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

Shimadzu Corporation

As the world grapples with COVID-19 pandemic and plans for the aftermath, digitalization of laboratory workspace has become more urgent than ever before.
In the future, most scientists will be telecommuting - away from the laboratory – for data analysis and reporting. Time spent in the laboratory itself will be solely for the purpose of analysing samples and pushing data into a secure database to be retrieved remotely. In this 45-min webinar, we will be discussing Shimadzu’s Informatics solutions – how different workflow solutions will facilitate the digitalization of your laboratory workspace by connectng your laboratory instruments, saving the data as well as allowing remote access and control for the users.
Learning Objectives
<ul>
<li>Understand how your team can start preparing your laboratory to the New Normal with Informatics Solutions
</li>
<li>Explore technologies that allows remote access to your laboratory from anywhere
</li>
<li>Implement effective data management and increasing productivity &amp; compliance in laboratories
</li>
</ul>
<blockquote>
Presenter: Sateesh Tummala (Assistant Manager, IT &amp; Informatics, Shimadzu (Asia Pacific) Pte Ltd)
</blockquote>
<blockquote>
Sateesh is associated with Shimadzu since beginning of his career. He started with technical support in India and expanded his scope for supporting ASEAN and South Asian countries. He has wide experience in Pharma domain and well versed with regulatory compliance guidelines. Sateesh is currently leading the informatics team in Shimadzu Asia Pacific, Singapore leading promotion and technical support of Shimadzu Informatics solutions and Caliber LIMS products in the region.
</blockquote>

Shimadzu: Digital Transformation of Laboratory Workspace – Enhancing Workflow with Analytical Intelligence

Digital Transformation of Laboratory Workspace – Enhancing Workflow with Analytical Intelligence

How different workflow solutions will facilitate the digitalization of your laboratory workspace by connectng your laboratory instruments.

Digital Transformation of Laboratory Workspace

There is currently a great deal of regulatory focus on data integrity, especially in the QC Laboratory.
This is causing pharmaceutical (and other) companies to re-examine their practices and processes and their use of analytical instruments and data management systems in order to not only assure data integrity, but to do so in a way that is capable of demonstrating compliance with international regulatory requirements.
This webinar will present on the topic of laboratory data integrity, examining this from the perspective of Laboratory Management, Supervisors and Technicians.
Topics covered will include:
<ul>
<li>What are the risks associated with a lack of data integrity and a background and overview of current and future regulatory trends
</li>
<li>Current regulatory guidance
</li>
<li>How risks to data integrity arise and what to do to address the cultural and technical risks
</li>
<li>How modern laboratory instruments and data management systems can assure technical compliance with data integrity requirements
</li>
<li>Intended Audience: Laboratory Data Owners (Managers) and Data Stewards (Laboratory Supervisors and Technicians).
</li>
</ul>
By viewing this webinar you will learn:
<ul>
<li>Why data integrity is important in assuring product quality and patient safety
</li>
<li>Why there is a significant focus on data integrity amongst international regulators
</li>
<li>Key steps to take to assure data integrity in the laboratory
</li>
</ul>
<blockquote>
Presenter: David Stokes (Principal Consultant and Director, Convalido Consulting Ltd, Newcastle-Upon-Tyne, UK)
</blockquote>

Shimadzu: Assuring Laboratory Data Integrity in a Time of Enhanced Regulatory Oversight

Assuring Laboratory Data Integrity in a Time of Enhanced Regulatory Oversight

Laboratory data integrity, examining this from the perspective of Laboratory Management, Supervisors and Technicians.

Assuring Laboratory Data Integrity

By automating the links between CDS and LIMS, a lab cam increase productivity and reduce errors.
Agilent has multiple ways to help labs do this for Agilent CDS systems as well as non-CDS data sources. This talk will give an overview of tools that help labs achieve bi-directional direct integration of sample information and results from Agilent CDS plus other sources and LIMS.
<blockquote>
Presenter: Dr. Ute Bober (Informatics Division, Agilent Technologies, Inc.)
</blockquote>
<blockquote>
Ute Bober is a Product Owner for the Software and Informatics Division at Agilent Technologies, where she focuses on delivering, maintaining and marketing software for effective laboratory workflow management. Ute has more than 20 years of professional experience in informatics. She started her career as an analytical research chemist and soon took the opportunity to develop towards software and informatics by working in field support, product management and product marketing at Hewlett Packard and Agilent Technologies. Since 2013 she is bringing here knowledge into the field of technical marketing where she currently owns the Sample Scheduler for OpenLab.
</blockquote>

Agilent Technologies: Increase Throughput and Reduce Errors by Automating LIMS Connectivity

Increase Throughput and Reduce Errors by Automating LIMS Connectivity

Overview of tools that help labs achieve bi-directional direct integration of sample information and results from Agilent CDS plus other sources and LIMS.

Increase Throughput and Reduce Errors by Automating LIMS

Your quest for a lab system to increase the automation and achieve a higher throughput is now compromised by the requirements for remote working and social distancing.
At the same time, a lab cannot operate without people actually being physically in the lab. So how can we minimize staff presence on premises while maintaining operations? In this session, we will discuss how to balance these two objectives and how to optimize working remotely including discussions around data security and operative aspects. Key Learning Objectives. Learn what it takes to successfully implement an end-to-end solution to manage all content, context, and results in the lab. Discuss aspects to consider to evaluate, implement and operate a remote Lab Workflow solution. Tips for how to make physical and digital processes come together.
<blockquote>
Presenter: Nicolas Louvet (Software Product Manager, Agilent Technologies, Inc.)
</blockquote>
<blockquote>
Nicolas Louvet joined Agilent Technologies in 2005 as an ELN Services Consultant in the Software &amp; Informatics Division, became the Product Manager for OpenLab ELN, and currently serves as the Software Product Manager for SLIMS. He has more than 15 years of experience working directly with clients needing to digitalize their laboratory processes. His area of expertise is focused on workflow and content management in the laboratory.
</blockquote>

Agilent Technologies: Laboratory Workflow Solutions: What to expect when you’re away from the lab?

Laboratory Workflow Solutions: What to expect when you’re away from the lab?

How to balance these two objectives and how to optimize working remotely including discussions around data security and operative aspects.

What to expect when you’re away from the lab?

The modern laboratory has data collected and reported from a variety of different instruments and locations.
Agilent’s Enterprise Content Manager can store that data and make metadata available for searching through a variety of data specific filters or customized PDF templates. The Metadata ReUse program can then help query and combine that data into an XML/Excel format for further reporting.
Key Learning Objectives
<ul>
<li>Introduction to the ECM-XT Web Client Interface
</li>
<li>MetaData Reuse tool features overview
</li>
<li>XML/Excel Export function of the the MetaData Reuse Tool
</li>
</ul>
<blockquote>
Presenter: Richard Mutkoski (Laboratory Informatics Application Engineer, Agilent Technologies, Inc.)
</blockquote>
<blockquote>
Richard Mutkoski began with Agilent (HP) in 1995. He has been an Application Engineer in Agilent’s Laboratory Informatics for the past 18 years. Prior to his career at Agilent Rich spent 12 years in a variety of small pharmaceutical firms in both R&amp;D and QA/QC capacities affording him first-hand knowledge of those workflows, bottlenecks and challenges.
</blockquote>

Agilent Technologies: The Power of Using Existing Meta-Data for Lab Wide Reporting

The Power of Using Existing Meta-Data for Lab Wide Reporting

Introduction to the ECM-XT Web Client Interface.

The promises of the digital lab are enticing but getting there sometimes seems daunting.
This presentation will discuss how to digitize lab operations from start to finish, which is especially relevant in a world where working remotely is becoming increasingly common. In the course of this journey, how can you realize your aspirations and create sustainable outcomes, all while dealing with varied lab environments? The good news is that you can start today. This talk will show how you can prepare the ground for a digital lab, how to improve efficiency of your lab operations, and what it takes to implement an end-to-end solution to manage all content, context, and results in the lab.
<blockquote>
Presenter: Nicolas Louvet (Software Product Manager, Agilent Technologies, Inc.)
</blockquote>
<blockquote>
Nicolas Louvet joined Agilent Technologies in 2005 as an ELN Services Consultant in the Software &amp; Informatics Division, became the Product Manager for OpenLab ELN, and currently serves as the Software Product Manager for SLIMS. He has more than 15 years of experience working directly with clients needing to digitalize their laboratory processes. His area of expertise is focused on workflow and content management in the laboratory.
</blockquote>

Agilent Technologies: How to Achieve a Fully Digital, End-to-End Analytical Workflow with CDS, ELN and LIMS

How to Achieve a Fully Digital, End-to-End Analytical Workflow with CDS, ELN and LIMS

How to digitize lab operations from start to finish, which is especially relevant in a world where working remotely is becoming increasingly common.

How to Achieve a Fully Digital, End-to-End Workflow

Struggling with those pesky software roadblocks that break your workflow? Join our technical show-and-tell software series where we tackle the most frequently asked (and frustrating) software questions. From retention time locking, PCDLs, AMDIS libraries, retention indices, and deconvolution, our experts will decode the chaos with insights and examples. Whether you’re feeling like a pro or just trying to keep your system running, questions always arise. This event is your chance to get real answers.What you will learn:<ul><li>When to use retention time locking</li><li>How to set up retention time locking&nbsp;</li></ul><blockquote>Presenter:&nbsp;Erinn O'Neill (GC/MS Applications Scientist, Agilent)Erinn O’Neill is a GC/MS presales application scientist for Agilent in Wilmington, Delaware. She graduated from the University of North Carolina at Chapel Hill with a PhD in chemistry in 2019, where she focused on identifying novel chemical structures synthesized by plant-pathogenic bacteria. Before that, she obtained a Bachelor’s degree in chemistry from Drew University in New Jersey, where she studied reactions between atmospheric aerosol surrogates and trace pollutants.</blockquote>

Agilent Technologies: Ctrl+Alt+Del Your Software Struggles - Technical Show-and-Tell Sessions

Understand Retention Time Locking

Join this webinar and learn when to use retention time locking and how to set up retention time locking.

Struggling with those pesky software roadblocks that break your workflow? Join our technical show-and-tell software series where we tackle the most frequently asked (and frustrating) software questions. From retention time locking, PCDLs, AMDIS libraries, retention indices, and deconvolution, our experts will decode the chaos with insights and examples. Whether you’re feeling like a pro or just trying to keep your system running, questions always arise. This event is your chance to get real answers.What you will learn:<ul><li>The process of stepping through Optimizer software to build MRM's</li><li>How to optimize collision energies for your system when you have an existing MRM method &nbsp;&nbsp;</li></ul><blockquote>Presenter:&nbsp;Erinn O'Neill (GC/MS Applications Scientist, Agilent)Erinn O’Neill is a GC/MS presales application scientist for Agilent in Wilmington, Delaware. She graduated from the University of North Carolina at Chapel Hill with a PhD in chemistry in 2019, where she focused on identifying novel chemical structures synthesized by plant-pathogenic bacteria. Before that, she obtained a Bachelor’s degree in chemistry from Drew University in New Jersey, where she studied reactions between atmospheric aerosol surrogates and trace pollutants.</blockquote>

Use Optimizer to Build MRM Transitions and Fine Tune Your QQQ Method

Join this webinar and learn the process of stepping through Optimizer software to build MRM's.

Use Optimizer to Build MRM Transitions and Tune QQQ Method

<div><div container-id="cq-colctrl-lt0" comp-id="A1"><div>Join us for an in-depth webinar where we explore the exciting new functionalities of reporting in Chromeleon Chromatography Data System (CDS). This session will provide you with advanced reporting tips and tricks to enhance your data analysis and reporting capabilities. Whether you are a seasoned user or new to Chromeleon CDS, this webinar will equip you with the knowledge to maximize the potential of reporting, streamline your workflows, and generate insightful reports with ease.<h5>Key takeaways:</h5><ul><li>Discover the latest features and enhancements</li><li>&nbsp;Learn advanced tips and tricks for creating comprehensive reports</li><li>Understand how to customize and automate your reporting processes</li><li>Get answers to your specific questions during the live Q&amp;A session</li></ul><h5>Who should attend:</h5><ul><li>Chromeleon CDS users looking to upgrade their reporting skills</li><li>Laboratory managers and analysts seeking to improve data reporting efficiency</li><li>Anyone interested in learning more about the capabilities of Chromeleon CDS</li></ul>Don't miss this opportunity to elevate your reporting skills and make the most out of Chromeleon CDS. Register now to secure your spot!<blockquote>Presenter: Kimy Young (Senior Manager, Software Product Specialists, Thermo Fisher Scientific)Kimy Young is the Senior Manager of software product specialists at Thermo Fisher Scientific. She has been with Thermo Fisher since November 2015. Her background includes administration of Chromeleon CDS, laboratory information management systems (LIMS), Quality Assurance (QA), and IT projects.Presenter: Juan Carmona (Chromeleon CDS Specialist, Thermo Fisher Scientific)Juan Carmona is a Chromeleon Specialist at Thermo Fisher Scientific based out of Pflugerville, TX. He has been with Thermo Fisher Scientific for over 15 years. At Thermo Fisher Scientific, he is currently focusing on expanding the customer base using Chromeleon CDS for small networks and enterprise deployments. Prior to joining this group, he was part of the GC/GCMS Center of Excellence team providing support for the product line.Presenter: Monica Driscoll (Regional Marketing Specialist, Thermo Fisher Scientific)</blockquote></div></div></div>

Thermo Fisher Scientific: Chromeleon CDS webinar series

Harness the power of Chromeleon CDS reporting

Join this webinar to explore new Chromeleon CDS reporting features, advanced tips, and automation tools to boost efficiency and data insights.

<div><div container-id="cq-colctrl-lt0" comp-id="A1"><div>Join us as we demonstrate how you can customize data processing workflows in Thermo Scientific™ Compound Discoverer™ software using Scripting Nodes. This session will guide you through enhancing your workflows by accessing the Compound Discoverer software result database and integrating any custom calculations via R -or Python scripts. Learn how to seamlessly integrate your existing in-house software, allowing you to export, read, and process result tables, and directly return the results as new columns or tables within the Compound Discoverer software.<h5>Webinar Objectives:</h5><ul><li>Understand the various methods to customize data processing workflows</li><li>Learn how to access the Compound Discoverer software result database, understand connections between tables, and how to export relevant information</li><li>Gain practical knowledge on developing scripts that read information from the database and return results as new columns or tables, enhancing the functionality and utility of your workflows</li></ul><blockquote>Presenter: Dr. Ralf Tautenhahn (Manager, Product Applications, Thermo Fisher Scientific)Dr Ralf Tautenhahn earned his PhD in Bioinformatics (2009) at the Martin-Luther University. In 2013, Ralf joined Thermo Fisher Scientific as a platform manager for metabolomics software. Over the last 10 years he has overseen the development of the Thermo Scientific Compound Discoverer software for small molecule research.Presenter: Zoe Julian (Product Marketing Manager, Thermo Fisher Scientific)</blockquote></div></div></div>

Thermo Fisher Scientific: Customizing Compound Discoverer Software: How to Create a Scripting Node

Customizing Compound Discoverer Software: How to Create a Scripting Node

How you can customize data processing workflows in Thermo Scientific™ Compound Discoverer™ software using Scripting Nodes. 

GCMS webinars focusing on Software - page 20