<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

Article

Product

Academy

Presentation

Software

Poster

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.

LabRulez

For over 200 years we have been helping people and organizations develop the skills and knowledge they need to succeed.
We develop digital education, learning, assessment, and certification solutions to help universities, businesses, and individuals move between education and employment and achieve their ambitions.

Wiley

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

James Little/Mass Spec Interpretation Services

Separation Science

Thermo Fisher Scientific

Shimadzu Corporation

Plasmion

Spectroscopy & Separation Science

<h3><strong>Direct screening enables fast identification and comparison of substances</strong></h3>
<p>Fast &amp; Direct Screening enables to identify or compare different substances without any sample preparation.</p>
<h3><strong>Screening with quantification delivers reliable concentration levels</strong></h3>
<p>Screening with quantification not only enables a fast identification of substances but also provides reliable information about concentration levels to compare with standards or thresholds.</p>
<h3><strong>Automated all-in-one workflow simplifies routine analytics</strong></h3>
<p>All-in-one-Workflow reduces effort and cost in routine analytics as it enables to only perform detailed GC-MS analysis for positively screened samples.</p>
<h4><strong>Conventional Ionization Technologies</strong></h4>
<p>With conventional atmospheric pressure methods, the ions are mostly <strong>formed outside the inlet of an MS</strong>. This implies that the substance to be analyzed (e.g. coffee) cannot be analyzed directly, but is usually &quot;sprayed&quot; into the MS in the form of a sample (liquid extract) via the ionization source.</p>
<h4><strong>SICRIT® Technology</strong></h4>
<p>The SICRIT® (Soft Ionization by Chemical Reaction In Transfer) ionization source is <strong>interfaced with</strong> the atmospheric pressure <strong>inlet of the MS</strong> and ionizes every substance which is drawn into the MS by its inherent vacuum.</p>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Plasmion_Conventional_MS_Ionization_Technologies_vs_SICRIT_Technology_8999716e25/Plasmion-Conventional-MS-Ionization-Technologies-vs.-SICRIT(r)-Technology.png" alt="Plasmion: Conventional MS Ionization Technologies vs. SICRIT® Technology"/></p>
<h4><strong>SICRIT® Characteristics</strong></h4>
<ul>
<li>Simple extension of MS inlet</li>
<li>Concentric dielectric barrier discharge</li>
<li>Sample ionized during transfer into MS</li>
<li>Soft ionization by proton transfer and UV light</li>
<li>No consumables</li>
</ul>


Plasmion: Direct MS Screening - Get Results Faster with SICRIT

Direct MS Screening - Get Results Faster with SICRIT

<p><strong>Solid-phase microextraction (SPME) has gained, since its introduction in the early 90s, a routine status in today’s analytical labs. Its simplicity of operation, ease of adoption and automation on a GC instrument makes it a valuable tool for many application fields. Variations from the classical SPME fiber configuration emerged in recent times.</strong></p>
<p>In this presentation we will show you and compare a recently developed SPME configuration (Arrow) with the classical SPME fibers with regards to dimensions, extraction and desorption behavior and analytical performance. Devices with PDMS coating as well as particle phases will be discussed. A special focus is put on the performance of the different particle adsorbent materials applied for the devices, as these are often used for sensitive headspace applications, a domain of SPME. Here differences in the particle structure and properties, in particular for the carbon particles, show a significant influence on the extraction and desorption behavior, and impact the analytical performance.</p>
<p>By attending this upcoming webinar you will learn</p>
<ul>
<li>the key differences between the classical SPME fibers and the recently developed configuration</li>
<li>the difference in analytical behavior</li>
<li>the importance of particle structure and properties for the extraction and desorption process.</li>
</ul>
<blockquote>
<p><strong>Presenter: Bob Shirey (Principal R&amp;D Scientist, MilliporeSigma, Bellefonte, Pennsylvania, USA)</strong></p>
</blockquote>
<blockquote>
<p>Bob Shirey received his BS degree in Chemistry from Shippensburg University and his MS degree in Biochemistry from West Virginia University. Bob started working at Supelco in 1984 as an R&amp;D chemist primarily focusing in sample preparation. Since 1993 Bob’s primary responsibilities have been on the development of SPME fiber coatings and hardware along with SPME applications. Bob has written multiple SPME articles for journals and contributed chapters for 2 books covering SPME. Bob continues to focus his efforts on SPME development and applications, and he especially enjoys helping customers with their SPME applications.</p>
</blockquote>


Pixabay/deepakrit: SPME Devices and Adsorbents – A Comparison

SPME Devices and Adsorbents – A Comparison

<p><strong>This is the fifth session in a series of webinars on fundamental concepts in gas chromatography.</strong></p>
<h3><strong>This session will cover:</strong></h3>
<ul>
<li>Headspace</li>
<li>Thermal desorption</li>
<li>SPME</li>
<li>Pyrolysis</li>
<li>Gas Sampling</li>
</ul>
<p>This series is perfect for anyone currently using GC, who&#39;d like to understand more about the technique, the hardware and the data produced. It&#39;s also suitable for anyone who is new to GC and who&#39;d like to understand more about it.</p>
<p>If you missed the previous sessions, we strongly recommend you watch them first. They are available to watch on <a href="www.shimadzu.co.uk/webinars">our website</a></p>
<h3><strong>Future sessions, which will be available from our website, will aim to cover:</strong></h3>
<ul>
<li>Choices of Detectors for GC</li>
<li>Processing GC Data </li>
<li>Maintenance &amp; Troubleshooting</li>
</ul>


Shimadzu: Shimadzu Theory & Key Principles Series - GC Session 5: Alternative to Liquid Injection

Shimadzu Theory & Key Principles Series - GC Session 5: Alternative to Liquid Injection

This is the fifth session will cover: Headspace, Thermal desorption, SPME, Pyrolysis, Gas Sampling.

GC Theory & Principles: Alternative to Liquid Injection

<p><strong>Separation Science, in collaboration with GERSTEL, Inc, offers an on-demand webinar describing applications using thin film solid-phase microextraction with analysis by thermal desorption GC/MS.</strong></p>
<blockquote>
<p><strong>Presenter: Jack Stuff, Ph.D. (Manager of the Analytical Services Group - GERSTEL, Inc.)</strong></p>
</blockquote>
<blockquote>
<p>Jack develops automated methods for sample preparation and introduction for gas chromatography-mass spectrometry. He develops and teaches customer training classes, conducts new product testing, and supports pre- and post-sales opportunities. He provides expert analytical support to a wide customer base including, food, flavor, fragrance, forensic, environmental, and chemical industries.</p>
</blockquote>
<h3><strong>Register for this on-demand learning event...</strong></h3>
<p>This webinar focuses on the use of TF-SPME for the analysis of a variety of sample types. Thin Film Solid- Phase Microextraction (TF-SPME) is an extension of regular SPME. It is simple to use and requires no solvent, yet it is more sensitive than regular SPME due to the increased surface area and phase volume.</p>
<p>The TF-SPME device is a 20 mm x 4.8 mm carbon mesh sheet that is impregnated with a sorptive phase. The TF-SPME devices can be used in headspace or immersive modes. In headspace mode, the TF-SPME device is suspended above a solid or liquid sample in an enclosed vial. In immersive mode, it is placed directly in a liquid sample. In both cases, the sample is agitated by stirring. After extraction, the devices are blotted dry and placed in an empty thermal desorption tube. They are analyzed by thermal desorption GC/MS. </p>
<h5><strong>By viewing this presentation you will learn:</strong></h5>
<ul>
<li>a new extraction technique and how it can be applied to different sample types.</li>
</ul>


GERSTEL: Applications using Thin Film Solid-Phase Microextraction (TF-SPME) with Analysis by Thermal Desorption GC/MS

Applications using Thin Film Solid-Phase Microextraction (TF-SPME) with Analysis by Thermal Desorption GC/MS 

<p><strong>There is a large number of flavoring substances, which occur in nature and are known to contain undesirable active components. These compounds are called biologically active flavorings. They are used to improve or modify the organoleptic properties of foods. They either alter or enhance the flavors of natural food, or they add flavor to food products that do not have the desired flavors.</strong></p>
<p>Some of these compounds, when consumed in large amounts can be very dangerous for consumers, and some can be toxic or potentially carcinogenic. It is for this reason that they are regulated. In 2008 the EU published a new regulation that contains two lists of these compounds. The first list contains 15 banned flavorings, and the second list 10 compounds with stipulated limits.</p>
<p>A method was developed using automated headspace solid-phase microextraction coupled with GC-MS/MS to simultaneously determine the presence of seven biologically active flavoring substances whose levels of use in processed foods is controlled by statutory limits.</p>
<p>The method has been optimized and validated for three different generic food types categorized on the basis of composition and anticipated use levels of flavorings and food ingredients. The food categories are alcoholic and non-alcoholic beverages; semi-solid processed foods (e.g., soups, sauces, confectionery, etc.); and solid foods (muesli, bakery products, etc.). The method is simple, inexpensive, and rapid, and eliminates the use of flammable and toxic solvents. There is no sample preparation, and using SRM, unequivocal confirmation of identification is achieved even in highly complex matrices containing many potentially interfering volatiles.</p>
<h3><strong>What will you learn?</strong></h3>
<p>In this informative webinar, we will explain how to optimize and validate a simple, inexpensive, and rapid method to confirm and identify biologically active flavorings using automated headspace solid-phase micro-extraction coupled with GC-MS/MS.</p>
<blockquote>
<p><strong>Presenter: Dr Elena Ciceri</strong></p>
</blockquote>
<blockquote>
<p>joined Thermo Fisher Scientific in 2007. She has been actively involved in various roles at the organization with a focus on research and development. She is the author of several Application Notes and Technical Notes, which range from determination of contaminants in environmental samples to validation/authentication of food and beverage samples. As an analytical chemist she has vast expertise in troubleshooting skills and solving customer’s analytical challenges. Elena Ciceri received her PhD in Chemistry from the University of Insubria, Italy.</p>
</blockquote>


Pixabay/Tim Toomey: Direct Analysis of Food and Beverages using SPME-GC-MS/MS – No Sample Cleanup, Automated and Highly Specific

Direct Analysis of Food and Beverages using SPME-GC-MS/MS – No Sample Cleanup, Automated and Highly Specific

<h5><strong>The advantages of TF-SPME as an extraction technique will be discussed using the following examples:</strong></h5>
<ul>
<li>Comparing off-flavor chemicals in beer by sequential-SBSE and TF-SPME</li>
<li>Analysis of vegetable oils by HS-TF-SPME</li>
<li>Chemicals in vaping products by HS-TF-SPME</li>
<li>Analysis of free and glycosidically bound volatile phenolics in smoke-tainted wines.</li>
</ul>
<h5><strong>By attending this presentation you will learn:</strong></h5>
<ul>
<li>about the advantages of TF-SPME sample preparation for GC-MS, including sensitivity, ease of use, versatility, and precision</li>
<li>how one sample preparation technique does not always work best for all sample types and analytes</li>
<li>how with GERSTEL thermal desorption instrumentation, selecting the most appropriate extraction technique from many options is possible.</li>
</ul>
<blockquote>
<p><strong>Presenter: Ray Marsili (Marsili Consulting Group, Rockford, Illinois, USA)</strong></p>
</blockquote>
<blockquote>
<p>Ray has published over 30 journal papers on food and flavor chemistry. He has edited four books on flavor, fragrance and odor analysis <em>Techniques for Analyzing Food Aroma (1997); Flavor, Fragrance and Odor Analysis (2002); Sensory-Directed Flavor Analysis (2006) and Flavor, Fragrance and Odor Analysis, 2nd Ed. (2012)</em>. He has 35 years&#39; experience as an R&amp;D analytical laboratory manager/flavor chemist for major national and international food and ingredient companies. Today, he is an independent analytical flavor consultant, with a laboratory at Rockford University, Rockford, Illinois, USA.</p>
</blockquote>


Gerstel: Advantages of TF-SPME Sample Extraction Prior to GC-MS

Advantages of TF-SPME Sample Extraction Prior to GC-MS

<p><strong>There is increased concern regarding the authenticity of basmati rice throughout the world. For years, traders have been passing off a lesser quality rice as the world&#39;s finest long-grained, aromatic rice, basmati, in key markets like the US, Canada and the EU.</strong></p>
<p>In this on-demand webinar, we describe a proof of principle method to assess the authenticity of basmati rice using the latest advancements in high resolution GC-MS and informatics technologies. Volatile compounds of interest were extracted from heated dry rice via SPME and headspace. Following a generic GC separation, detection was performed using a SYNAPT G2-Si MS run in HDMSE mode. Collection of a HDMSE dataset offers a high level of specificity owing to the orthogonal nature of the ion mobility separation to the GC separation.</p>
<p>Progenesis QI, the latest OMICS informatics package from Waters, is designed to utilize the 4-dimensional data produced during a SYNAPT G2-Si HDMSE acquisition. Initially, alignment of all injections was performed followed by the unique peak co-detection process resulting in the same number of analyte measurements in every sample and no missing values. Data from all isotopes and adducts of a parent compound were then deconvoluted giving a single robust and accurate quantitative measurement for that parent compound. The peak picking and deconvolution algorithms ensure a high quality compound table where adducts and isotopes are grouped with the parent m/z. Compounds of interest from the rice samples were highlighted using various multivariate statistical techniques such as PCA and identified using elucidation tools and relevant database searches within the software platform.</p>
<p>This workflow has general applicability to many areas of discovery OMICS and food research where biomarkers differentiating between two or multiple groups are required.</p>
<h3><strong>What will I learn?</strong></h3>
<ul>
<li>An experimental workflow to evaluate the authenticity of foodstuffs</li>
<li>A basic workflow for the discovery of volatile biomarkers between multiple groups of samples</li>
<li>The basics of HDMSE data independent acquisition</li>
<li>How Progenesis QI is used to analyze metabolomics data</li>
</ul>
<h3><strong>Who should attend?</strong></h3>
<ul>
<li>Food research scientists</li>
<li>Metabolomics research scientists</li>
<li>Biomarker research scientists</li>
</ul>
<blockquote>
<p><strong>Presenter: Robert Tonge, Ph.D. (Senior Product Manager, OMICS Informatics, Waters Corporation)</strong></p>
</blockquote>
<blockquote>
<p>Dr Robert Tonge is Senior Product Manager for OMICS Informatics at Waters Corporation, Manchester UK. Robert has been at Waters for 4 years in both Product Development and Field Marketing and has approaching 20 years experience in OMICS science. He trained initially in Biochemistry and Toxicology before moving to &#39;Big Pharma&#39; where he worked in Discovery and Translational Research across a wide variety of disease areas from cancer, cardiovascular disease and infection research.</p>
</blockquote>
<blockquote>
<p><strong>Presenter: Gareth Cleland, Ph.D. (Principal Scientist, Food &amp; Environmental Business, Waters Corporation)</strong></p>
</blockquote>
<blockquote>
<p>Dr Gareth Cleland is a Principal Scientist within the Food and Environment Business Operations at Waters Headquarters, USA. Following his Chemistry studies, he started his professional career working as a Development Chemist for a small coatings company in Oxfordshire, UK. He joined Waters Corporation in 2002 and has held various roles within the organization, both UK and US based, over the last 12 years.</p>
</blockquote>


Pixabay/Trung Hieu Dang: Discovery OMICS and Progenesis QI for Food Authenticity Testing

GCMS webinars focusing on SPME - page 7