Both semiconductor material R&amp;D and process analytical technology are essential to support the semiconductor line in its advancement.</strong></p><p>FT-IR stands out as an easy and effective tool to investigate the fundamentals of semiconductors among other techniques. It is non-destructive, fast and highly sensitive for impurity quantification or failure analysis.</p><p>In line with this, Bruker has held a webinar illustrating how FT-IR can assist in R&amp;D or process control by delivering in-depth analysis of semiconductor materials and devices.</p><h5><strong>Our Application Expert gives an Overview of:</strong></h5></div><div><div><div><div><div><div><ul><li>Silicon quality control using FT-IR</li><li>Room and low temperature carbon and oxygen quantification in Silicon</li><li>Shallow impurity quantification in Silicon</li><li>Low temperature photoluminescence for Si QC</li><li>Semiconductor device characterization and development (laser, diode, sensors etc.)</li><li>Phonon spectroscopy and photoluminescence spectroscopy for band structure studies.</li></ul><h5><strong>Who Should Attend:</strong></h5></div><div><div><div><div><div><div><ul><li>QC managers</li><li>Head of laboratories</li><li>Head of analytics</li><li>Lab technicians</li><li>Researchers</li></ul><blockquote><p><strong>Presenter: </strong>Dr. Dan Wu (Application Manager at Bruker Optics since over 10 years.)</p></blockquote></div></div></div></div></div></div></div></div></div></div></div></div></div></div>

Bruker: When IR Light Meets Semiconductor

When IR Light Meets Semiconductor

Bruker has held a webinar illustrating how FT-IR can assist in R&D or process control by delivering in-depth analysis of semiconductor materials and devices.

<p><strong>A broad range of techniques (such as XRD, AFM, XRM etc.) can be used to shed light on the working of energy storage materials, among which FT-IR enables time-resolved in-situ monitoring of (electro)chemical processes, e.g. in a lab-level battery model system.&nbsp;</strong></p><p>The combination of FT-IR spectroscopy with electrochemistry offers insight in the material activity and reaction process on a molecular level in addition to the electrochemical response of the system.</p><blockquote><p><strong>Presenter: &nbsp;</strong>Dr. Sergey Shilov (North America Product Manager, Science Business Unit, Bruker Optics)</p><p>Dr. Sergey V. Shilov is a Product Manager for North America at Bruker Optics. Sergey joined Bruker in 2001. He is responsible for the support and development of new applications for the Bruker research FTIR systems. He received his Ph.D. in 1992 from the Russian Academy of Sciences in Polymer Physics and his M.S. from St. Petersburg State University (Russia) in Physics in 1986. Alexander Von Humboldt Foundation (Germany) awarded him a research fellowship in 1996. Sergey published 37 papers in peer-reviewed journals. His research interests include time-resolved FTIR spectroscopy, surface science, polymer, and life-science applications.&nbsp;</p></blockquote>

Bruker: IR Spot on green energy, battery research and CO2 reduction

IR Spot on green energy, battery research and CO2 reduction

<p><strong>In this ~45 minute webinar Sebastian Primpke of the renowned Alfred-Wegener-Institute will tell you about the daily work of a microplastic researcher, the challenges in harmonization and why they use FT-IR imaging as the main tool. The session will conclude with a live Q&amp;A.</strong></p><div><h5><strong>Goals of the webinar:</strong></h5><ul><li>Provide insights into the work of experts in the field of microplastic particle analysis.</li><li>Attendees will learn about best practices, the future of microplastic analysis and the technologies involved.</li></ul><h5><strong>Topics discussed:</strong></h5><ul><li>Techniques used for microplastics analysis</li><li>Requirements for standardization and automation</li><li>Applicational example: drinking water</li><li>Applicational example: treated waste water</li><li>siMPle software and FT-IR imaging technology</li></ul><h5><strong>Who should attend:</strong></h5><ul><li>Microplastics Enthusiasts</li><li>Analytical Service Laboratories</li><li>Environmental Scientist</li></ul><blockquote><p><strong>Presenter: </strong>Dr. Sebastian Primpke</p><div><p>Dr. Sebastian Primpke entered the field of microplastic analytics at the Alfred-Wegener-Institute Helmholtz Centre for Polar- and Marine Research in 2015. In his current research&nbsp; he is focused on the automation and harmonization of spectroscopic analyses of microplastic particles.</p></div><p><strong>Presenter: </strong>Dr. Marten Seeba</p><p>Dr. Marten Seeba graduated in chemistry from the University of Göttingen before joining Bruker as an application expert for FT-IR and IR laser microscopy. He is a point of contact for our customers and as such has gained a great deal of expertise in many applications such as microplastics, pharmaceuticals, tissue analysis and materials science.</p></blockquote></div>

Bruker: The harmonization of microplastics analysis and the role of FT-IR imaging

The harmonization of microplastics analysis and the role of FT-IR imaging

This webinar explores the work of microplastic researchers, challenges in harmonization, and why FT-IR imaging is key.

Harmonizing Microplastics Analysis with FT-IR Imaging

<div><div><div><div><p><strong>This webinar is aimed at the packaging industry, or more precisely, specialists involved in packaging in the food industry. In a first hands-on session, our host will first present two samples and then analyze them together with the audience.&nbsp;</strong></p><p>First, we will look for an EVOH layer in a multi-layer packaging film and then we will check the influence of the adhesive in a cold weld on a candy bar packaging. After that, the utility of FT-IR will be further illustrated briefly by other use-cases, before we continue with the question and answer session.</p><h5><strong>What you will learn about:</strong></h5></div><div><div><div><div><div><div><ul><li>FT-IR microscopy in packaging failure analysis</li><li>Multi-layer polymer films and very thin layers (EVOH)</li><li>Behavior of adhesives in complex matrices</li><li>Troubleshooting of food packaging</li></ul><h5><strong>What is the goal of the webinar:</strong></h5></div><div><div><div><div><div><div><ul><li>Demonstrate the utility of FT-IR microscopy</li><li>Showcase the importance of unbiased data</li><li>Highlight the unique advantages of IR imaging</li></ul><h5><strong>We will discuss:</strong></h5></div></div></div></div></div><div><div><div><div><div><div><ul><li>Application example: Multilayer-Film with EVOH layer smaller than 2 µm</li><li>Application example: Cold weld seal on a candy bar wrapper</li><li>Further application examples from packaging materials</li></ul><h5><strong>Who should attend:</strong></h5></div></div></div></div></div><div><div><div><div><div><div><ul><li>Research experts in food packaging development</li><li>QC specialists for food packaging</li><li>Polymer experts and researchers</li></ul><blockquote><p><strong>Presenter: </strong>Eric Klein, Bruker Optics (Sales &amp; Application / Compact Systems &amp; Micro Analysis)</p><p>Eric Klein started as an application specialist at Bruker in 2009 and has since taken on a leading role as solution expert in failure and root cause analysis using FT-IR microscopy. He has presented multiple webinars on the topic and likes to engage with the audience in Q&amp;A sessions.</p></blockquote></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div>

Bruker: Troubleshooting Food Packaging Materials by µ-FT-IR

Troubleshooting Food Packaging Materials by µ-FT-IR

This webinar shows how FT-IR microscopy supports the food packaging industry by analyzing multilayer films, adhesives, and solving common packaging issues.

<div><div><div><div><div><div><div><div><div><p><strong>FT-IR technique is an indispensable analytical tool in most chemical labs, analytical centers and quality control departments. FT-IR spectroscopy is an ease to use and non-destructive analytical method for verification, identification or quantification. To face the daily challenges arising from high sample amount, unknown materials and multiple (maybe unexperienced) users, you need a highly flexible FT-IR spectrometer with user-friendly automation and outstanding performance.</strong></p><p>Bruker cares about your need and presents you the INVENIO spectrometer platform to make your daily work easy and convenient. In the upcoming free-of-charge webinar on the 18th of March we will focus on the difficulties in analytical labs and explain which features of INVENIO can help in such situations.&nbsp;</p><h5><strong>Key Learning Objectives</strong></h5></div><div><div><div><div><div><div><p>The latest advances in the instrumentation and applications of vibrational spectroscopy for the chemical analysis of surfaces will be reviewed in this presentation with a thorough discussion of the following topics:</p><ul><li>Surface characterization techniques: ATR (attenuated total reflection), including GATR (grazing angle germanium ATR): External (specular) reflection, including IRRAS (infrared reflection and absorption spectroscopy); and DRIFTS (Diffuse Reflection Infrared Fourier Transform Spectroscopy)</li><li>Characterization of thin films and molecular monolayers deposited onto metallic, semiconductor, and dielectric substrates</li><li>Heterogeneous gas-solid catalysis studies of gases interacting with catalytic surfaces</li><li>Optimization of FT-IR instrument parameters for surface analysis</li><li>Techniques to reduce the spectral contribution of atmospheric water and CO<sub>2</sub></li></ul><blockquote><p><strong>Presenter: </strong>Dr. Sergey Shilov (North America Product Manager, Science Business Unit, Bruker Optics)</p><div><p>Dr. Sergey V. Shilov is a Product Manager for North America at Bruker Optics. Sergey joined Bruker in 2001. He is responsible for the support and development of new applications for the Bruker research FTIR systems. He received his Ph.D. in 1992 from the Russian Academy of Sciences in Polymer Physics and his M.S. from St. Petersburg State University (Russia) in Physics in 1986. Alexander Von Humboldt Foundation (Germany) awarded him a research fellowship in 1996. Sergey published 37 papers in peer-reviewed journals. His research interests include time-resolved FTIR spectroscopy, surface science, polymer, and life-science applications.&nbsp;</p></div></blockquote></div></div></div></div></div></div></div></div></div></div></div></div></div></div>

Bruker: Analysis of Surface Chemistry by FT-IR Spectroscopy

Analysis of Surface Chemistry by FT-IR Spectroscopy

Bruker cares about your need and presents you the INVENIO spectrometer platform to make your daily work easy and convenient.

<div><div data-g-name="OverviewStage"><div><div><div><strong>No matter where you look, functional surfaces are part of your life. Whether it's your morning shave, the paint on your car or the anti-fingerprint coating on your cell phone - specially engineered surfaces play a central role in almost everything!</strong></div><div><div><div><div><div><div><p>In this webinar, our surface analysis expert Eric Klein will take you to his lab and work through typical examples of industrial surface analysis. We will show you the step by step analysis and troubleshooting of:</p><ul><li>Treated quality razor blades for consumers</li><li>Painted sheet metal from the automotive sector</li><li>Contaminated sheet metal before refinement</li><li>DLC coated tools and equipment&nbsp;</li><li>Cleanliness check of soldering and bonding pads</li></ul><h5><strong>You will learn about:</strong></h5></div><div><div><div><div><div><div><ul><li>How to elucidate the causes of surface damages</li><li>Which experimental technique should be used for certain samples types</li><li>Proper experimental procedure using FT-IR microscopy and imaging</li><li>The value of FT-IR in process troubleshooting and industrial QC</li></ul><h5><strong>We will cover the basics of:</strong></h5><ul><li>Surface Analysis and Troubleshooting</li><li>Infrared (FT-IR) Microscopy and Imaging</li><li>FT-IR Sampling Techniques</li></ul><h5><strong>Who should attend:</strong></h5></div><div><div><div><div><div><div><ul><li>Automotive QA/QC Specialists</li><li>Coating Experts and Surface Refiners</li><li>Industrial Manufacturers and Material Researchers</li><li>Analytical Service Laboratories</li></ul><blockquote><p><strong>Presenter: &nbsp;</strong>Eric Klein, Bruker Optics (Sales &amp; Application / Compact Systems &amp; Micro Analysis)</p><p>Eric Klein started as an application specialist at Bruker in 2009 and has since taken on a leading role as solution expert in failure and root cause analysis using FT-IR microscopy. He has presented multiple webinars on the topic and likes to engage with the audience in Q&amp;A sessions.</p></blockquote></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div>

Bruker: How to Utilize FT-IR for the Analysis of Coatings, Surface Treatments and Technical Cleanliness

How to Utilize FT-IR for the Analysis of Coatings, Surface Treatments and Technical Cleanliness.

In this webinar, our surface analysis expert Eric Klein will take you to his lab and work through typical examples of industrial surface analysis. 

GCMS webinars focusing on FTIR Spectroscopy - page 16

Vacuum Benefits for High-End Research Using FT-IR Technique

FT-IR in Academia: Physics Applications

FT-IR in Academia: Chemistry Applications

FT-IR in Academia: Bio Science Applications

When IR Light Meets Semiconductor

IR Spot on green energy, battery research and CO2 reduction

The harmonization of microplastics analysis and the role of FT-IR imaging

Troubleshooting Food Packaging Materials by µ-FT-IR

Analysis of Surface Chemistry by FT-IR Spectroscopy

How to Utilize FT-IR for the Analysis of Coatings, Surface Treatments and Technical Cleanliness.

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