<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

New Food magazine

Labmate

Separation Science

Agilent Technologies

Shimadzu Corporation

<p><strong>Agilent and our Partners are delighted to share our latest innovations, solutions and best practices for your energy, fuel and chemical testing needs.</strong></p>
<p>Please take the opportunity to view and download the on-demand content on Thursday 14th May at 10:30 AM CEST.</p>
<h3><strong>Live presentations</strong></h3>
<p>Presentations will take place on Thursday, 14th May followed by a Q&amp;A session, please take this opportunity to ask the speaker questions during each live broadcast.</p>
<h5><strong>1:30 PM CEST - Spend Time on What Matters, Where it Matters. Introducing the Agilent 990 Micro GC</strong></h5>
<p><em>Speaker: Coen Duvekot, Micro GC Product Manager,  Agilent Technologies</em></p>
<h5><strong>2:30 PM CEST - Accurate elemental analysis in petrochemicals: Solutions for metal contaminants in hydrocarbon processing</strong></h5>
<p><em>Speaker: Andrew Brotherhood, Atomic Spectroscopy Application Chemist, Agilent Technologies</em></p>
<h3><strong>Preliminary on-demand content</strong></h3>
<p>Available from Thursday, 14th May from 10:30 AM CEST</p>
<h5><strong>Connected, Self-Aware GC systems to bring your analysis to the 21st Century</strong></h5>
<p>*Speakers: Ken Brady, GC &amp; GC/MS Marketing Manager and Bryan White, GC &amp; GC/MS Product Specialist,  Agilent Technologies * </p>
<h5><strong>An ecosystem for a digital lab - key aspects and possibilities</strong></h5>
<p><em>Speaker: Freek Varossieau, Lab Informatics Application Specialist, Agilent Technologies</em></p>
<h5><strong>AC Reformulyzer® - The established standard for analysis of hydrocarbon types and oxygenates in gasolines</strong></h5>
<p><em>Speakers: Theo Boekee, Chemical Analysis Applications Manager and Jop Bezuijen, Chromatography Product Manager, PAC</em></p>
<h5><strong>Improve your workflow with the PAC DHA &amp; SimDis XLNC software and OpenLab CDS 2</strong></h5>
<p><em>Speakers: Theo Boekee, Chemical Analysis Applications Manager and Jop Bezuijen, Chromatography Product Manager, PAC</em> </p>
<h5><strong>Non discriminating analysis of condensate and liquids by GC using Online Liquid Injector Valve System (OLIS)</strong></h5>
<p><em>Speaker: Gianluca Stani, VP Industrial BU Manager, SRA</em></p>
<h5><strong>Metrology-certified solution for analysis of Biomethane quality and its superior heat value</strong></h5>
<p><em>Speaker: Gianluca Stani, VP Industrial BU Manager, SRA</em></p>
<h5><strong>Fast Analysis of Reactive Peroxides in monomers and fuels</strong></h5>
<p><em>Speaker: Lou Cheng, International Sales &amp; Marketing Director, DaVinci</em></p>
<h5><strong>Solutions for Light Hydrocarbons and Gases: PLOT Columns</strong></h5>
<p><em>Speaker: Phil Stremple, Business Development Manager, Agilent Technologies</em></p>
<h5><strong>GC/MS Analysis of Aromatics in Gasoline ASTM D5679</strong></h5>
<p><em>Speaker: James McCurry, Senior Applications Chemist, Agilent Technologies</em></p>
<h5><strong>Helium Conservation and alternative carriers for GC &amp; GC/MS analysis</strong></h5>
<p><em>Speakers: Ken Brady, GC &amp; GC/MS Marketing Manager and Bryan White, GC &amp; GC/MS Product Specialist,  Agilent Technologies</em></p>
<h5><strong>Smart Connected GC&#39;s designed with safety in mind</strong></h5>
<p><em>Speaker: George Reiner, GC Software Product Manager, Agilent Technologies</em></p>
<p>We hope you find the presentations interesting, enjoyable and valuable.</p>
<p>Enjoy the seminar</p>


Pixabay/drpepperscott230: Agilent Energy and Chemical Virtual Seminar

Agilent Energy and Chemical Virtual Seminar

<p><strong>This is the second in our series of webinars on fundamental concepts in gas chromatography.</strong></p>
<h3><strong>This session will cover:</strong></h3>
<ul>
<li>Different types of GC columns</li>
<li>The different column dimensions and their relevance</li>
<li>Column phases and polarity</li>
<li>Column temperature ranges</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 <a href="https://www.gcms.cz/webinar/98">first session</a>, we strongly recommend you watch this first.</p>
<h3><strong>Future sessions will aim to cover:</strong></h3>
<ul>
<li>The Split/Splitless Inlet</li>
<li>Advanced Liquid Injection Techniques</li>
<li>Alternatives to Liquid Injection</li>
<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 2: GC Columns

Shimadzu Theory & Key Principles Series - GC Session 2: Gas Chromatography Columns

Different types of GC columns, The different column dimensions and their relevance, Column phases and polarity, Column temperature ranges.

Theory & Key Principles: Gas Chromatography Columns

<p><strong>Separation Science, in collaboration with Agilent, offers an upcoming webinar that discusses the effect temperatures above 360 °C have on the integrity of the column phase and outlines strategies for more efficient and successful high temperature applications.</strong></p>
<h3><strong>Register for this upcoming learning event ...</strong></h3>
<p>High temperature Gas Chromatography applications using fused silica columns can be problematic for applications that run above 360 °C. Even if a phase is stable enough to maintain extended periods of time above 360 °C, the polyimide coating on fused silica will eventually burn off, causing the column to become brittle.</p>
<p>We will examine what effect temperatures above<br/>360 °C will have on the integrity of the column phase and brittleness of the column over extended periods of time. We will discover strategies for more efficient and successful high temperature applications, such as utilizing metal columns, and how long they are able to operate at temperatures up to 450 °C and still maintain their integrity. We will also discuss how selection of the right consumables and maintaining a leak free system is especially important in high temperature GC applications, and how to pick the right ones to have a successful and robust GC analysis.</p>
<h5><strong>This presentation will cover:</strong></h5>
<ul>
<li>high temperature GC columns</li>
<li>maximum temperature limits</li>
<li>how to protect your column from oxygen</li>
<li>how to reach higher temperatures without sacrificing selectivity</li>
<li>when to switch to metal columns</li>
<li>which consumables are needed for high temperature applications.</li>
</ul>
<h5><strong>By attending this presentation you will learn:</strong></h5>
<ul>
<li>what the maximum operating temperature means   </li>
<li>what can happen to the phase and fused silica when it is exceeded</li>
<li>how to successfully perform high temperature applications</li>
<li>how to elute up to C114</li>
</ul>
<h3><strong>Why should you attend?</strong></h3>
<p>To gain better understanding of what high temperature gas chromatography means, when to use high temperature fused silica and when to switch to deactivated stainless steel GC columns, and how gas quality and thermal stability can affect your chromatography at high temperatures.</p>
<h3><strong>Who should attend?</strong></h3>
<p>Laboratory technicians, researchers, and scientists wishing to learn more about high temperature GC best practices, consumables, and increase column lifetime for high temperature applications.</p>
<p>To register for this upcoming webinar simply complete the form on the right. By clicking the &#39;Register to attend live webinar&#39; button, you submit your information to the webinar organizer, who as an independent content provider to analytical and laboratory scientists, will use it to communicate with you regarding this event and other similar platforms run in collaboration with other parties.</p>
<blockquote>
<p><strong>Presenter: Vanessa Abercrombie (Gas Chromatography Applications Chemist, Agilent)</strong></p>
</blockquote>
<blockquote>
<p>Vanessa Abercrombie is GC Applications Chemist at Agilent in Folsom, California, USA. Vanessa has a broad background in GC and GC/MS, including experience as an instrument chemist at Bode Technology in Virginia working under contract to the FBI’s Laboratory Division. Prior to that, Vanessa worked for ETS Labs in St. Helena, California as an Analytical Chemist where she researched and developed quantitative separations by GC/MS and UHPLC for beer, wine and spirits. She holds a Masters of Forensic Science from The George Washington University and a Bachelor of Arts in Chemistry from Sonoma State University.</p>
</blockquote>


Pixabay/OpenIcons: Turning up the Heat on Gas Chromatography: How to Successfully Perform High Temperature GC Applications without Breaking a Sweat

Turning up the Heat on Gas Chromatography: How to Successfully Perform High Temperature GC Applications without Breaking a Sweat

<p><strong>Whether you’re starting a new method or running a routine one, having a checklist to review before starting can help avoid chromatography problems.</strong></p>
<p>In this presentation, we will look at:</p>
<ul>
<li><p><strong>Your supplies: The role they play in getting the best results possible from your instrument</strong></p>
</li>
<li><p><strong>Your column: The importance of choice; Why you should benchmark your column with your system</strong></p>
</li>
<li><p><strong>Your instrument: The importance of maintenance and what to put on your “housekeeping” list</strong></p>
</li>
</ul>
<blockquote>
<p><strong>Presenter:</strong> Rita Steed (Application Engineer, Agilent Technologies, Inc.)</p>
</blockquote>
<blockquote>
<p>Rita Steed began supporting the LC column line for Agilent in 1999. As a Chromatography Specialist (first with Chromatography, Inc., then directly for Agilent), Rita worked on-site with researchers in Pharmaceutical and other industries presenting technical seminars and assisting researchers with troubleshooting and method development. Rita has over 20 years of Chromatography experience in the Biotechnology, Chemical, and Pharmaceutical industries. She has held positions in Research, Sales, and Technical Service. Rita has earned degrees in Microbiology and Life Sciences/Biochemistry. In her current position, she is an inside Application Engineer supporting LC columns.</p>
</blockquote>
<blockquote>
<p><strong>Presenter:</strong> Alex Ucci (Application Engineer, Agilent Technologies, Inc.)</p>
</blockquote>
<blockquote>
<p>In his current position at Agilent, Alex provides application assistance and technical support for sample preparation products as well as GC and LC consumables. Before he joined Agilent in 2014, Alex was a graduate student at the Pennsylvania State University researching the morphology and surface properties of aerosol particles using a wide variety of analytical techniques. He has an MS degree in chemistry.</p>
</blockquote>


Agilent Technologies: The Chromatography Checklist

The Chromatography Checklist

Whether you’re starting a new method or running a routine one, having a checklist to review before starting can help avoid chromatography problems.

<p><strong>There are a lot of column choices for GC and GC/MS, but which one is right for your method?</strong></p>
<p>Choosing the correct column type is paramount in being successful with your analysis. Understanding the stationary phase chemistry and the role it plays in column selectivity, as well as the dimensions of the capillary column itself, will result in a more robust and efficient analysis. This talk will discuss how the various stationary phases influence selectivity, as well as how column dimensions effect peak behavior and resolution. Join us as we match YOU with the right column for your analysis!</p>
<blockquote>
<p><strong>Presenter:</strong> Alex Ucci (Application Engineer, Agilent Technologies, Inc.)</p>
</blockquote>
<blockquote>
<p>In his current position at Agilent, Alex provides application assistance and technical support for sample preparation products as well as GC and LC consumables. Before he joined Agilent in 2014, Alex was a graduate student at the Pennsylvania State University researching the morphology and surface properties of aerosol particles using a wide variety of analytical techniques. He has an MS degree in chemistry.</p>
</blockquote>


Agilent Technologies: Finding the Perfect Match: Practical Advice on GC Column Selection

Finding the Perfect Match: Practical Advice on GC Column Selection

How the various stationary phases influence selectivity, as well as how column dimensions effect peak behavior and resolution.

Practical Advice on GC Column Selection

<p><strong>The determination of water content in alcoholic beverages, solvents and various consumer products such as foods, fuels, pharmaceuticals, and petroleum products is one of the most common types of chemical testing.</strong></p>
<p>Many techniques such as gravimetric analysis, gas chromatography (GC), Karl Fischer Titration, near infra-red spectroscopy, and others have been used for water quantification with good results. [1] However, the limitations of these approaches can include high limits of detection, large sample sizes required for trace analysis, side reactions, the use of expensive consumables, and the production of chemical waste. Previous work by Prof. Daniel Armstrong and co-workers has described the use of ionic liquid GC capillary columns for the trace analysis of the water content in a wide variety of solvents. [2] These columns were capable of providing a rapid and quantitative determination of water contents using very small sample amounts. This webinar further examines the characteristics of ionic liquid capillary columns for the GC analysis of water.</p>
<blockquote>
<p><strong>Presenter:</strong> Leonard M. Sidisky (Milliporesigma)</p>
</blockquote>
<blockquote>
<p>Len is the R&amp;D Manager for Gas Separations at MilliporeSigma. He received his B.S. degree in Biology (1980) and an M.S. in Food Science (1997) from The Pennsylvania State University. He has been working at Supelco since 1982 and is responsible for new novel technologies related to GC, sample preparation, air sampling, solid-phase microextraction (SPME) and high-performance carbon adsorbents. His analytical background includes expertise in GC, LC and sample preparation such as SPE and SPME. He is very active in the American Oil Chemist’s Society (AOCS) including their Analytical Division. He has served the AOCS’s Northeast Section (President, 2000-2001 and VP 1998-1999), Chromatography Committee Chairperson (2000-2009), Governing Board Technical Steering Committee Chairperson (2010-2017), Vice-President (2017-present), National Secretary (2016-2017), AOCS Fellow 2016, NE-AOCS Section president (2000-2001) as well as VP (1998-1999). Other activities include Hans Kaunitz Award Chairman 2000-2001, Supelco/ Nicholas Pelick AOCS Lipid Award Representative 1994-present, 1992 Ralph H. Potts Memorial Fellowship Award Winner. Len is also a member of the Institute of Food Technologists (IFT), American Chemical Society (ACS) member; ASTM D01, D02, D03, D16, D19, D22, D26 and E13 Committees. His research interests are in the development of GC products for a wide range of industrial applications, capillary columns for lipid sample analyses, theory and practical application of Capillary GC and SPME product development and applications. He has presented and published numerous papers and given seminars worldwide.</p>
</blockquote>
<blockquote>
<p><strong>Presenter:</strong> Mark Janeczko ( Shimadzu Scientific Instruments, Inc)</p>
</blockquote>
<blockquote>
<p>Mark Janeczko has over 30 years’ experience in the analytical chemistry instrumentation industry holding leadership roles in applications, sales, business development, and marketing for some of the leading companies in the industry. Currently he is the Energy and Chemicals Marketing Manager for Shimadzu Scientific Instruments, Inc. (Columbia, MD). Mark earned a BA in Chemistry from Canisius College (Buffalo, NY) and joint International MBA from the University of Maryland (College Park, MD) and the University of Antwerp (Antwerp, Belgium).</p>
</blockquote>
<blockquote>
<p><strong>Presenter:</strong> Tom Lynch CChem (FRSC, Labamate)</p>
</blockquote>
<blockquote>
<p>Tom has 35 years’ of experience in the petroleum industry, specialising in the delivery of forensic and problem solving /method development capabilities for BP Fuels and Lubricants businesses globally. He was also a member of the BP Science Council representing Analytical Science and led a BP wide Analytical Science network. Tom has published over 30 citable papers, 4 book chapters and has given over 60 presentations at conferences. He is a past Vice President of the Royal Society of Chemistry (RSC) Analytical Division and a past Chairman of the RSC Separation Science Group. In addition, Tom is a recipient of the Silver Jubilee Medal by the Chromatographic Society and a technical achievement award by the Energy Institute.</p>
</blockquote>


Shimadzu: Supelco’s Watercol™ Ionic Liquid Capillary Columns Coupled with TCD and Shimadzu’s BID for Detection and Quantitative Analysis of Water by Gas Chromatography.

Supelco’s Watercol™ Ionic Liquid Capillary Columns Coupled with TCD and Shimadzu’s BID for Detection and Quantitative Analysis of Water by Gas Chromatography.

Characteristics of ionic liquid capillary columns for the GC analysis of water.

Supelco’s Watercol™ Ionic Liquid Capillary Columns

<p><strong>This webinar will provide an overview on the topic of analyzing various fat species in foods and methods to determine various classes from total fat to various lipid fractions and the wide variety of analyses available for fat determination. Topics discussed will include the analyses of fatty acid methyl esters (FAMES) in foods and the use of comprehensive two-dimensional gas chromatography (GC x GC) for the enhanced separation of highly complex mixtures. Advances in GC column stationary phases and new phases based on ionic liquid technology for the analyses of saturated and polyunsaturated FAMES will be discussed aswell as the use of GC×GC in the field of food lipid analysis. The considerable advantages of the two-dimensional approach (both with and without MS detection), in experiments related to a series of lipid volatiles (fatty acids, sterols, oxidation products, fatty alcohols, etc) will be illustrated.</strong></p>
<h3><strong>Featured in this webinar:</strong></h3>
<ul>
<li>Overview the wide variety of methods available for the analysis of fat in foods.</li>
<li>Examine traditional and new classes of GC Stationary Phases for the evaluation of various FAME species.</li>
<li>Discuss the power of two-dimensional gas chromatography (GCxGC) for separating highly complex mixtures and how it can be combined with mass spectrometry for analyzing volatile and semi-volatile analytes</li>
</ul>
<blockquote>
<p><strong>Presenter: Len Sidisky (R&amp;D Manager, Gas Separations Business Unit, Sigma-Aldrich)</strong></p>
</blockquote>
<blockquote>
<p>Len discusses traditional and new stationary phases for FAME analyses and how these can be used to resolve various fatty acid species.</p>
</blockquote>
<blockquote>
<p>Len holds a Masters of Food Science from Penn State University and is the author of numerous papers, seminars, and other presentations on capillary gas chromatographic and SPME theory, techniques and applications. He has lectured worldwide, including the United States, Europe, Japan, China and in South America on various chromatographic techniques primarily focusing on capillary GC, SPME and air monitoring devices/ adsorbents.</p>
</blockquote>
<blockquote>
<p><strong>Presenter: Dr. Peter Q. Tranchida (Associate Professor, Food Chemistry in the Department of Pharmaceutical and Health Product Sciences, University of Messina)</strong></p>
</blockquote>
<blockquote>
<p>Dr. Tranchida discusses the use of GC×GC in the field of food lipid analysis. The considerable advantages of the two-dimensional approach (both with and without MS detection), in experiments related to a series of lipid volatiles (fatty acids, sterols, oxidation products, fatty alcohols, etc) will be illustrated and discussed. </p>
</blockquote>
<blockquote>
<p>Dr. Tranchida focuses on the study of complex food samples using advanced chromatography processes, such as fast and very-fast GC systems. An emphasis of his work is the evaluation of ultimate generation stationary phases (i.e., ionic liquids), and the development and application of classical multidimensional and comprehensive chromatography systems. In the field of GC×GC, he has performed applications, method optimization studies, and introduced a new form of flow modulation. At the”9th GC×GC symposium” he was awarded the “John Phillips Award” for outstanding achievements in the field of comprehensive two-dimensional gas chromatography. He has co-authored 100 scientific papers, 16 book chapters, and 240 oral/poster presentations.</p>
</blockquote>


Pixabay/engin akyurt: Novel Techniques and New Advances in the Analyses of Fat species in Foods

Novel Techniques and New Advances in the Analyses of Fat species in Foods

<blockquote>
<p><strong>Presenter: Alex Ucci (Application Engineer, Agilent Technologies, Inc.)</strong></p>
</blockquote>


Agilent Technologies: Finding the Perfect Match:  Practical Advice on GC Column Selection

GCMS webinars focusing on Columns - page 11

Agilent Energy and Chemical Virtual Seminar

Shimadzu Theory & Key Principles Series - GC Session 2: Gas Chromatography Columns

The Chromatography Checklist

Finding the Perfect Match: Practical Advice on GC Column Selection

Turning up the Heat on Gas Chromatography: How to Successfully Perform High Temperature GC Applications without Breaking a Sweat

Finding the Perfect Match: Practical Advice on GC Column Selection

Supelco’s Watercol™ Ionic Liquid Capillary Columns Coupled with TCD and Shimadzu’s BID for Detection and Quantitative Analysis of Water by Gas Chromatography.

Novel Techniques and New Advances in the Analyses of Fat species in Foods

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