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.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.<blockquote><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/paper/33365">You can download PDF Handout for this guide HERE</a></blockquote><h3>What is MS Interpreter?</h3>MS Interpreter is a structure-based fragmentation analysis tool integrated into the NIST Mass Spectral Library software.It enables users to:<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>Unlike a conventional library search, which ranks candidate compounds based primarily on spectral similarity, MS Interpreter explains why fragments appear in the spectrum.<h3>Sending Accurate-Mass Spectra from the Chromatogram Window</h3>One of the most convenient features of NIST 26 is the ability to send spectra directly from the Chromatogram Window to MS Interpreter.After chromatogram processing:<ul><li>Select the chromatographic peak of interest.</li><li>Right-click the result.</li><li>Choose Send to MS Interpreter.</li></ul>The software automatically transfers:<ul><li>the accurate-mass spectrum,</li><li>the proposed library structure,</li><li>and the associated library identification.</li></ul>The lower pane displays the measured accurate-mass spectrum, while the upper pane contains the proposed molecular structure from the library entry.This direct transfer allows immediate evaluation of how well the proposed structure explains the measured fragmentation pattern.<h3>Interpreting Fragment Ions</h3>Once the spectrum and structure have been loaded, individual fragment ions can be examined interactively.Selecting any annotated ion allows MS Interpreter to:<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>For example, the molecular ion can be inspected to verify its mass accuracy. In the demonstration, the molecular ion showed an error of only 0.6 ppm, providing strong evidence that the elemental composition was correctly assigned.The same approach can then be applied to every major fragment within the spectrum.<h3>Understanding Different "Send to MS Interpreter" Options</h3>NIST 26 provides several ways to transfer information to MS Interpreter, each intended for a different purpose.Sending the lower chromatogram spectrum transfers:<ul><li>the accurate-mass spectrum,</li><li>the associated library structure.</li></ul>This is the recommended workflow for evaluating accurate-mass EI data.Sending information from the upper text section transfers only the spectrum without any structure.This option is useful when users intend to evaluate their own proposed structures rather than the library hit.Understanding the difference between these options ensures that the correct information is available for fragmentation analysis.<h3>Comparing Alternative Library Candidates</h3>The highest library match is not always the correct identification.Closely related structural isomers often produce nearly identical EI spectra, making differentiation based solely on match factors difficult.NIST 26 allows users to investigate alternative candidates by:<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>This workflow allows users to determine whether a lower-ranked candidate provides a more chemically reasonable explanation for the observed fragmentation.<h3>Copying Structures from Library Search</h3>Alternative structures can be transferred directly from the Library Search Window.The workflow is straightforward:<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>The accurate-mass spectrum remains unchanged while the proposed structure is replaced, allowing direct comparison between multiple candidate molecules.This approach is especially valuable when several library hits produce similar match factors.<h3>Evaluating User-Proposed Structures</h3>MS Interpreter is not limited to library entries.Users can also evaluate completely new structures that are absent from the NIST library.The workflow consists of:<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>The software then attempts to explain the observed fragmentation using the newly proposed molecule.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.<h3>Using Structure Editors Efficiently</h3>When evaluating structural variants, users rarely need to draw molecules from scratch.Instead, an existing library structure can be:<ul><li>exported to a structure editor,</li><li>modified,</li><li>copied back into MS Interpreter.</li></ul>Even relatively small structural changes—such as relocating a methyl group or modifying branching—can then be evaluated rapidly.This significantly accelerates comparison of structural hypotheses.<h3>Fragmentation Alone May Not Resolve Isomers</h3>One important conclusion demonstrated in the presentation is that accurate-mass fragmentation alone is not always sufficient to distinguish closely related isomers.Several candidate structures may generate nearly identical:<ul><li>molecular ions,</li><li>fragment ions,</li><li>fragmentation pathways.</li></ul>In these situations, additional chromatographic information becomes essential.The presenter recommends combining MS Interpreter results with:<ul><li>retention time,</li><li>preferably retention index (RI),</li><li>chromatographic behavior.</li></ul>Retention indices provide an independent identification parameter that complements accurate-mass spectral interpretation and frequently allows confident discrimination between structural isomers.<h3>Practical Applications</h3>MS Interpreter is particularly useful when:<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>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.<h3>Summary</h3>The integration of MS Interpreter into NIST 26 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.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.

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

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 <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/2461">NIST / EPA / NIH EI Mass Spectral Library 2026 </a>and <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/2462">NIST MS/MS Spectral Library 2026</a>.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.<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"><h4>New in the 2026 release:</h4><ul><li>The <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/2461">NIST/NIH/EPA EI Mass Spectral Library</a> includes 35,000+ new compounds, bringing the total to 431,000+ EI (electron ionization) spectra, 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">NIST MS/MS Mass Spectral Library</a> now contains 3.2 million+ spectra across 68,600+ compounds, spanning metabolites, drugs, pesticides, peptides, lipids, glycans, extractable and leachable compounds, surfactants, and contaminants.</li><li>The GC Retention Index Library added over 35,000 compounds, further enhancing compound identification workflows.</li><li>The underlying NIST MS Search software has also been extensively updated and now includes chromatogram analysis for GC-MS or LC-MS/MS workflows.</li><li>From 2026, the EI and MS/MS libraries are available as separate products. Both can be ordered through Wiley, with bundle options available.</li></ul>“Wiley distributes NIST EI 2026 in more instrument formats than any other NIST 2026 provider,” said Graeme Whitley, Senior Director, Data Science Solutions at Wiley. “In addition to the standalone NIST libraries, Wiley also offers customers the option to extend their capabilities with the <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/887">Wiley Registry </a>and <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/934">KnowItAll GC-MS</a> and <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1942">LC-MS libraries</a>, delivering broader coverage and flexibility for evolving analytical workflow needs.”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.<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"><h5>Learn more at Wiley Science Solutions:</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/">NIST/EPA/NIH EI Mass Spectral Library 2026</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/">NIST MS/MS Mass Spectral Library 2026</a></li></ul><h5>About Wiley</h5>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;

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

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!<blockquote>👉 <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library">SEARCH THE LARGEST REPOSITORY OF DOCUMENTS ABOUT GCMS AND RELATED TECHNIQUES</a></blockquote><blockquote>👉 Need info about different analytical techniques? Peek into <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library">LabRulezLCMS</a> or <a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/library">LabRulezICPMS</a> libraries.</blockquote>This week we bring you brochure by Agilent Technologies, presentation by MDCW / University of Washington and posters by Shimadzu / ASMS and Thermo Fisher Scientific / ASMS!<h3>1. Agilent Technologies: Operational efficiency for your GC and GC/MS labs with the Agilent 8860B gas chromatography system</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">Full PDF for download</a></li></ul><section><div><div><div><div><div><div>The brochure presents the <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=10&amp;search=8860B">Agilent 8860B GC system</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.A major theme is instrument intelligence 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.The brochure also emphasizes sustainability and resource management. 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.Finally, the brochure describes the broader Agilent GC ecosystem 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.<h3>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</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">Full PDF for download</a></li></ul><section><div><div><div><div><div><div>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.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">ChromaTOF Tile</a>. 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.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.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.<h3>3. Shimadzu / ASMS: Is Your Next Sip Safe? A Simple, Rapid Method for Measuring volatile PFAS in Juices.</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">Full PDF for download</a></li></ul>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.<h4>Methods</h4>A volatile PFAS analysis method was developed on a Shimadzu <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=1&amp;search=GCMS-TQ8040+NX">GCMS-TQ8040 NX</a> with an <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=1&amp;search=AOC-6000+Plus">AOC-6000 Plus multifunctional autosampler</a> equipped with a solid phase microextraction (SPME) module (Figure 1).<h4>Results&nbsp;</h4>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.<h4>Conclusion</h4>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<h3>4. Thermo Fisher Scientific / ASMS: Enhanced sensitivity for the quantitative analysis of pesticides using a GC Orbitrap MS</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">Full PDF for download</a></li></ul>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">Orbitrap Exploris GC S mass spectrometer</a> 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).<h4>Materials and methods</h4><h5>Data analysis&nbsp;</h5>Data was acquired, processed and reported using the <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/76">Thermo Scientific Chromeleon Chromatography Data System (CDS) software</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.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;<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>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.<h4>Conclusions&nbsp;</h4>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;<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

Agilent Technologies

Thermo Fisher Scientific

SelectScience

Waters Corporation

Dear Orbitrap users,
We are pleased to invite you to our Autumn 2023 version of virtual activities to support our Compound Discoverer (CD) software users.
The workshops are designed to bring beginners up-to-speed with best practices as well as allow advanced users to interact with software experts and enquire how to get the most out of their data. Additionally, two dedicated sessions specialized in Metabolite/drug metabolite Identification (Met ID) and Gas Chromatography Mass Spectrometry (GCMS) data analysis will follow.
The content is delivered through online workshops, 2-3 hours each, via MS-Teams. The workshops feature live exercises on pre-distributed data, discussion of CD features, parameters, and optimized settings. The sessions are hands-on and highly interactive, so get the best experience by having CD 3.3 SP2 up and running. <a href="https://www.thermofisher.com/cz/en/home/industrial/mass-spectrometry/liquid-chromatography-mass-spectrometry-lc-ms/lc-ms-software/multi-omics-data-analysis/compound-discoverer-software.html">Click HERE</a> to download a free 60-day trial version of the latest Compound Discoverer software release.
The sessions allow ample time for the participants to get their CD-related questions answered in real time. The workshops will be taught in English, but participants can use MS Team`s instant subtitles in their preferred language.
<h5>Specialized data processing:</h5>
<ul>
<li>Met ID: Wednesday 4th October: 10.00 - 13.30 CEST (Berlin time)</li>
<li>GCMS: Thursday 18th October: 10.00 - 13.30 CEST (Berlin time)</li>
</ul>

Thermo Scientific: Compound Discoverer software workshops (Specialized data processing: GCMS)

Compound Discoverer software workshops (Specialized data processing: GCMS)

The workshops are designed to bring beginners up-to-speed with best practices as well as allow advanced users to interact with software experts.

Compound Discoverer software (data processing: GCMS)

Non-alcoholic (NA) and low alcoholic beers (LABs) are growing in demand worldwide. However, dealcoholization or arrested fermentation leads to changes in the overall aroma and flavor profiles compared to full strength (FS) beer analogues.
This webinar Dr. Tiffany Crawford, Kalsec Inc., Megan Harper, GERSTEL, Inc., and Matt Curtis, Agilent will discuss a semi-targeted method developed using DHS-GC-MS technology that allows for the improvement of NA beer flavor through the addition of specialized hops products. They will also examine the use of GC-MS-O technology to determine the source of off-odors in a plant extract matrix. A brief overview of the GERSTEL dynamic headspace (DHS), Thermal Desorption Unit (TDU), and olfactory detection port (ODP) systems will be highlighted in order to understand their contributions to this work. The Agilent 7250 GC/QToF functionality will also be reviewed, along with the software tools e.g. SureMass feature-finding and MassProfiler Professional.
Key learning objectives
<ul>
<li>Understand the analytical challenges in the determination of off-flavors and off-odors in complex matrices
</li>
<li>Discover how a combination of GERSTEL and Agilent instrumentation and software can improve analysis for food and beverage applications
</li>
<li>Explore how analytical techniques can be used to identify and solve sensory issues in food products
</li>
</ul>
Who should attend?
<ul>
<li>Chemists and lab managers from contract testing labs and the food and beverage industry</li>
</ul>
<blockquote>
Presenter: Dr. Tiffany Crawford (Lead Scientist 1: Hops, Kalsec Inc.)
</blockquote>
<blockquote>
Dr. Tiffany Crawford works for Kalsec Inc. as a lead scientist in the hops business unit. In her role, she develops methods using GC-MS and LC-MS technology for the detection of small molecules of interest in different food matrices. She holds a Ph.D in Chemistry from the University of North Carolina at Chapel Hill.
</blockquote>
<blockquote>
Presenter: Megan Harper (Applications Scientist I, GERSTEL, Inc.)
</blockquote>
<blockquote>
Megan Harper works for GERSTEL, Inc. as an Applications Scientist. In her role, she applies her knowledge of GC-MS and sample extraction and introduction techniques to help solve complex problems for customers across the USA.
</blockquote>
<blockquote>
Presenter: Matt Curtis (GCMS Application Scientist, Agilent)
</blockquote>
<blockquote>
Matt Curtis joined Agilent in 2013 as a GC/MS applications scientist in the Santa Clara, CA Center of Excellence. His primary responsibility is providing instrument demonstrations for customer interested in each technology Agilent offers: the GC/MS single quadrupole, triple quadrupole and the quadrupole Time-of-Flight. The variety of different samples submitted to the demo lab provides a unique knowledge of optimizing parameters for different applications to provide the best quality data from the instrument.
</blockquote>
<blockquote>
Presenter: Ellen Simms (Editorial Team, SelectScience)
</blockquote>
<blockquote>
Ellen studied biological sciences at the University of the West of England, UK, before completing a master&#39;s in epidemiology from the University of Bristol. As a member of the Editorial team, she now plays an integral role in shaping the content on SelectScience.
</blockquote>

SelectScience: GC-MS solutions for sensory analysis in non-alcoholic beers

GC-MS solutions for sensory analysis in non-alcoholic beers

Semi-targeted method developed using DHS-GC-MS technology that allows for the improvement of NA beer flavor through the addition of specialized hops products.

There are GxP regulations specifically relating to the controls required for the use of electronic records, electronic signatures, and computerized systems. These regulations require a combination of procedural, technical, and behavioral controls to achieve full and ongoing compliance.
It is important for Quality Units and regulators to understand the capabilities available for processing data and, the need for varied levels of flexibility within the Empower Software Solutions based on the chromatography and types of molecules being analyzed. There can be a perception that analysts may use Processing Method parameters or manual integration to introduce human bias, or even “polish results” in a way that would cause otherwise out-of-specification (OOS) samples to pass laboratory test requirements such as assays and impurity methods. To fully ascertain what is happening in the laboratory, both the Quality Unit and regulators should be fully aware of how an organization utilizes the Review window to optimize Processing Method parameters.
In this webinar we will examine the current system policies and privileges in Empower Software that affect what analysts can and cannot do when processing data, particularly in Review.
Please join us for a live discussion. As always, don’t forget to bring your questions for this exclusive opportunity to ask our experts anything about Empower Software.
<blockquote>
Presenter: Neil Lander (Principal Product Manager - Informatics Group, Waters Corporation)
</blockquote>
<blockquote>
Neil has worked for Waters Corporation since 1994 and has held a variety of positions including Technical Support Specialist, Technical Trainer, Manager Customer Education and currently, Principal Marketing Manager in Waters in the Informatics group. Neil provides internal support for Empower CDS software and is focused on developing laboratory software solutions that help organizations achieve their scientific and operational objectives. Prior to joining Waters Corporation, he was an analytical chemist where he gained experience in both the cosmetics and specialty chemical industries.
</blockquote>
<blockquote>
Presenter: Nisar Ahmed (Empower Applications Consultant, Waters Corporation)
</blockquote>
<blockquote>
Nisar joined Waters Corporation in 1998 and has held a variety of technical positions including Technical Support Specialist, Customer Education Manager and currently Empower Applications Consultant. Nisar works with Waters as an Informatics Consultant. His current role is to act as a resource across Europe providing support, consultancy and training to laboratories implementing and/or using Empower Software as their CDS in a compliant and regulated environment. Nisar joined Waters after a career in the pharmaceutical industry as an analytical chemist. He also holds a Master of Science degree from the University of London.
</blockquote>

Waters Corporation: Empower Tips: Ask Me Anything About Configuring Empower Software to Maximize Your Compliance

Empower Tips: Ask Me Anything About Configuring Empower Software to Maximize Your Compliance

Current system policies and privileges in Empower Software that affect what analysts can and cannot do when processing data, particularly in Review.

Ask Me Anything About Configuring Empower Software

Choosing the right LIMS is a challenge, but it can be accomplished with sufficient research and strong compatibility between your organization’s needs and the functionality of the software.
Once companies have selected the right LIMS, they will need to embark on the next stage of their journey – implementation. It is imperative that your implementation project is successful and efficient, driven by the strategic partnership and common goals that you and your vendor have established.
In this webinar, we will discuss how to achieve a successful laboratory software installation:
<ul>
<li>Consider resources - a successful project needs key stakeholder involvement. What&#39;s usually expected from a customer? Who should be involved, and how much time will they need to commit?
</li>
<li>What are you looking to solve? You will have thought about this while selecting your solution, but you must revisit this to ensure you stay on track and understand the true scope of your project.
</li>
<li>Key LIMS project management considerations - Keep things simple, know your scope, work in phases. We&#39;ll cover all the common pitfalls of lab software projects and how to avoid them.
</li>
<li>Looking ahead. Your LIMS project doesn&#39;t stop when you go live. How can you ensure ongoing success through the life of your LIMS?
</li>
</ul>
By attending this presentation, you will:
<ul>
<li>learn how to elevate your laboratory with a successful LIMS implementation
</li>
<li>understand the important aspects of the implementation journey
</li>
<li>see how a successful implementation can ensure ongoing success for your organization
</li>
</ul>
<blockquote>
Presenter: Anand Radhakrishnan (Services Manager – Digital Science Solutions, Thermo Fisher Scientific)
</blockquote>
<blockquote>
Anand Radhakrishnan is the Services Manager for the Digital Solutions division at Thermo Fisher Scientific. Anand has an extensive background in customer relations and implementation strategies among life sciences and R&amp;D organizations. He joined Thermo Fisher in 2018 as a Senior Global Customer Success Manager, ensuring implementations of LIMS across customers, and transitioned to a Services Manager leading the Digital Solutions technical implementation team in September 2020. In his current role, he leads a team of specialists as they support technical implementation of LIMS in pharmaceutical, diagnostic, and quality control laboratories to execute the customer’s R&amp;D digital transformation strategy. Anand has a Ph.D. in Biochemistry and Microbiology from the Max Planck Institute for Biophysical Chemistry, an M.Sc in Molecular Biology from the International Max Planck Research School, and a Bachelor’s Degree in Biochemistry from the University of Malaya.
</blockquote>

Separation Science: Elevate your lab: How to manage a successful LIMS implementation

Elevate your lab: How to manage a successful LIMS implementation

How to achieve a successful laboratory software installation.

How to manage a successful LIMS implementation

By default, Empower Software performs many calculations for you to automate and simplify your workflows including internal and external standard quantitation as well as numerous system suitability calculations.
Leveraging these built-in calculations helps you reduce waste and variability in your chromatographic workflow. 
What happens when there are calculations you need to make that are unique to your methods? Or, if there are calculations that are a bit beyond the ordinary that you would like to create and automate? 
In this interactive session we will explore capabilities within Empower Software to design tailored calculations to meet your laboratory’s needs and solve your problems. Creating these tailored calculations streamlines your workflow and keeps you within the compliant Empower Software environment. 
Please join us for a live discussion. As always, don’t forget to bring your questions for this exclusive opportunity to ask our experts anything about Empower Software. 
<blockquote>
Presenter: Neil Lander (Principal Product Manager - Informatics Group, Waters Corporation)
</blockquote>
<blockquote>
Neil has worked for Waters Corporation since 1994 and has held a variety of positions including Technical Support Specialist, Technical Trainer, Manager Customer Education and currently, Principal Marketing Manager in Waters in the Informatics group. Neil provides internal support for Empower CDS software and is focused on developing laboratory software solutions that help organizations achieve their scientific and operational objectives. Prior to joining Waters Corporation, he was an analytical chemist where he gained experience in both the cosmetics and specialty chemical industries.
</blockquote>

Waters Corporation: Ask Me Anything About Streamlining Workflows: Creative Problem Solving and Tailored Calculations

Ask Me Anything About Streamlining Workflows: Creative Problem Solving and Tailored Calculations

Capabilities within Empower Software to design tailored calculations to meet your laboratory’s needs and solve your problems.

Empower: Creative Problem Solving and Tailored Calculations

Comparing MS spectra to libraries of reference spectra is one of the most widely used and successful methodologies in the identification of unknown mass spectra. Using this approach, access to an expansive, quality dataset is critical to achieving reliable results.
In this session we will introduce the latest release of the Wiley Registry / NIST Mass Spectral Library 2023, which combines the power of two trusted MS spectral libraries to provide comprehensive compound coverage and ensure identification across multiple use cases and a wide variety of analytes. In this session, we will also demonstrate through a series of live examples how this library can be used to successfully identify unknown spectra.
<blockquote>
Presenter: Dr. Nadia Laschuk (Product Manager, Software &amp; Databases – New Techniques, Wiley Science Solutions)
</blockquote>
<blockquote>
Dr. Nadia Laschuk is a Product Manager for Wiley Science Solutions, for which she manages new products and databases while supporting existing KnowItAll capabilities. Nadia previously completed her PhD in Materials Science from Ontario Tech University, where she performed research applying a wide array of instrumental techniques to analyze metal-organic coordination compounds. Nadia has since pursued cheminformatics and software, joining Wiley in 2022.
</blockquote>
<blockquote>
Presenter: Dr. Michelle D&#39;Souza (Product Manager, Software Products, Wiley Science Solutions)
</blockquote>
<blockquote>
Dr. D’Souza brings years of insight and knowledge in the area of spectral informatics with leadership roles at Wiley and Bio-Rad Laboratories. In addition to multiple years as a scientific researcher at Abbott (now AbbVie) and DuPont. She has a Ph.D. in Chemistry from Northern Illinois University and a Masters in Analytical Chemistry form the Chinese Academy of Preventative Medicine. She earned a BS degree from Chemistry Department of Beijing University.
</blockquote>
<blockquote>
Presenter: Zille Huma (Senior Editor, Wiley Science Solutions)
</blockquote>
<blockquote>
Zille Huma is a senior editor for Wiley Science Solutions, where she supports new and existing database releases. Zille previously completed her bachelor&#39;s degree in chemistry at Rutgers University and has been with Wiley since 2018.
</blockquote>
<blockquote>
Presenter: Dr. Birgit Foltas (Scientific Editor, Wiley)
</blockquote>
<blockquote>
Dr. Birgit Foltas is the editor-in-chief of Imaging &amp; Microscopy. She has worked at Wiley for more than 20 years as a scientific editor. She studied biology at the Technical University of Darmstadt, Germany, and received her PhD in cellular immunology from the German Cancer Research Center in Heidelberg, Germany.
</blockquote>

Wiley: Increase the Likelihood of MS Identification with the Wiley Registry / NIST Library

Increase the Likelihood of MS Identification with the Wiley Registry / NIST Library

We will introduce the latest release of the Wiley Registry / NIST Mass Spectral Library 2023, which combines the power of two trusted MS spectral libraries.

MS Identification with the Wiley Registry / NIST Library

Wiley’s KnowItAll spectral software offers solutions to identify, analyze, and manage analytical data (IR, MS, NMR, Raman, and UV-Vis). Combined with Wiley’s comprehensive, high-quality spectral reference libraries, it provides an unparalleled solution for fast, reliable spectral analysis.
With the KnowItAll 2024 software release, Wiley continues to expand KnowItAll’s capabilities, including an integrated tool for multi-technique quantitative analysis that can greatly streamline your workflow; plus, many enhancements and upgrades to data management, processing, and reporting. In this release, we have also made advances to our NMR workflow and LC-MS databasing.
In this webinar, we will review the latest features and how they can impact your research and analyses.
<blockquote>
Presenter: Dr. Michelle D’Souza, Ph.D. (Product Manager, Software Products, Wiley Science Solutions)
</blockquote>
<blockquote>
Dr. D’Souza brings years of insight and knowledge in the area of spectral informatics with leadership roles at Wiley and Bio-Rad Laboratories. In addition to multiple years as a scientific researcher at Abbott (now AbbVie) and DuPont. She has a Ph.D. in Chemistry from Northern Illinois University and a Masters in Analytical Chemistry form the Chinese Academy of Preventative Medicine. She earned a BS degree from the Chemistry Department of Beijing University.
</blockquote>

What's New in KnowItAll 2024

The latest features and how they can impact your research and analyses.

The digital lab is more than a vision. Agilent offers everything you need to accelerate your journey to peak efficiency—today.
There is no question that recent technologies can dramatically improve efficiency and scientific insights for analytical labs. Automation, artificial intelligence, robotic systems, virtual reality, informatics, advanced algorithms, and consistent data structures all hold promise for increasing lab throughput, reducing errors, and cutting costs.
The new question is how to transform your vision of the digital lab into reality—quickly, cost-efficiently, and with a strong partner you can trust. Agilent has the open solutions, the modern technology, and the proven track record you need to accelerate your journey with confidence. Let us explore the opportunities together.
<h4>In this webinar, you will understand 3 focus area:</h4>
1. Data Optimization - To get the answers lab managers and data scientists need faster using informatics, analytics, AI and more.
2. Enterprise Optimization - To drive down operational costs through cloud operations, security, and resource management.
3. Lab Optimization - To increase yield, quality, and throughput via digital services, workflow orchestration, and lab automation.
 Who should attend?
This webinar is exclusively meant for executives, heads, managers and decision makers who are looking forward to making the lab environment more digital and paperless. This webinar content is suitable for Pharmaceuticals/ Biopharmaceuticals/ Food testing &amp; Chemical industry R&amp;D/ ADL/ QC/ QA/ IT etc.
<blockquote>
Presenter: Amit Ghate (Application Specialist - Lab Informatics, Agilent Technologies)
Amit Ghate is currently working as Lab Informatics Application Specialist at Agilent Technologies. Amit comes from analytical software background where he has an in-depth knowledge of variety of software like Chromatography Data Systems, Data Management, LIMS, Electronic Lab Notebook, databases, reports and Compliance. Prior to joining Agilent, Amit worked with Persistent Systems Ltd as a Project Manager for software support and services. He has done his Masters in Bioinformatics from University of Pune. His main areas of interest is in providing workflow solutions and enabling digital transformation of labs.
</blockquote>

Agilent India: Transforming your Lab to Digital & Paperless

Transforming your Lab to Digital & Paperless

Automation, artificial intelligence, robotic systems, virtual reality, informatics, advanced algorithms, and consistent data structures in the lab.

Discover a new tool for multi projects search in Empower. This session shows you how you can use a new tool for answering questions that took a lot of effort in the past.

Waters Corporation: Waters Empower search tool

Empower search tool

This session shows you how you can use a new tool for answering questions that took a lot of effort in the past. 

Waters Empower search tool

In this session we check the latest features and additions to Empower in relation to Compliance and Data Integrity.

Waters Corporation: How can Waters help you with Compliance / Data Integrity

How can Waters help you with Compliance / Data Integrity