<p><strong>As regulations evolve and PFAS analysis expands beyond traditional water testing, laboratories are adapting to new challenges across environmental, food and industrial sectors.</strong></p><p>Laboratories around the world are facing a new reality for <a target="_blank" rel="noopener noreferrer" href="https://www.thermofisher.com/content/lifetech/global/en/home/industrial/environmental/environmental-contaminant-analysis/emerging-contaminants/pfas-testing.html"><strong>PFAS analysis</strong></a>. Expanding regulations, growing lists of compounds of concern, and increasing demand for analysis across environmental, food and industrial sectors mean many laboratories are being asked to do more than ever before.</p><p>While these changes are global, Europe continues to play an important role in shaping the regulatory landscape. Since January 2026, EU Member States have been required to monitor PFAS levels in drinking water and ensure they remain within EU limits. Regulatory attention is also extending beyond drinking water to surface and groundwater, soil, packaging and industrial emissions, as outlined in the <a target="_blank" rel="noopener noreferrer" href="https://environment.ec.europa.eu/topics/chemicals/pfas-pollution_en"><strong>European Commission’s overview of PFAS pollution and EU action</strong></a>.</p><p>Although requirements differ by region, the direction is clear: laboratories are facing analytical questions involving more compounds and a wider range of matrices. For scientists looking to keep pace, our <a target="_blank" rel="noopener noreferrer" href="https://gateway.on24.com/wcc/eh/4080611/category/139628/pfas-testing?partnerref=E.25CMD.EL102.26305.01"><strong>PFAS</strong> <strong>resources</strong></a><strong> </strong>bring together webinars, application notes and expert insights across environmental, food and industrial testing.</p><blockquote><p><strong>PFAS analysis is no longer defined by a single matrix or a single workflow.</strong></p></blockquote><h3><strong>PFAS analysis is expanding</strong></h3><p>For many laboratories, PFAS analysis began with drinking water. Today, the scope has expanded considerably.</p><p>Laboratories are increasingly working across drinking water, groundwater, surface water and wastewater, as well as food and food contact materials, cosmetics and personal care products, environmental samples, and industrial and consumer products.</p><p>Each matrix presents different analytical challenges. Water analysis can require trace-level quantification, while complex food and consumer-product matrices may require different sample preparation or broader screening approaches. Techniques such as total organic fluorine (TOF) analysis can also provide a complementary perspective to targeted PFAS measurements.</p><p>This diversity means there is no single analytical approach that answers every PFAS question.</p><blockquote><p><strong>As PFAS analysis expands beyond drinking water, laboratories need approaches that can adapt to diverse sample types and evolving regulatory expectations.</strong></p></blockquote><h3><strong>Learning from the scientific community</strong></h3><p>As laboratories respond to these changing analytical demands, many are exploring new approaches to longstanding challenges such as sample preparation.</p><p>One example comes from Severn Trent Laboratories (Bridgend, UK), which implemented a PFAS workflow using Dispersive Liquid–Liquid Micro Extraction (DLLME). The approach provides an alternative to traditional solid phase extraction and can help reduce sample handling and solvent consumption.</p><p>Laboratories interested in the approach can explore more information on <a target="_blank" rel="noopener noreferrer" href="https://www.thermofisher.com/content/lifetech/global/en/home/industrial/environmental/efox-analytical-solutions-platform/workflows.html"><strong>DLLME and PFAS workflows</strong></a>.</p><h3><strong>Watch the webinar</strong></h3><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Fisher_Scientific_PFAS_Analysis_Beyond_Water_Meeting_the_Challenges_of_Environmental_Food_and_Industrial_Testing_2aeaa52248.jpg" alt="Thermo Fisher Scientific: PFAS Analysis Beyond Water: Meeting the Challenges of Environmental, Food and Industrial Testing" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Fisher_Scientific_PFAS_Analysis_Beyond_Water_Meeting_the_Challenges_of_Environmental_Food_and_Industrial_Testing_2aeaa52248.jpg 245w," sizes="100vw" width="800" height="347"></p><h4><strong>Severn Trent / PFAS webinar</strong></h4><p><strong>EFOX approach for environmental workflows: PFAS &amp; emerging contaminants</strong></p><p>Hear more about this approach and explore wider developments in PFAS and emerging contaminant analysis.</p><blockquote><h4><a target="_blank" rel="noopener noreferrer" href="https://labrulez.com/en-us/all/webinar/6542"><span><strong>Watch on demand</strong></span></a></h4></blockquote><h3><strong>The changing PFAS landscape</strong></h3><p>The changing analytical landscape extends well beyond sample preparation. Laboratories are simultaneously navigating evolving regulations, growing lists of compounds of interest, greater scrutiny of food and industrial materials, and increasing interest in broader screening approaches.</p><p>Europe illustrates how these trends are converging. Alongside drinking-water requirements, EU action extends to industrial emissions and food-contact packaging. The Industrial Emissions Directive imposes stricter monitoring of PFAS emissions, with reporting requirements for PFOA, PFHxS and their salts from 2028. From August 2026, EU rules also ban food-contact packaging containing PFAS above specified concentration limits, as detailed in the <a target="_blank" rel="noopener noreferrer" href="https://environment.ec.europa.eu/topics/chemicals/pfas-pollution_en"><strong>European Commission’s overview of PFAS pollution and EU action</strong></a>.</p><p>Changes are also underway for Europe’s surface water and groundwater. Updated pollutant lists that entered into force in May 2026 include certain PFAS, including TFA, among substances to be monitored more closely and subject to stricter controls under the <a target="_blank" rel="noopener noreferrer" href="https://environment.ec.europa.eu/topics/water/water-framework-directive_en"><strong>EU Water Framework Directive</strong>.</a></p><p>The European picture also demonstrates why PFAS is no longer solely an environmental-water issue. PFAS have been widely used in products including food packaging, textiles, lubricants and batteries, while industrial activities that produce or use PFAS can contribute to environmental releases.</p><p>Globally, regulatory requirements vary, but the analytical challenge is similar: laboratories need the flexibility to respond as both the compounds of interest and the matrices under investigation change.</p><h3><strong>PFAS analysis across different sample types</strong></h3><p>Different matrices raise different analytical questions—from selecting an appropriate sample preparation strategy to deciding between targeted quantification and broader screening approaches.</p><h4><strong>Environmental and water PFAS analysis</strong></h4><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Fisher_Scientific_PFAS_Analysis_Beyond_Water_Meeting_the_Challenges_of_Environmental_Food_and_Industrial_Testing_2_3ef68ae44e.jpg" alt="Thermo Fisher Scientific: PFAS Analysis Beyond Water: Meeting the Challenges of Environmental, Food and Industrial Testing" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Fisher_Scientific_PFAS_Analysis_Beyond_Water_Meeting_the_Challenges_of_Environmental_Food_and_Industrial_Testing_2_3ef68ae44e.jpg 245w," sizes="100vw" width="768" height="439"></p><p>Explore analytical approaches for drinking water, groundwater, surface water and wastewater, including automated sample preparation and multi-matrix PFAS quantification.</p><ul><li><a target="_blank" rel="noopener noreferrer" href="https://www.thermofisher.com/content/lifetech/global/en/home/industrial/environmental/efox-analytical-solutions-platform/workflows.html"><strong>Automated DLLME for environmental PFAS analysis</strong></a></li><li><strong>Resource:</strong> <a target="_blank" rel="noopener noreferrer" href="https://labrulez.com/pdf/ab_004180_efs_orbitrap_exploris_efox_ab004180_em_en_932cc99eb4.pdf"><strong>Quantification of 61 PFAS across drinking water, groundwater, surface water and wastewater</strong></a></li></ul><h4><strong>Food and food contact materials PFAS analysis</strong></h4><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Fisher_Scientific_PFAS_Analysis_Beyond_Water_Meeting_the_Challenges_of_Environmental_Food_and_Industrial_Testing_3_eb783dd0d3.jpg" alt="Thermo Fisher Scientific: PFAS Analysis Beyond Water: Meeting the Challenges of Environmental, Food and Industrial Testing" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Fisher_Scientific_PFAS_Analysis_Beyond_Water_Meeting_the_Challenges_of_Environmental_Food_and_Industrial_Testing_3_eb783dd0d3.jpg 245w," sizes="100vw" width="768" height="433"></p><p>Explore PFAS analysis in food and food-contact materials, including total organic fluorine (TOF) screening and evolving approaches to investigating fluorinated compounds in packaging.</p><ul><li><a target="_blank" rel="noopener noreferrer" href="https://labrulez.com/en-us/all/article/5894"><strong>Enhancing PFAS analysis in food contact materials using combustion ion chromatography</strong></a></li></ul><h4><strong>Cosmetics / industrial PFAS analysis</strong></h4><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Fisher_Scientific_PFAS_Analysis_Beyond_Water_Meeting_the_Challenges_of_Environmental_Food_and_Industrial_Testing_4_99a5bfea7e.jpg" alt="Thermo Fisher Scientific: PFAS Analysis Beyond Water: Meeting the Challenges of Environmental, Food and Industrial Testing" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Fisher_Scientific_PFAS_Analysis_Beyond_Water_Meeting_the_Challenges_of_Environmental_Food_and_Industrial_Testing_4_99a5bfea7e.jpg 245w," sizes="100vw" width="768" height="432"></p><p>Explore approaches for investigating PFAS and total organic fluorine in complex matrices such as cosmetics and other consumer or industrial materials.</p><ul><li><a target="_blank" rel="noopener noreferrer" href="https://labrulez.com/pdf/an_004403_ic_cic_industrial_an004403_na_en_3c2419b88b.pdf"><strong>Total PFAS content in cosmetics using combustion ion chromatography</strong></a></li></ul><blockquote><h4><a target="_blank" rel="noopener noreferrer" href="https://gateway.on24.com/wcc/eh/4080611/category/139628/pfas-testing?partnerref=E.25CMD.EL102.26305.01"><strong>Explore all PFAS resources</strong></a></h4></blockquote><h3><strong>Learn from experts</strong></h3><p>As PFAS science and regulation continue to evolve, knowledge sharing across the scientific community is becoming increasingly valuable.</p><h4><strong>Live from the Lab: Solutions for Environmental and Food Contaminant Analysis 2026</strong></h4><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Fisher_Scientific_PFAS_Analysis_Beyond_Water_Meeting_the_Challenges_of_Environmental_Food_and_Industrial_Testing_5_3afde1ec49.jpg" alt="Thermo Fisher Scientific - PFAS Analysis Beyond Water - Meeting the Challenges of Environmental, Food and Industrial Testing 5.jpg" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Fisher_Scientific_PFAS_Analysis_Beyond_Water_Meeting_the_Challenges_of_Environmental_Food_and_Industrial_Testing_5_3afde1ec49.jpg 245w," sizes="100vw" width="768" height="402"></p><p>Join scientists from industry and academia to explore developments in environmental and food contaminant analysis. PFAS-focused discussions include regulatory trends, drinking water analysis, food-contact materials, workflow optimisation, source differentiation, and untargeted screening. Register to join us online or in person at one of our satellite events across Europe.</p><blockquote><h4><a target="_blank" rel="noopener noreferrer" href="https://gateway.on24.com/wcc/eh/4080611/category/150288/lftl-event-environmental-and-food-contaminant-testing?partnerref=E.25CMD.EL102.26305.01"><strong>Register here: Live from the Lab: Solutions for Environmental and Food Contaminant Testing</strong></a></h4></blockquote><h3><strong>Looking ahead</strong></h3><p>PFAS analysis is unlikely to become simpler. As regulations evolve and new areas of testing emerge, laboratories will continue to face broader analytical questions across environmental, food and industrial testing.</p><p>Preparing for the future isn’t about predicting every regulatory change. It’s about developing the knowledge and flexibility to respond as new compounds, matrices and analytical questions emerge.</p><p><strong>How is your laboratory preparing for the next phase of PFAS analysis?</strong><br>Whether you’re responding to new regulations, expanding into different matrices or evaluating new analytical approaches, staying connected to developments across the scientific community can help you prepare for what’s next.</p><blockquote><p><strong>Visit us on&nbsp;</strong><a target="_blank" rel="noopener noreferrer" href="https://www.linkedin.com/showcase/72003132/admin/dashboard/"><strong><u>LinkedIn:</u></strong></a><strong>&nbsp;</strong>#PFAS #PFASAnalysis #EnvironmentalTesting #FoodSafety</p></blockquote>

PFAS Analysis Beyond Water: Meeting the Challenges of Environmental, Food and Industrial Testing

<h3><strong>Beyond Exact Matches: Manual and Automated Hybrid Searches in NIST26</strong></h3><p><strong>Conventional MS/MS library searching works best when the spectrum of an unknown compound closely matches a reference spectrum already stored in the library. But real samples frequently contain compounds that are absent from available libraries. In his presentation </strong><a target="_blank" rel="noopener noreferrer" href="https://labrulez.com/pdf/Manual_and_Automated_Hybrid_searches_44b28ae6a0.pdf"><i><strong>Manual and Automated Hybrid Searches in NIST26</strong></i></a><strong>, James Little of Mass Spec Interpretation Services demonstrates how the hybrid-search capabilities in NIST26 can extend effective library coverage by finding structurally related compounds and using their spectral relationships to guide the identification of unknowns.</strong></p><h4><strong>Extending MS/MS library searching beyond exact matches</strong></h4><p>A conventional library search attempts to find spectra that closely resemble the measured spectrum. This approach can provide highly confident identifications when an appropriate reference spectrum is available, but its usefulness decreases when the unknown compound itself is missing from the library.</p><p>The <strong>Hybrid MS/MS Search</strong> in the NIST Mass Spectral Search Program takes a different approach. Rather than requiring an exact spectral match, it can recognize spectra of structurally related compounds and account for systematic mass differences between the unknown and library candidates. This makes it possible to use existing reference spectra to investigate compounds that have not themselves been measured and deposited in the library.</p><p>In NIST26, hybrid searching can be performed in two ways:</p><ul><li>manually by sending individual spectra to the <strong>Library Search</strong> window,</li><li>automatically as part of the <strong>Chromatogram</strong> workflow.</li></ul><p>The two approaches complement one another: automated searching can rapidly screen many chromatographic components, while manual searching provides more opportunities to examine individual candidates and investigate their structures in greater detail.</p><h4><strong>Using mass differences to recognize structural relationships</strong></h4><p>An important element of the hybrid search is the interpretation of the mass difference between an unknown spectrum and a related library spectrum.</p><p>NIST26 reports this difference together with <strong>Δform (dForm)</strong>, which represents a plausible elemental composition associated with the observed mass shift. Instead of treating a different precursor mass as evidence that two compounds are unrelated, the software can therefore evaluate whether the difference corresponds to a chemically reasonable structural modification.</p><p>The presentation also highlights <strong>pctRefForm</strong>, a statistical measure related to how frequently a particular dForm occurs relative to commonly observed modifications. Higher values indicate more frequently observed and therefore generally more plausible formula differences, whereas extremely rare differences may be accidental and should be interpreted cautiously.</p><p>This additional information helps transform a library hit from a simple similarity result into a starting point for structural interpretation.</p><h4><strong>A manual workflow for investigating unknown chromatographic components</strong></h4><p>James Little demonstrates a practical workflow in which a standard chromatogram search is first performed and components without a confident identification are selected for further investigation.</p><p>The unidentified components can be sorted by relative abundance, allowing the analyst to prioritize the most significant signals. Individual spectra are then reviewed, including through butterfly plots, and promising components can be manually transferred to the Library Search window for a hybrid search.</p><p>This approach is particularly useful when an automated conventional search has failed to provide a satisfactory identification but the spectrum still contains enough structural information to point toward a related compound class.</p><h4><strong>Identifying a PEG-related unknown</strong></h4><p>The presentation illustrates the process using an unknown associated with <strong>polyethylene glycol (PEG)-type materials</strong>. The spectrum suggested an ammonium adduct, <strong>(M+NH₄)⁺</strong>, followed by the loss of ammonia.</p><p>Hybrid searching produced candidates related to PEG ethers, with the most reasonable interpretation being a <strong>dodecyl ether of polyethylene glycol</strong>. The proposed library candidate was then examined in the NIST MS Interpreter to understand its fragmentation behavior.</p><p>A particularly informative result came from the observed mass difference. The dForm indicated a loss corresponding to <strong>three ethylene glycol repeat units</strong>, with an observed value of <strong>132.079</strong> matching the theoretical value of <strong>132.079</strong>. This agreement provided additional evidence that the unknown and the library candidate belonged to the same structural family but differed in PEG chain length.</p><p>The candidate structure could then be modified by removing three ethylene glycol repeat units and transferred back to the MS Interpreter for further evaluation. The example shows how a hybrid search can move the analyst beyond simply asking <i>“What compound is in the library?”</i> toward the more useful question <i>“How might my unknown differ from the closest known structure?”</i></p><h4><strong>Why ammonium adducts require special attention</strong></h4><p>Adduct chemistry can complicate MS/MS library searching. In the example presented, the experimental precursor was observed as <strong>(M+NH₄)⁺</strong>, whereas the NIST MS/MS Library contains more spectra acquired from <strong>(M+H)⁺</strong> precursors.</p><p>The presentation notes that NIST does not intentionally add ammonium when acquiring reference spectra. When an analyst observes a loss of <strong>17 Da</strong>, corresponding to NH₃, it can therefore be useful to recognize that the underlying fragmentation may effectively correspond to the protonated molecule.</p><p>For such cases, Little recommends replacing the precursor value used for searching with the corresponding <strong>(M+H)⁺</strong> value rather than relying solely on the precursor displayed in the experimental spectrum.</p><p>In the PEG example, doing so still returned two monodecyl ether candidates as the leading hits. Importantly, the presentation notes that the major MS/MS fragments generated from the ammonium and protonated precursor forms were essentially the same, supporting comparison with the protonated reference spectra.</p><h4><strong>Automating hybrid searches across a chromatogram</strong></h4><p>Manual inspection is valuable when investigating a small number of important unknowns, but chromatographic datasets may contain hundreds of components. NIST26 therefore also supports automated hybrid searching within the Chromatogram workflow.</p><p>The analyst selects the input file, enables <strong>Hybrid Search</strong>, and can choose to run the process in the background. Because hybrid searching performs substantially more processing than a standard search, the presentation notes that it can require significantly more time. NIST26 displays the background-task status and alerts the user when processing is complete.</p><p>The resulting components can again be filtered to focus on unidentified compounds and sorted according to abundance. In the example shown, the automated search returned the same PEG-related candidate found during the manual investigation, demonstrating consistency between the two approaches.</p><p>Automated hybrid searching can therefore act as an efficient first-pass screening tool, while selected results can subsequently be transferred to the Library Search window for closer examination of candidate structures and fragmentation.</p><h4><strong>From library matching to structural investigation</strong></h4><p>Hybrid searching does not eliminate the need for expert interpretation. Instead, it expands the information available when an exact reference spectrum is missing.</p><p>By combining spectral similarity with precursor-mass differences, plausible dForm values, fragmentation interpretation, and structural modification, NIST26 provides a workflow for moving from an unidentified chromatographic feature toward a chemically meaningful candidate.</p><p>The presentation demonstrates that the strongest workflow is often a combination of automation and manual interpretation: automated searching identifies promising relationships across large datasets, while targeted manual analysis helps determine whether those relationships make chemical sense. In this way, hybrid searching extends the practical value of spectral libraries beyond the compounds they contain directly and makes them more useful for the investigation of previously uncharacterized analytes.</p>

Manual and Automated Hybrid Searches in NIST26

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<h4><strong>21 CFR Part 11-compliant software for quantitative LC-MS/MS data acquisition and management</strong></h4><p><strong>Thermo Scientific™ LCQUAN™ quantitative software is a robust, regulatory-compliant data system tailored for bioanalytical laboratories conducting LC-MS/MS assays. Developed in close collaboration with pharmaceutical industry experts, LCQUAN provides all the tools needed to acquire, process, review, and securely manage quantitative data across global drug development workflows.</strong></p><h3><strong>Key Features</strong></h3><h4><strong>Regulatory Compliance</strong></h4><ul><li>Fully compliant with FDA 21 CFR Part 11 requirements for electronic records and signatures</li><li>Enables secure submission of electronic documents to regulatory agencies, including the FDA</li></ul><h4><strong>Comprehensive Workflow</strong></h4><ul><li>Guides users step-by-step through acquisition, method development, data review, processing, reporting, and export</li><li>Supports import of sequence information from external systems</li><li>Streamlines interaction with Thermo Scientific™ Watson LIMS™ for GLP-compliant bioanalytical studies</li></ul><h4><strong>Secure Data Management</strong></h4><ul><li>Enables data processing on networked systems, including secure remote disks</li><li>Centralized, workbook-style data storage for easy archiving and retrieval</li><li>Multi-level user privileges—from full system access to read-only modes</li></ul><h4><strong>Seamless LIMS Integration</strong></h4><ul><li>Bi-directional communication with Watson LIMS facilitates study tracking, chromatogram review, auditing, and compliance</li><li>Optimized for regulated pharmaceutical workflows from discovery through clinical trials</li></ul><h4><strong>Proven Platform</strong></h4><ul><li>Part of an integrated Thermo Scientific LC-MS/MS solution suite, including TSQ Series mass spectrometers and FAIMS interface technology</li><li>Ensures high sensitivity, robustness, and reproducibility for regulated bioanalytical assays</li></ul>

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