Researchers&nbsp;Tereza Nešporová and Jaroslava Večerková from Brno's RECETOX explain why failures are also a valuable part of gaining knowledge, how they study the effects of chemical substances on the hormonal system, and why they apply their professional insights to their everyday lives.<h5>How did you get involved in research at RECETOX?&nbsp;</h5>Jaroslava: I actually joined RECETOX by chance during my follow-up Master's studies in Environmental Chemistry, back when Professor Holoubek was still leading the institute. I wrote my thesis under Klára Hilscherová and simply stayed here ever since, except for a break during maternity leave. I have been part of her team the whole time, focusing on endocrine disruptors.&nbsp;What has changed over the years is the focus of our research. We used to study surface waters, particularly the presence of substances with endocrine-disrupting potential and their effects on organisms. Today, the research has shifted more toward humans and the interactions between chemical substances and the endocrine system.&nbsp;Tereza: I came from a completely different field. I studied molecular biology and worked on chronic lymphocytic leukemia for my Master's thesis at CEITEC. I used genetic engineering methods such as CRISPR/Cas9 for gene editing—activating, suppressing, or completely removing genes.&nbsp;At the time, Klára Hilscherová’s group needed to create cellular models with increased production of deiodinase enzymes, which I still work on today. I had heard only positive things about the team, and when I finished my Master's degree, I wanted to move beyond my original field. The connection between hormones and neurodevelopment attracted me, and RECETOX became the obvious choice.&nbsp;<h5>So you are in the same research team. How do you collaborate?&nbsp;</h5>Tereza: We sit in the same office. And that’s probably the main thing (laughs).&nbsp;Jaroslava: We discuss things a lot. Some mechanisms repeat across experiments, so we talk about how each of us evaluates data and why. We inspire each other, even though we do not directly collaborate on the same laboratory work.&nbsp;<h5>How does your work differ?&nbsp;</h5>Tereza: Our team is highly interconnected. We all work on developing assays for detecting endocrine-disrupting substances, specifically those affecting thyroid hormones. However, each of us focuses on a different part of the system.&nbsp;I focus on deiodinase enzymes, which regulate the activation and deactivation of hormones. Recently, I have been spending more time analyzing data and designing experiments than working directly in the laboratory.&nbsp;Jaroslava: Within the team, I mainly participate in testing different types of samples—from individual chemicals and mixtures to real environmental samples such as household dust—using the assays mentioned above.&nbsp;It is important to note that chemicals can affect the hormonal system at different levels. They can bind to or block nuclear receptors, affect hormone transport in the bloodstream, or interfere with hormone metabolism. In the past, only one part of this process was monitored. Today, we aim to cover the full spectrum of these interactions.&nbsp;Tereza: And that is crucial. A substance may appear negative in one test, yet affect another part of the system, producing a significant impact on the organism. That is why current research focuses on the entire range of possible mechanisms.&nbsp;<h5>Why did you choose endocrine disruptors as your research topic?&nbsp;</h5>Jaroslava: For me, it was more or less a coincidence while choosing my thesis topic. But it turned out to be a fascinating area, so I stayed with it.&nbsp;Tereza: I had been interested in it for a long time. I also like that our work has a concrete outcome—we develop tests that can realistically be used in decision-making regarding the safety of chemical substances. Compared to my previous research, I feel this work has a much more direct application.&nbsp;<h5>What about your PhD studies?&nbsp;</h5>Jaroslava: My PhD studies are currently on hold. After maternity leave, I returned as a laboratory technician, and my project work gradually shifted away from my original doctoral topic.&nbsp;Tereza: I am currently in the fourth year of my PhD studies. I also completed a research stay in Germany, where I learned to work with neuronal cells.&nbsp;As part of my studies, I focus mainly on deiodinases—the enzymes that act as the “on and off switches” of thyroid hormones. We are developing a test that can measure the effects of chemical substances on their activity.&nbsp;In addition, we are now studying how these substances affect neurons and their development, because proper thyroid hormone levels are crucial for nervous system development.&nbsp;<h5>What is the most challenging aspect of laboratory work?&nbsp;</h5>Tereza: Probably unpredictability. Cells do not always grow as expected, instruments have their bad days, and human error also plays a role. The important thing is to document all mistakes and complications and learn from them.&nbsp;Jaroslava: I agree with Tereza. The biggest challenge is unpredictability. Cells are living systems and do not always behave the same way.&nbsp;<h5>Can a career in science be combined with parenthood?&nbsp;</h5>Jaroslava: At RECETOX, definitely. There is a great deal of flexibility, and managers are very supportive. When necessary, it is possible to work from home. We help each other a lot within the team.&nbsp;Tereza: It also depends on the type of work and whether it can be planned according to your needs. Our team collaborates closely and tries to help one another whenever necessary. That is key. And when needed, data analysis and manuscript writing can also be done from home.&nbsp;<h5>Is your work more routine or highly varied?&nbsp;</h5>Jaroslava: Very varied. Laboratory work alternates with computer-based work. We are constantly learning new things. It is definitely not repetitive or boring, and that is what I enjoy about it.&nbsp;Tereza: The only routine in my work is taking care of cell cultures. Otherwise, the work is constantly changing. That is also what I enjoy most about it.&nbsp;<h5>What are the biggest challenges in your work?&nbsp;</h5>Jaroslava: Data evaluation. Measuring something is one thing; evaluating and interpreting it correctly is another.&nbsp;Tereza: Implementing new methods. And also those moments when you do everything correctly according to a published protocol, yet the results still do not match expectations.&nbsp;In science, you have to learn to accept that not everything works the first time. The important thing is not to give up, to continue optimizing, and to keep hoping for success.&nbsp;<h5>What role should open science play?&nbsp;</h5>Tereza: A huge one. If we had access to detailed protocols and original datasets, it would save enormous amounts of time and money during the implementation and optimization of new methods. Scientific papers often omit details that are actually critical for experimental success.&nbsp;Jaroslava: It is also important to share failures. A negative result is still a result, and it can provide valuable information.&nbsp;<h5>You are both mothers. Does your work influence your personal lives?&nbsp;</h5>Jaroslava: Absolutely. For example, we pay close attention to washing fruit because of chemical treatments. I encourage my children to think about what they consume, what it contains, and where it comes from. We try to avoid plastics and consistently separate waste.&nbsp;Tereza: Definitely. Even before having a child, I paid close attention to the composition of cosmetics, food, and other products. After becoming a parent, my caution multiplied.&nbsp;I was especially careful during pregnancy because a developing organism is most sensitive to harmful substances. Sometimes relatives raise their eyebrows at this, but when we have information firsthand, we cannot simply ignore it.&nbsp;Jaroslava: We also pay attention to toys, clothing, and materials used in the home. It is a kind of professional deformation (laughs).&nbsp;<h5>How can your research contribute from a broader perspective? How can others build upon it?&nbsp;</h5>Jaroslava: We are gradually optimizing methods that may eventually be used routinely. That is probably our greatest contribution.&nbsp;Tereza: Yes, our methods could help identify undesirable effects of substances before they reach the market, potentially leading to regulation of their production.&nbsp;<h5>Would you like to continue working on this topic in the future?&nbsp;</h5>Jaroslava Večerková: The topic of endocrine disruption is extremely interesting and very broad. The direction of research may change depending on current projects, but I would like to remain part of the team.&nbsp;Tereza Nešporová: I am very interested in uncovering how substances affect human health, and I believe I will want to continue working in this area. I like how dynamic the research is and that it has direct practical applications. I do not mind change, but I am happy within this team and would like to stay. We work together as a well-coordinated group.&nbsp;

Researchers Tereza Nešporová and Jaroslava Večerková: In science, we must learn to work with failure

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

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RECETOX (Research Centre for Toxic Compounds in the Environment) is an independent department of the Faculty of Science of Masaryk University in Brno, which has been established in 1983. RECETOX is focused on the research and education in cross-cutting area of Environment and Health. It addresses interactions among chemicals, environment, and biological systems, including consequences at local, regional, and global levels.

RECETOX - Centrum pro výzkum toxických látek v prostředí

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Wiley KnowItAll Analytical Edition Software

KnowItAll by Wiley offers a comprehensive solution for identifying, analyzing, and managing analytical data, enhancing spectral analysis speed and overall lab efficiency.

Solutions for IR, MS, NMR, Raman, &amp; UV-Vis<blockquote>More information on the Wiley Science Solutions website: <a target="_blank" rel="noopener noreferrer" href="https://sciencesolutions.wiley.com/knowitall-analytical-edition-software/">KnowItAll Analytical Edition Software</a></blockquote><h5>Accelerate Spectral Analysis &amp; Boost Efficiency!</h5>KnowItAll by Wiley is an all-in-one solution for identifying, analyzing, and managing spectral data, streamlining lab workflows.<ul data-start="208" data-end="581" data-is-only-node="" data-is-last-node=""><li data-start="208" data-end="328">User-friendly interface with tools for processing, searching, mixture analysis, deconvolution, and reporting</li><li data-start="329" data-end="406">Patented spectral intelligence for automated, expert-driven workflows</li><li data-start="407" data-end="481">Supports multiple techniques &amp; vendor formats for full flexibility</li><li data-start="482" data-end="581" data-is-last-node="">Integrated with Wiley’s high-quality spectral databases for faster, more accurate results</li></ul><figure class="image"><img style="aspect-ratio:1922/1036;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Wiley_Wiley_Know_It_All_Analytical_Edition_Software_cover_a703599ad2/Wiley-Wiley-KnowItAll-Analytical-Edition-Software-cover.jpg" alt="Wiley: Wiley KnowItAll Analytical Edition Software" width="1922" height="1036"></figure><h4>Streamline Your Analysis with KnowItAll</h4>KnowItAll integrates all essential tools and data into a single, user-friendly platform, saving you time, optimizing workflows, and enhancing data interpretation.<h4>Compatible Data Types</h4>A vendor-neutral solution, KnowItAll supports 130+ instrument formats, ensuring seamless workflow continuity even as lab equipment evolves.<ul data-start="408" data-end="518"><li data-start="408" data-end="473">Spectroscopic Techniques: IR, MS, NIR, NMR, Raman, UV-Vis</li><li data-start="474" data-end="518">Chromatograms &amp; Molecular Structures</li></ul><h3 data-start="520" data-end="542">Key Features</h3>Eliminate the need for multiple software packages—KnowItAll combines powerful tools in one intuitive interface for seamless transitions between tasks.<ul data-start="701" data-end="998"><li data-start="701" data-end="750">Comprehensive Spectrum &amp; Mixture Analysis</li><li data-start="751" data-end="799">Database Management &amp; Advanced Searching</li><li data-start="800" data-end="863">Structure Drawing &amp; Professional Reporting (ChemWindow)</li><li data-start="864" data-end="907">Spectrum Processing &amp; Deconvolution</li><li data-start="908" data-end="956">Extensive Spectral Library Subscriptions</li><li data-start="957" data-end="998">Quantitative Analysis Module</li><li data-start="1030" data-end="1072">IR/Raman functional group analysis</li><li data-start="1073" data-end="1128">MS reverse &amp; adaptive search (patente)</li><li data-start="1129" data-end="1174">Automated MS deconvolution &amp; analysis</li><li data-start="1175" data-end="1212">NMR chemical shift prediction</li></ul><h4>What’s Included?</h4><h5>Data Toolbox</h5><ul data-start="1264" data-end="1540"><li data-start="1264" data-end="1318">ID Expert™ – One-click spectral identification</li><li data-start="1319" data-end="1411">SearchIt™ – Advanced database search with mixture analysis &amp; multi-technique support</li><li data-start="1412" data-end="1470">MineIt™ – Spectral database creation &amp; data mining</li><li data-start="1471" data-end="1540">QC Expert™ – Quality control for IR, Raman, and Chromatograms</li></ul><h5>Spectral Processing Toolbox</h5><ul data-start="1581" data-end="1716"><li data-start="1581" data-end="1652">MS Expert™ – GC-MS deconvolution with automated database search</li><li data-start="1653" data-end="1716">ProcessIt™ – Spectrum processing for IR, MS, NMR, Raman</li></ul><h5>Spectral Analysis Toolbox</h5><ul data-start="1755" data-end="1882"><li data-start="1755" data-end="1827">AnalyzeIt™ – Functional group analysis for IR, Raman, &amp; polymers</li><li data-start="1828" data-end="1882">PredictIt™ NMR – NMR chemical shift prediction</li></ul><h5>Basics Toolbox</h5><ul data-start="1910" data-end="2115"><li data-start="1910" data-end="1965">ChemWindow – Full-featured 2D structure drawing</li><li data-start="1966" data-end="2049">ReportIt™ – Professional reporting for structures, spectra, &amp; chromatograms</li><li data-start="2050" data-end="2115">BrowseIt™ – Web portal with KnowItAll resources &amp; updates</li><li data-start="2050" data-end="2115">Optional Quantitation Module - Enhance GC-MS, IR, Raman, UV-Vis, and GC workflows with integrated quantification.</li></ul><h5>Access High-Quality Spectral Libraries</h5><ul><li>Subscribe to Wiley’s industry-leading IR, MS, NMR, Raman, and UV-Vis spectral databases for optimal analytical accuracy.</li></ul><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Wiley_Wiley_Know_It_All_Analytical_Edition_Software_Know_It_All_Spectral_Libraries_2fdbf59fd0/Wiley-Wiley-KnowItAll-Analytical-Edition-Software-KnowItAll-Spectral-Libraries.jpg" alt="Wiley: Wiley KnowItAll Analytical Edition Software - KnowItAll Spectral Libraries" width="474" height="343"><h4>System Recommendations &amp; Compatibility</h4><ul><li><a target="_blank" rel="noopener noreferrer" href="https://sciencesolutions.wiley.com/system-recommendations/">See system recommendations here.</a></li><li><a target="_blank" rel="noopener noreferrer" href="https://sciencesolutions.wiley.com/knowitall-supported-file-formats/">View file formats supported.</a></li></ul>*Subscription required to KnowItAll Spectral Libraries.

Wiley SmartSpectra Raman Database Collection

Unlock a broader spectrum of possibilities with Wiley SmartSpectra Databases, enhancing your chemical compound coverage to ensure more accurate and comprehensive unknown identification.

<blockquote>Unlock a broader spectrum of possibilities with Wiley SmartSpectra Databases, enhancing your chemical compound coverage to ensure more accurate and comprehensive unknown identification.More information on the Wiley Science Solutions website: <a target="_blank" rel="noopener noreferrer" href="https://sciencesolutions.wiley.com/solutions/technique/raman/wiley-smartspectra-raman-database-collection/">Wiley SmartSpectra Raman Database Collection</a></blockquote>The Wiley SmartSpectra Raman Database Collection offers access to 33,163 high-quality spectra for identifying unknown compounds and enhancing analytical workflows. Built on Wiley’s trusted databases, it ensures scientifically sound results.<h5>Key Benefits:</h5><ul data-start="276" data-end="738" data-is-only-node="" data-is-last-node=""><li data-start="276" data-end="352">Aids in identifying rare compounds when empirical databases lack matches</li><li data-start="353" data-end="438">Supports functional group classification, excelling with rigid structures</li><li data-start="439" data-end="530">Derived from Wiley’s high-quality empirical datasets, including Sadtler spectra</li><li data-start="531" data-end="599">Covers a wide range of compound classes for diverse applications</li><li data-start="600" data-end="689">Includes metadata (physical properties, chemical structures) for precise searches</li><li data-start="690" data-end="738" data-is-last-node="">Validated by Subject Matter Experts (SMEs)</li></ul><h4>So, just how much can the SmartSpectra database expand your compound coverage?</h4>The SmartSpectra database accelerates spectral identification by expanding chemical compound coverage. As shown, SmartSpectra data (red) extends the chemical space of the empirical dataset (blue), significantly increasing compound coverage.<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Wiley_Wiley_Smart_Spectra_Raman_Database_Collection_Wiley_Raman_empirical_data_only_blue_Smart_Spectra_Raman_data_included_red_da42d540b6.jpg" alt="Wiley: Wiley SmartSpectra Raman Database Collection - Wiley Raman empirical data only (blue), SmartSpectra Raman data included (red)."><h4>Applications</h4>Use the SmartSpectra collection with empirical databases for Raman spectroscopy.<h4>Trusted Data</h4>Wiley is a leading source for spectral data. Its Sadtler databases undergo rigorous quality protocols, from data acquisition to database development. All partner data is thoroughly vetted before inclusion.<blockquote>KnowItAll is a trademark of John Wiley &amp; Sons, Inc. in certain jurisdictions.Subscription content is subject to change as data may be added or deleted from collections periodically.</blockquote><h3>Databases Included</h3>Subscription includes access to 11 databases including:<ul><li>Wiley SmartSpectra Raman Database of General Compounds (24,585 spectra)</li><li>Wiley SmartSpectra Raman Database of Biochemicals (59 spectra)</li><li>Wiley SmartSpectra Raman Database of Chemical Standards (6,458 spectra)</li><li>Wiley SmartSpectra Raman Database of Drugs (130 spectra)</li><li>Wiley SmartSpectra Raman Database of Dyes (36 spectra)</li><li>Wiley SmartSpectra Raman Database of Explosives and Hazmat Compounds (51 spectra)</li><li>Wiley SmartSpectra Raman Database of Food Related Compounds (277 spectra)</li><li>Wiley SmartSpectra Raman Database of Hydrocarbons (527 spectra)</li><li>Wiley SmartSpectra Raman Database of Industrial Compounds (439 spectra)</li><li>Wiley SmartSpectra Raman Database of Pollutants (449 spectra)</li><li>Wiley SmartSpectra Raman Database of Monomers (152 spectra)</li></ul><h3>Additional information</h3>This SmartSpectra library contains the following valuable metadata to help you narrow and refine your search results:<ul><li>Chemical Structure</li><li>Chemical Name</li><li>Exact Mass</li><li>Formula</li><li>IUPAC InChI/InChIKey</li><li>Molecular Weight</li><li>Nominal mass</li><li>Spectrum/Structure Validation Score</li></ul><h3>Compatibility</h3><ul><li>Recommended as a supplement to the KnowItAll IR Spectral Library collection of curated empirical data.</li><li>For use with KnowItAll 2024 software.</li><li>KnowItAll software is compatible with most major instrument formats. For full KnowItAll file format compatibility information, please visit <a target="_blank" rel="noopener noreferrer" href="https://sciencesolutions.wiley.com/compatibility/">sciencesolutions.wiley.com/compatibility</a>.</li></ul>

Wiley Registry/NIST Mass Spectral Library 2023

Wiley Registry/NIST 2023 is the largest commercial MS library with 3+ million spectra (EI & MS/MS), ensuring reliable unknown compound identification across various applications.

<h4>Comprehensive Compound Coverage for Confident MS Results</h4>The Wiley Registry/NIST Mass Spectral Library 2023 offers unmatched compound coverage with over 3 million spectra (EI and MS/MS), making it the go-to resource for identifying unknowns in GC-MS and MS-MS workflows.Key benefits of the 2023 release:<ul><li>Broad compound range for targeted and non-targeted analysis</li><li>Expanded global patent coverage (USA, China, Japan, Europe)</li><li>Searchable metadata like structures, physical properties, and DOIs</li><li>Quality-checked data curated by experts</li><li>Segmented libraries for enhanced search performance</li><li>Comes with NIST 2023 Software (MS Search, AMDIS, MS Interpreter)</li><li>Now available via KnowItAll subscription for continuous updates</li></ul>New in 2023:<ul><li>74,000+ new compounds, 91,900+ new spectra</li><li>AI-RI values for EI data and major expansion of MS/MS entries</li><li>Spectra assigned a Quality Index for more precise filtering</li></ul>The Wiley Registry/NIST 2023 is compatible with most MS platforms. Learn more at <a target="_blank" rel="noopener noreferrer" href="https://sciencesolutions.wiley.com/compatibility">sciencesolutions.wiley.com/compatibility</a>.

Wiley Registry of Mass Spectral Data 2026

Wiley Registry 2026 contains 915,500 GC-MS spectra and 743,100 compounds, offering new spectral data, retention indices, and advanced search tools for confident compound identification.

The Wiley Registry of Mass Spectral Data 2026 is one of the world's largest and most trusted GC-MS spectral libraries, providing comprehensive support for compound identification in environmental, forensic, pharmaceutical, food safety, QA/QC, defense, and research laboratories.<h4>Key Features</h4><ul><li>915,500 high-quality GC-MS EI spectra</li><li>743,100 unique chemical compounds</li><li>883,300 searchable chemical structures</li><li>772,600 computed retention indices (RI)</li><li>Quality Index (QI) scoring for spectrum quality filtering</li><li>Rich metadata including structures, exact masses, and retention indices</li><li>Structure- and class-based searching, including advanced query options</li><li>Replicate spectra libraries for robust identification across instruments</li><li>Vendor-neutral compatibility with major GC-MS platforms</li><li>Available as a KnowItAll subscription with ongoing updates between major releases</li></ul><h4>What's New in 2026</h4><ul><li>More than 42,000 newly added spectra</li><li>Over 34,100 new unique compounds</li><li>Expanded content from laboratories, patents, and peer-reviewed publications</li><li>Broader chemical structure coverage with enhanced structure-based filtering capabilities</li><li>Additional source references including DOI-linked literature data</li></ul><h4>Applications</h4><ul><li>Forensics and toxicology</li><li>Pharmaceutical and biotechnology research</li><li>Environmental analysis</li><li>Food and cosmetics testing</li><li>Metabolomics</li><li>Automotive and aerospace industries</li><li>QA/QC laboratories</li><li>Defense and security applications</li><li>Academic and industrial research</li></ul><blockquote>For compatibility details, visit: <a target="_blank" rel="noopener noreferrer" href="https://sciencesolutions.wiley.com/compatibility">sciencesolutions.wiley.com/compatibility</a></blockquote>

Wiley NIST/EPA/NIH Mass Spectral Library 2023

The 2023 NIST/EPA/NIH Mass Spectral Library is a major update from NIST's expert team, reflecting 40+ years of development. It’s an essential, trusted resource for accurate mass spectral analysis.

<h4>Boost Your MS Workflow with the NIST 2023 Mass Spectral Library</h4>The NIST/EPA/NIH Mass Spectral Library 2023 is a major update to one of the world’s most trusted MS databases. Developed by NIST's expert team over four decades, it remains a vital tool for GC-MS and MS/MS analysis.What's Included:<ul><li>EI Library: 394,000 spectra, 341,600 unique compounds, now with AI-RI values</li><li>MS/MS Libraries: 2.3M+ spectra, 51,500+ compounds, 399,000+ precursor ions</li><li>GC Retention Index Library: 491,700 RI values, 180,600 unique compounds</li><li>NIST Software: MS Search, AMDIS, MS Interpreter</li></ul>New in 2023:<ul><li>40,000+ new EI compounds and 43,000+ spectra added</li><li>MS/MS coverage expanded by 60% over 2020 release</li><li>Enhanced compatibility with most MS platforms via Wiley</li></ul>Even More with Wiley:<ul><li>Combine with the Wiley Registry 2023 for greater coverage</li><li>Add KnowItAll Software for advanced spectral analysis</li></ul>Compatible with most MS data systems. Learn more: <a target="_blank" rel="noopener noreferrer" href="https://sciencesolutions.wiley.com/compatibility">sciencesolutions.wiley.com/compatibility</a>

Wiley Food, Flavors, Fragrances, and Related Compounds: GC-MS Library

Wiley’s new Food, Flavors, Fragrances, and Related Compounds GC-MS Library speeds up your analytical workflow with a targeted collection designed to deliver the compound coverage essential for food testing and product development.

Accelerate food testing &amp; analyses with focused, high-quality spectral data<h4>Quality Data. Results You Can Rely On.</h4>Wiley's Food, Flavors, Fragrances, and Related Compounds GC-MS Library helps speed up food testing and product development with over 13,000 carefully curated GC-MS spectra.Includes essential oils, lipids, VOCs, terpenes, herbicides, insecticides, and more—ideal for food, flavor, fragrance, and cannabis applications.<h5>Key Features</h5><ul><li>Broad compound and application coverage</li><li>Includes databases like Adams’ Essential Oil Components, Mondello Lipids</li><li>Spectra come with structures and physical data when available</li><li>Data reviewed by Wiley experts for quality</li></ul><h4>Applications</h4>Perfect for analytical chemists in:<ul><li>Detection, identification, QC, QA</li><li>Food/product screening and development</li></ul><h5>Industries Served</h5>Agriculture, beverages, cannabis, cosmetics, essential oils, food safety, pet food, pesticides, and more.<h4>Trusted Data from Wiley</h4>Wiley ensures data quality from acquisition to database integration. All partner data is vetted thoroughly.<h5>Databases Included</h5><ul><li>Adams’ Essential Oil Components (GC-MS): 2,205 spectra</li><li>Mass Spectra of Volatiles in Food (CINFR): 1,598 spectra</li><li>Biologically and Environmentally Important Organic Compounds (Isidorov): 1,926 spectra</li><li>Mass Spectra of Pesticides 2009 (Kuhnle): 1,238 spectra</li><li>Lipids Mass Spectral Database (Mondello): 430 spectra</li><li>Mass Spectra of Flavors and Fragrances of Natural and Synthetic Compounds (Mondello): 3,462</li><li>Mass Spectra of Pesticides with Retention Indices (Mondello): 1,300</li><li>Plus 1,500 additional records</li></ul><h5>Additional Information</h5>Each record may include: chemical name, structure, exact mass, formula, RI, SMILES, InChI, synonyms, and more.Compatibility / RequirementsRequires KnowItAll Analytical Edition. Supported formats: <a target="_blank" rel="noopener noreferrer" href="https://sciencesolutions.wiley.com/compatibility/">Wiley Compatibility Info</a>

Wiley Maurer, Meyer, Pfleger, Weber: GC-MS Library of Drugs, Poisons, and Their Metabolites 6th Edition

The updated MMPW spectral database is a key resource for clinical and forensic toxicologists. It provides experimental data and classifies substances by toxicological category to support accurate compound identification.

<h4>The Essential Reference for Clinical and Forensic Toxicologists – Newly Updated!</h4>The newly updated 6th edition of the Maurer Meyer Pfleger Weber (MMPW) GC-MS library remains a trusted tool for identifying drugs, poisons, and their metabolites. Developed by experts in Saarland, the database includes 10,948 mass spectra and GC retention indices covering 175 substance categories, including psychoactive compounds, therapeutic drugs, and over 7,800 metabolites.Each compound is classified by toxicological relevance, and identification methods are now included as a PDF. The spectral data support forensic and clinical toxicologists in confident compound identification and data interpretation.Available in formats compatible with most mass spectrometry systems, the MMPW library is essential for any lab focused on toxicology. The latest update adds 518 datasets and nearly 1,900 structures, including recent designer drugs, cannabinoids, opioids, and stimulants.Wiley ensures data quality through strict validation processes, making MMPW a reliable and widely recognized reference in the field.

Wiley Biologically and Environmentally Important Organic Compounds: GC-MS Library (Isidorov)

Wiley’s new database offers mass spectra for over 1,800 key organic compounds as TMS derivatives, including linear temperature-programmed retention indices ranging from 713 to 4700 units.

<h4>Accelerate Your GC-MS Analysis with Wiley’s New TMS Library</h4>Wiley’s latest spectral library features 1,926 mass spectra of biologically and environmentally important organic compounds as TMS derivatives, with retention indices (713–4700). It includes previously uncharacterized high-boiling compounds like glycosides and lignans, detected in plant tissues.Each record contains rich data fields including CAS number, structural/molecular formulas, synonyms, and more. This resource supports a wide range of applications—from natural products and medicinal chemistry to food, fragrance, and environmental analysis.Developed by Prof. Valery A. Isidorov (Bialystok University of Technology), the database is compatible with major MS formats and available for compound search at <a target="_blank" rel="noopener noreferrer" href="https://spectrabase.com/">compoundsearch.com</a>.

Wiley FAMES: Fatty Acid Methyl Ester Mass Spectral Library

The FAMEs Mass Spectral Database includes 240+ spectra and structures of fatty acid methyl esters, with Linear and Kovats Retention Indices recorded on apolar and polar columns using alkane, FAMEs, and FAEEs mixtures.

<h4>Enhance Food Safety Analysis with the FAMEs Mass Spectral Database</h4>The FAMEs Fatty Acid Methyl Esters Database offers 240+ mass spectra and structures with Linear and Kovats Retention Indices measured on both apolar and polar columns. These retention data significantly improve compound identification and reduce the risk of false matches.Unlike LC-MS/MS, GC-MS with TIC screening allows broad-spectrum detection without loss of information, making it ideal for FAMEs profiling, including target bacteria like Pseudomonas aeruginosa.Each entry includes a mass spectrum, searchable structure, chemical details, and retention indices, all measured under strictly controlled conditions using high-purity samples.Searchable by name, molecular weight, or retention time.Explore compound coverage at <a target="_blank" rel="noopener noreferrer" href="https://spectrabase.com/">compoundsearch.com</a>.

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