<p><strong>In this episode of ‪ChromatographyTalk‬, ‪Organomation‬ General Manager David Oliva sits down with Michelle Taylor, Editor-in-Chief of LabCompare, to go behind the scenes of their groundbreaking two-part documentary series on PFAS (per- and polyfluoroalkyl substances).</strong></p><p>The conversation kicks off with a startling revelation: many of the world’s leading PFAS experts have completely stopped eating seafood due to high contamination levels discovered during testing. From there, we dive deep into the technical and regulatory challenges facing today's analytical laboratories.</p><h4><strong>In this episode, we discuss:</strong></h4><ul><li><strong>The Laboratory Throughput Crisis:</strong> Why labs are currently "overwhelmed with samples" and how tiered testing—using single quad instruments for screening before moving to triple quads—is helping to manage capacity without sacrificing sensitivity.</li><li><strong>The Battle Against Background Contamination:</strong> Why PTFE-free (PFAS-free) laboratory equipment is no longer optional when trying to detect "forever chemicals" at the parts-per-trillion and parts-per-quadrillion levels.</li><li><strong>Complex Matrices (Seafood &amp; Packaging): </strong>The technical hurdles of analyzing high-lipid samples like fish and the rising demand for migration testing as states like Rhode Island begin to phase out PFAS in food packaging.</li><li><strong>Global Regulatory Shifts:</strong> A look at the "dual compliance model" required for labs supporting international exporters, especially with the European Union’s stricter enforcement compared to the U.S. monitoring approach.</li><li><strong>The "Grand Challenge" of Unknowns: </strong>How EPA Method 1621 (Total Organic Fluorine) is helping labs close the mass balance gap and why the next generation of bench chemists must embrace *AI and data science* to manage the massive datasets generated by high-resolution mass spectrometry.</li><li><strong>PFAS Destruction vs. Remediation:</strong> &nbsp;The promising (and problematic) methods for breaking the carbon-fluorine bond, and why incineration may inadvertently be spreading shorter-chain PFAS into the air.</li></ul><p>Whether you are a lab manager looking to future-proof your workflow or a chemist navigating the ever-evolving landscape of EPA Method 1633, this episode provides essential insights into the most pressing environmental crisis of our time.</p><h3><strong>Video Transcription</strong></h3><h4><strong>Michelle Taylor: PFAS Testing Is Becoming a Much Bigger Analytical Challenge</strong></h4><p><strong>PFAS analysis has rapidly evolved from a specialized environmental testing problem into a much broader challenge involving drinking water, food, packaging, laboratory contamination, international regulation, data analysis, and even destruction technologies. In an interview with Michelle Taylor, Editor-in-Chief of Labcompare, the discussion explored what laboratories are learning from the latest PFAS research—and why the analytical demands are likely to continue growing.</strong></p><p>Taylor leads editorial content for <strong>Labcompare</strong>, an online resource covering analytical laboratory instrumentation, products, and scientific developments. Among the projects she considers particularly important are two long-form documentaries produced by Labcompare examining per- and polyfluoroalkyl substances (PFAS), first through drinking water and subsequently through food.</p><p>The documentaries brought together subject-matter experts working across PFAS analysis and exposed some of the practical realities laboratories now face: rapidly changing regulations, extremely low detection limits, complex matrices, contamination risks, and sample volumes that can overwhelm laboratory capacity.</p><h4><strong>From drinking water to seafood</strong></h4><p>One of the most memorable findings for Taylor came during production of the second documentary, which focused on PFAS in food.</p><p>Several experts interviewed for the project told her they had stopped eating seafood, in some cases many years earlier, because of concerns surrounding contamination. For Taylor, the consistency and immediacy of those responses illustrated how closely analytical research can intersect with everyday decisions.</p><p>Seafood also demonstrates why PFAS testing can become analytically difficult.</p><p>Fish and other high-lipid samples require effective extraction to release the analytes, followed by rigorous cleanup to remove fats. According to the experts Taylor interviewed, the cleanup step is particularly critical because residual lipids can damage LC columns and create severe matrix interferences.</p><p>Laboratories are therefore using approaches such as enhanced matrix removal and carbon- or silica-based sorbents to reduce the lipid content of extracts before instrumental analysis. The goal is not simply obtaining sufficient recovery, but producing an extract clean enough to maintain analytical performance and laboratory throughput.</p><h4><strong>How laboratories are handling the PFAS sample burden</strong></h4><p>The analytical sensitivity now required for PFAS testing presents another challenge: laboratories may need to measure compounds at <strong>parts-per-trillion levels</strong> while processing growing numbers of samples.</p><p>Automation has therefore become increasingly important, particularly during sample preparation, where repetitive manual procedures can otherwise create a major bottleneck.</p><p>Taylor also described a <strong>tiered analytical strategy</strong> being used by some laboratories. A less demanding measurement can first be used for screening, while samples generating a positive result are subsequently transferred to a more sensitive platform, such as triple-quadrupole mass spectrometry, for confirmation and quantitation.</p><p>This type of workflow can help laboratories concentrate their highest-performance instrumentation on the samples that actually require it rather than applying the most intensive analysis to every incoming sample.</p><p>The broader principle is likely to become increasingly important as PFAS testing expands: laboratories must find ways to increase throughput without sacrificing the sensitivity demanded by regulatory methods.</p><h4><strong>When the laboratory itself becomes a source of PFAS</strong></h4><p>At trace concentrations, contamination introduced during sample preparation or measurement can become comparable to the concentration being determined.</p><p>This makes the materials used throughout the analytical workflow particularly important.</p><p>Taylor emphasized that PFAS laboratories must maintain continuous awareness of potential contamination from <strong>solvents, water, tubing, containers, and other laboratory components</strong>. Equipment containing fluoropolymers such as PTFE may be problematic in certain PFAS workflows because background contamination can contribute to false positives or elevated blanks.</p><p>As detection limits move lower, dedicated PFAS-compatible or fluoropolymer-free laboratory equipment becomes increasingly valuable.</p><p>Taylor described manufacturers offering clearly identified PFAS-free configurations as an important response to this problem. Rather than forcing laboratories to investigate the material composition of each component individually, dedicated configurations can simplify method implementation and reduce uncertainty about potential background sources.</p><p>For laboratories already dealing with demanding workflows and large sample loads, eliminating potential contamination before it occurs can save considerable troubleshooting time.</p><h4><strong>Food packaging could drive the next major wave of testing</strong></h4><p>PFAS concerns are not limited to the food itself.</p><p>The interview also examined <strong>food-contact materials</strong>, including takeout containers and other packaging from which PFAS may migrate into food. State-level restrictions in the United States are already beginning to affect the materials manufacturers can use.</p><p>For contract laboratories, this creates the possibility of another significant increase in demand for compliance and migration testing.</p><p>Taylor’s recommendation is straightforward: laboratories should follow proposed regulations before they become final.</p><p>Waiting until a new requirement takes effect can leave a laboratory simultaneously trying to acquire instrumentation, establish methods, train staff, and respond to customer demand. Monitoring regulatory agencies, scientific meetings, and industry discussions earlier gives laboratories time to prepare analytical capabilities before the testing requirement becomes urgent.</p><p>She expects PFAS restrictions in food packaging to continue developing first through a patchwork of individual state regulations. Once a sufficient number of states adopt restrictions, however, the economics may increasingly encourage suppliers to move toward PFAS-free materials regardless of whether every jurisdiction requires them.</p><p>A national standard could eventually follow that transition.</p><h4><strong>One sample, two regulatory environments</strong></h4><p>International food exporters face another complication: <strong>PFAS requirements are not necessarily the same between the United States and European Union</strong>.</p><p>Taylor noted that laboratories serving both markets may effectively need to operate under a dual-compliance model.</p><p>In the interview, she highlighted EU requirements targeting specific PFAS—including <strong>PFOS, PFOA, PFNA, and PFHxS</strong>—at very low concentrations in certain foods, while the U.S. approach has historically involved a different combination of monitoring programs, evolving compound lists, and import-related requirements.</p><p>For laboratories supporting international customers, this means more than simply selecting a different reporting limit.</p><p>Different markets may require different target lists, methods, documentation, auditing, and compliance procedures. Laboratories therefore need analytical platforms capable of ultratrace measurements while also maintaining the operational flexibility to support multiple regulatory frameworks.</p><p>That additional complexity also carries a practical cost: performing different protocols for different jurisdictions means more staff time, additional workflow management, and potentially greater instrument demand.</p><h4><strong>Total fluorine screening can help laboratories decide what to analyze next</strong></h4><p>Targeted LC-MS/MS methods are highly sensitive, but they only measure compounds included in the analytical panel.</p><p>This creates an important question: <strong>what about fluorinated substances that are present but are not included in the targeted method?</strong></p><p>The interview discussed <strong>EPA Method 1621</strong>, which uses a broader fluorine-based screening approach. Taylor described this type of measurement as useful for helping laboratories assess the gap between compounds captured by targeted LC-MS/MS methods and the broader amount of organofluorine present in a sample.</p><p>Such screening can also become part of a tiered workflow.</p><p>For applications such as food packaging, laboratories could initially use a broader fluorine measurement to determine whether a sample warrants further investigation. Positive or suspicious samples could then move to more selective and sensitive targeted analysis for identification and quantitation.</p><p>Non-targeted high-resolution mass spectrometry can add another layer by revealing compounds outside conventional target lists.</p><p>Together, these approaches create a funnel from broad screening toward increasingly detailed characterization rather than attempting the most comprehensive analysis on every sample from the outset.</p><h4><strong>PFAS analysis is becoming a data problem too</strong></h4><p>High-resolution mass spectrometry can generate enormous datasets containing signals from large numbers of known and unknown compounds.</p><p>As a result, Taylor believes the role of the analytical chemist is changing.</p><p>Strong laboratory skills remain essential, but scientists increasingly need <strong>data literacy</strong> as well. Understanding complex datasets, working with advanced software, and interacting effectively with artificial intelligence and machine-learning tools are becoming important parts of modern analytical work.</p><p>Taylor does not see this change primarily as replacing scientific expertise.</p><p>Instead, she compares it with earlier laboratory automation: repetitive or technically demanding tasks can increasingly be handled by software, allowing scientists to spend more time interpreting results and making decisions.</p><p>AI may also make sophisticated analytical information more accessible. A less experienced mass spectrometry user could potentially receive explanations of complex data through software capable of presenting results in natural language, reducing dependence on a single specialist being immediately available.</p><p>There is another potential advantage beyond speed.</p><p>Machine-learning systems can recognize patterns across large datasets that may be difficult or impossible for an individual scientist to detect manually. As analytical datasets become larger and multidimensional, that pattern-recognition capability could become increasingly valuable.</p><h4><strong>Finding PFAS is only the first half of the problem</strong></h4><p>For years, much of the PFAS discussion has focused on answering two questions:</p><ul><li><strong>Are PFAS present, and how much is there?</strong></li></ul><p>The next challenge is considerably harder: <strong>how do we actually remove or destroy them?</strong></p><p>Taylor described this as an expanding research field that will increasingly involve analytical laboratories.</p><p>The strength of the carbon-fluorine bond makes PFAS destruction difficult. Some treatment approaches seek to break this bond and achieve complete defluorination, but incomplete destruction can create another analytical problem.</p><p>For example, thermal treatment may transform longer-chain PFAS into shorter-chain fluorinated compounds rather than eliminating them completely. Those products may then enter another environmental compartment, including atmospheric emissions.</p><p>Consequently, laboratories studying PFAS destruction must do more than measure disappearance of the original compound. They also need to determine whether <strong>fluorinated transformation products or other byproducts remain</strong>.</p><p>Analytical chemistry therefore has two roles: monitoring PFAS contamination and demonstrating whether remediation technologies truly destroy the substances they are intended to remove.</p><h4><strong>The PFAS problem is expanding beyond water and food</strong></h4><p>The first two Labcompare documentaries focused primarily on <strong>water and food</strong>, two matrices already receiving substantial regulatory and public attention.</p><p>But Taylor does not expect the story to end there.</p><p>If Labcompare produces another PFAS documentary, she sees <strong>PFAS in air</strong> as a likely subject. Discussions with experts during earlier filming repeatedly raised atmospheric contamination, including both direct environmental occurrence and emissions potentially associated with treatment or destruction processes.</p><p>The progression illustrates how quickly the PFAS field is expanding.</p><p>Drinking water regulation accelerated analytical development. Food testing introduced more difficult matrices and new exposure pathways. Packaging is creating another compliance challenge. Environmental remediation raises questions about destruction products. Atmospheric monitoring could become another significant frontier.</p><p>For laboratories already working with chromatography and mass spectrometry, Taylor’s message is essentially to be prepared—even organizations that do not currently consider themselves “PFAS laboratories” may eventually become involved.</p><h4><strong>An analytical field that is still changing rapidly</strong></h4><p>Perhaps the strongest theme running through the interview is that PFAS analysis has no fixed endpoint yet.</p><p>Methods continue to evolve. Regulations change. Target compound lists expand. Instrument sensitivity improves. Laboratories discover new sources of background contamination, while researchers identify additional exposure pathways and investigate new destruction technologies.</p><p>Taylor compares the situation to earlier periods of rapid analytical development, such as the evolution of forensic DNA analysis: each technological advance reveals more information, which in turn creates new questions and new analytical requirements.</p><p>That makes preparation particularly important.</p><p>Laboratories cannot predict every future regulation, but they can follow proposed requirements, develop flexible workflows, invest in contamination control and data capabilities, and understand how their existing chromatography and mass spectrometry expertise could be applied to emerging PFAS challenges.</p><p>The analytical problem is no longer simply detecting a group of “forever chemicals.”</p><p>It is becoming a much larger question of <strong>how we identify them, quantify them, prevent contamination during analysis, understand their movement through food and the environment, comply with evolving regulations, and ultimately prove that they have actually been destroyed.</strong></p><blockquote><p><strong>This text has been automatically transcribed from a video presentation using AI technology. It may contain inaccuracies and is not guaranteed to be 100% correct.</strong></p></blockquote><blockquote><h4><strong>Concentrating on Chromatography Podcast</strong></h4><p>Dive into the frontiers of chromatography, mass spectrometry, and sample preparation with host David Oliva. Each episode features candid conversations with leading researchers, industry innovators, and passionate scientists who are shaping the future of analytical chemistry. From decoding PFAS detection challenges to exploring the latest in AI-assisted liquid chromatography, this show uncovers practical workflows, sustainability breakthroughs, and the real-world impact of separation science. Whether you’re a chromatographer, lab professional, or researcher you'll discover inspiring content!</p><p>You can find <strong>Concentrating on Chromatography Podcast </strong>in podcast apps:</p><ul><li><a target="_blank" rel="noopener noreferrer" href="https://open.spotify.com/show/1wZg67rCjoGju4yhqxI3tL"><strong>Spotify</strong></a></li><li><a target="_blank" rel="noopener noreferrer" href="https://podcasts.apple.com/tz/podcast/concentrating-on-chromatography/id1788429185"><strong>Apple podcast</strong></a></li><li><a target="_blank" rel="noopener noreferrer" href="https://podscan.fm/podcasts/concentrating-on-chromatography"><strong>podscan</strong></a></li></ul><p>and on <a target="_blank" rel="noopener noreferrer" href="https://www.youtube.com/@ChromatographyTalk/videos"><strong>YouTube channel</strong></a></p></blockquote>

PFAS in Water, Food & Packaging: Michelle Taylor on the "Forever Chemicals" Documentary Series

<p><strong>In the week of September 7, the following webinars await you in the field of liquid phase and especially HPLC and LC/MS.</strong></p><blockquote><h4><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/webinars"><strong>👉 DETAILS AND REGISTRATION IN THE WEBINARS SECTION</strong></a></h4><p><strong>👉 Search and filter in the largest global database</strong> with over <strong>6 000 GC, LC, MS and spectroscopy webinars</strong>.</p></blockquote><h5><strong>1. Thermo Fisher Scientific: Spatial Proteomics for Translational Research</strong></h5><ul><li>Tu, 8.9.2026 07:00 CEST</li><li><a target="_blank" rel="noopener noreferrer" href="https://labrulez.com/en-us/all/webinar/6456">Registration</a></li></ul><p>Learn how Thermo Fisher's EVOS S1000 system and Aluora kits reduce sample costs for tumor imaging and support spatial proteomics workflows in translational research.</p><h5><strong>2. Waters Corporation: Streamlining Endotoxin Testing: Automated Sample Preparation and Audit-Ready Workflows for QC Laboratories</strong></h5><ul><li>Tu, 8.9.2026 16:00 CEST</li><li><a target="_blank" rel="noopener noreferrer" href="https://labrulez.com/en-us/all/webinar/6461">Registration</a></li></ul><p>Learn how combining the Waters Andrew+ Robot and bioMérieux ENDOZYME® II GO automates endotoxin sample preparation and supports efficient, audit-ready QC workflows.</p><h5><strong>3. Thermo Fisher Scientific: Advantages of microbore column use in ion chromatography</strong></h5><ul><li>We, 9.9.2026 16:00 CEST</li><li><a target="_blank" rel="noopener noreferrer" href="https://labrulez.com/en-us/all/webinar/6480">Registration</a></li></ul><p>Discover how microbore columns can make ion chromatography greener and more cost-effective by reducing eluent consumption and extending consumable lifetime.</p><h5><strong>4. New Food magazine: Measuring what matters: water quality analysis with UV-Visible spectrophotometry</strong></h5><ul><li>We, 9.9.2026 16:00 CEST</li><li><a target="_blank" rel="noopener noreferrer" href="https://labrulez.com/en-us/all/webinar/6392">Registration</a></li></ul><p>Explore how UV-Visible spectrophotometry supports reliable water quality analysis across a range of laboratory and environmental applications.</p><h5><strong>5. Agilent Technologies: From Complexity to Clarity: A User-Friendly Peptide-Mapping-Based Multi-Attribute Method Workflow to Monitor Critical Quality Attributes for Quality Control</strong></h5><ul><li>We, 9.9.2026 18:00 CEST</li><li><a target="_blank" rel="noopener noreferrer" href="https://labrulez.com/en-us/all/webinar/6493">Registration</a></li></ul><p>Learn how a user-friendly peptide-mapping-based multi-attribute method (MAM) workflow simplifies critical quality attribute monitoring and supports routine biopharmaceutical QC.</p><h5><strong>6. US HUPO: Pride, Prejudice, and Plasma - Lessons from History for Modern Proteomics</strong></h5><ul><li>We, 9.9.2026 19:00 CEST</li><li><a target="_blank" rel="noopener noreferrer" href="https://labrulez.com/en-us/all/webinar/6482">Registration</a></li></ul><p>Explore how lessons from the history of plasma research can inform modern proteomics, with perspectives on past assumptions, evolving technologies, and future directions.</p><h5><strong>7. Agilent Technologies: Nitrosamine Testing: What Makes the Difference?</strong></h5><ul><li>We, 9.9.2026 19:00 CEST</li><li><a target="_blank" rel="noopener noreferrer" href="https://labrulez.com/en-us/all/webinar/6462">Registration</a></li></ul><p>Learn how triple quadrupole LC/MS and appropriate column selection enable sensitive nitrosamine and NDSRI testing in pharmaceuticals at ultra-trace levels.</p><h5><strong>8. Waters Corporation: GLP-1 Analogs: Enhancing Impurity Profiling with LC-UV/MS Workflows</strong></h5><ul><li>Th, 10.9.2026 17:00 CEST</li><li><a target="_blank" rel="noopener noreferrer" href="https://labrulez.com/en-us/all/webinar/6467">Registration</a></li></ul><p>Learn how LC-UV/MS and HRMS workflows support GLP-1 therapeutic impurity profiling, including identification of sequence variants and degradation pathways.</p><h5><strong>9. Technology Networks: Tackling Bispecific Antibody Purification: A Polishing Case Study</strong></h5><ul><li>Th, 10.9.2026 17:00 CEST</li><li><a target="_blank" rel="noopener noreferrer" href="https://labrulez.com/en-us/all/webinar/6468">Registration</a></li></ul><p>Explore resin screening strategies for bispecific antibody polishing to remove product-related impurities and support efficient process scale-up.</p><h5><strong>10. KNAUER: Autonomous Impinging Jets Mixing for LNP Process Development</strong></h5><ul><li>Th, 10.9.2026 17:00 CEST</li><li><a target="_blank" rel="noopener noreferrer" href="https://labrulez.com/en-us/all/webinar/6464">Registration</a></li></ul><p>Learn how automated impinging jets mixing, inline analytics, and closed-loop optimization can accelerate LNP process development for RNA delivery research.</p><h5><strong>11. SciY/Mestrelab Research: Advancing Lean Chemometrics: Iterative Optimization Technology as a Process Analytical Technology Tool for Reducing Calibration Burden</strong></h5><ul><li>Th, 10.9.2026 17:00 CEST</li><li><a target="_blank" rel="noopener noreferrer" href="https://labrulez.com/en-us/all/webinar/6428">Registration</a></li></ul><p>Discover how Iterative Optimization Technology and lean chemometrics can accelerate PAT deployment while reducing calibration burden in analytical workflows.</p><h5><strong>12. Technology Networks: Improving mAb Purification Efficiency With Hydrophobic Interaction Chromatography</strong></h5><ul><li>Th, 10.9.2026 17:00 CEST</li><li><a target="_blank" rel="noopener noreferrer" href="https://labrulez.com/en-us/all/webinar/6377">Registration</a></li></ul><p>Learn how flow-through hydrophobic interaction chromatography can improve monoclonal antibody purification by replacing traditional CEX polishing, increasing loading capacity, and supporting process scale-up.</p><h5><strong>13. SCIEX: LC-MS/MS Analysis of Nitrosamines using novus V55</strong></h5><ul><li>Fr, 11.9.2026 15:00 CEST</li><li><a target="_blank" rel="noopener noreferrer" href="https://labrulez.com/en-us/all/webinar/6485">Registration</a></li></ul><p>Discover sensitive LC-MS/MS workflows for ultra-trace nitrosamine analysis using the SCIEX novus V55, including sample preparation, MRM quantitation, validation, and regulatory compliance.</p><h5><strong>14. SelectScience: GLP-1 &amp; GIP under the lens: HRMS strategies for synthetic peptide profiling</strong></h5><ul><li>Fr, 11.9.2026 16:00 CEST</li><li><a target="_blank" rel="noopener noreferrer" href="https://labrulez.com/en-us/all/webinar/6484">Registration</a></li></ul><p>Discover how HRMS workflows support confident sequence confirmation, impurity profiling, and degradation analysis of synthetic peptides such as semaglutide and tirzepatide.</p>

Webinars LabRulezLCMS Week 37/2026

Coupling micro-flow liquid chromatography with Q-Orbitrap high-resolution mass spectrometry for greener, comprehensive pesticide residue analysis in fruits and vegetables

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Organomation, founded in 1959, designs and manufactures high-quality nitrogen evaporators and extraction systems. Known for innovation and durability, their lab instruments are used globally for efficient sample preparation with strong customer support.

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Thermo Scientific mzCloud Mass Spectral Library

mzCloud is a high-resolution, accurate-mass MSⁿ spectral library that helps identify unknown compounds when no reference standards are available, especially in complex studies.

<div colctrl-id="1-1"><div><div container-id="cq-colctrl-lt8" comp-id="B1"><div><h3><strong>Confident identification for unknown small molecules</strong></h3></div></div><div container-id="cq-colctrl-lt8" comp-id="B2"><div><p><strong>Mass spectral libraries and databases may be required to identify unknown compounds when reference standards are not available. This is particularly true for studies in areas such as metabolomics, forensic toxicology, food &amp; beverage, environmental emerging contaminants or extractables &amp; leachables.</strong></p></div></div></div></div><div><p>In these situations, a mass spectral library, particularly a high-resolution and accurate-mass MS<sup>n</sup> fragmentation library, such as the mzCloud mass spectral library, can provide the information required to confidently identify unknown compounds.</p><h3><strong>Key benefits</strong></h3><h5><strong>Confidence for unknown identification</strong></h5><p>Comprehensive curation of all library content with extensive, fully annotated and searchable fragmentation spectra to provide confidence in your results.</p><h5><strong>Know more unknowns&nbsp;&nbsp;&nbsp;&nbsp;</strong></h5><p>Identify unknowns with automated deconvolution and library searching against extensive fragmentation spectra covering a wide chemical space, including small molecule applications.</p><h5><strong>From spectra to structure&nbsp;&nbsp;</strong></h5><p>With solutions to cover infusion or LC-MS, nominal or high-resolution data, you can be sure that your MS<sup>n</sup> spectra will provide you with actionable results, even when there is no spectral library match.</p><h5><strong>Flexibility for research and routine applications</strong></h5><p>Search for free online at <a target="_blank" rel="noopener noreferrer" href="http://www.mzcloud.org/" aria-label="mzCloud.org - open in a new tab" data-uw-rm-ext-link="" uw-rm-external-link-id="http://www.mzcloud.org/$mzcloud.org"><span style="white-space:nowrap;">mzCloud.org</span></a>, or directly access through the Thermo Scientific Compound Discoverer and Mass Frontier software packages. Not online? mzVault provides you with the ability to perform offline spectral library searching.</p><figure class="image"><img style="aspect-ratio:1398/1002;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Scientific_mz_Cloud_Mass_Spectral_Library_ecc79fe9bf.jpg" alt="Thermo Scientific mzCloud Mass Spectral Library: mzCloud is easily and freely accessed online. Anyone can search, review, and use its extensive information. Note that the numbers above were correct at time of publication. For the most up to date numbers visit mzCloud.org." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Scientific_mz_Cloud_Mass_Spectral_Library_ecc79fe9bf.jpg 218w," sizes="100vw" width="1398" height="1002"></figure><h3><strong>What is in the mzCloud mass spectral library?</strong></h3><div style="height:auto;" id="whatismzcloud"><div><div><div><div><p>mzCloud is an extensively curated, high-quality mass spectral fragmentation library that contains significant amounts of spectra and metadata for each entry. Each entry also includes exhaustive high-resolution <a target="_blank" rel="noopener noreferrer" href="https://www.thermofisher.com/cz/en/home/industrial/mass-spectrometry/liquid-chromatography-mass-spectrometry-lc-ms/lc-ms-software/mass-spectral-libraries/mzcloud-mass-spectral-library.html?open=multi-stage-fragmentation#multi-stage-fragmentation">MS/MS and multi-stage MS<sup>n</sup> spectra</a>, which have been acquired at various collision energies and using different fragmentation techniques.</p><p><strong>Each raw mass spectrum</strong> has been filtered to remove noise, recalibrated to ensure absolute mass accuracy, fully annotated and <a target="_blank" rel="noopener noreferrer" href="https://www.thermofisher.com/cz/en/home/industrial/mass-spectrometry/liquid-chromatography-mass-spectrometry-lc-ms/lc-ms-software/mass-spectral-libraries/mzcloud-mass-spectral-library.html?open=content-curation#content-curation">curated</a> to ensure quality and consistency.</p><p>Finally, the contents of the library are <strong>updated weekly</strong> to provide coverage of a wide chemical space, ensuring relevance to all small-molecule application areas.</p></div><div><figure class="image"><img style="aspect-ratio:740/410;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Scientific_mz_Cloud_Mass_Spectral_Library_2_77a6795676.jpg" alt="Thermo Scientific mzCloud Mass Spectral Library: Example of the Mass Frontier software utilizing the contents of mzCloud to identify an unknown compound through a sub-structural search; the experimental fragmentation spectrum (top left) is searched against the mzCloud mass spectral database, with corresponding spectral hits shown in a given spectral tree (top, middle), with supporting spectral information (bottom left) and the identified precursor structure from the matched fragmentation spectra (bottom right), and the library compound structure from which the fragment originated (top right)." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Scientific_mz_Cloud_Mass_Spectral_Library_2_77a6795676.jpg 245w," sizes="100vw" width="740" height="410"></figure></div><div><p>Distinguishing among types of databases is important, as the contents and quality of the contents typically differs significantly and may have an impact upon the reliability of the data and the confidence in any results obtained.</p><ul><li><strong>Chemical database</strong>: A collection of chemical information with, at minimum, a name and a formula. It may also include structures, elemental composition, retention time information, and additional biological or chemical metadata.</li><li><strong>Accurate-mass (AM) database</strong>: An AM database contains accurate mass formulas.</li><li><strong>Accurate-mass retention-time (AMRT) database</strong>: An AMRT database contains accurate mass and retention time(s) for specific analytical methods.</li><li><strong>Library</strong>: A library is a database (AM or AMRT) that, in addition to the above, also contains reference mass spectral data, MS/MS, and/or MS<sup>n</sup> data on compounds.</li></ul><h3><strong>Multi-stage fragmentation in the mzCloud mass spectral library</strong></h3><div style="height:auto;" id="multistagefragmentation"><div><div><div><div><figure class="image"><img style="aspect-ratio:740/420;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Scientific_mz_Cloud_Mass_Spectral_Library_3_792a9d9a59.jpg" alt="Thermo Scientific mzCloud Mass Spectral Library: A schematic representation of a spectral tree within mzCloud. The MS spectra are acquired for a given compound in multiple polarities (ESI +/-), and for a range of adducts. Each precursor is exhaustively fragmented using different fragmentation techniques (CID, HCD) and at multiple collision energies to produce collections of fragmentation spectra at each fragmentation level (MS2, MS3, MS4 etc.), generating a comprehensive spectral tree of information for each library entry." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Scientific_mz_Cloud_Mass_Spectral_Library_3_792a9d9a59.jpg 245w," sizes="100vw" width="740" height="420"></figure><p>mzCloud is an<strong> all-encompassing mass spectral library </strong>with content based on a wide chemical space (therefore covering all small-molecule application areas), and acquiring high-resolution and accurate-mass data at various collision energies, for multiple adducts, using CID and HCD. Approximately 10–20 collision energies are included for every precursor ion; this multi-stage, multidimensional MS<sup>n</sup> spectral data are arranged into spectral trees, which are both extensive and comprehensive, typically containing many hundreds to thousands of spectra for each compound, with many exceeding MS<sup>4</sup> fragmentation steps.</p><p>The extensive data for each library entry is critical for accurate compound identifications, matching experimentally obtained data to that of the library contents, with fit confidence and data visualization <strong>provided in the</strong><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1759"><strong> Compound Discoverer</strong></a><strong> and </strong><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1757"><strong>Mass Frontier</strong></a><strong> data analysis software.</strong> Additional tools in Compound Discoverer and Mass Frontier software, including <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1762"><strong>mzLogic</strong></a>, use the extensive fragmentation information to confidently identify unknowns that cannot be identified based upon the spectral library compound entries alone.</p><h3><strong>Content curation in the mzCloud mass spectral library</strong></h3><div style="height:auto;" id="contentcuration"><div><div><div><div><figure class="image"><img style="aspect-ratio:740/342;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Scientific_mz_Cloud_Mass_Spectral_Library_4_c7064c2ca2.jpg" alt="Thermo Scientific mzCloud Mass Spectral Library: An example of the mass spectral content curation tool available within the Mass Frontier software. It contains all the functionality used to manually curate the content contained within mzCloud. The power of mzCloud lies in both the extent and high quality of its content, which helps make confident compound identifications." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Scientific_mz_Cloud_Mass_Spectral_Library_4_c7064c2ca2.jpg 245w," sizes="100vw" width="740" height="342"></figure><p>Despite the fact that <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products?category=5&amp;manufacturerItems=3&amp;search=orbitrap"><strong>Thermo Scientific Orbitrap-based mass analyzers</strong></a> routinely deliver sub 3-ppm mass errors, there is a small amount of inaccuracy in any experimental data used to search against a library; these errors would be compounded if the library itself also contained data with mass errors. The compounded errors would mean that any identifications could be harder to make or have lower confidence due to match scores being higher.</p><p>Curating the content within mzCloud guards against error and variability in the reference spectra against which data is compared. <strong>The process of curation involves:</strong></p><ul><li>Averaging multiple, individually acquired spectra</li><li>The removal of mass spectral noise</li><li>Recalibration of the mass spectra based upon the predicted formulas for the fragment ion elemental compositions, based upon the known elemental composition and structure of the precursor ion</li><li>Annotation of all fragment ions with the fragment structure</li><li>Addition of large amounts of metadata, including the source of the data and all original raw data files</li></ul><p>This curation process is performed <strong>for every spectra</strong> - every collision energy, every fragmentation type, every MS<sup>n</sup> level and for each precursor ion. As such, the spectral data in mzCloud is of <strong>exceedingly high quality </strong>and offers significant advantages over crowd-sourced libraries due to the high levels of control.</p><figure class="image"><img style="aspect-ratio:740/350;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Scientific_mz_Cloud_Mass_Spectral_Library_5_0c3fdc4c6c.jpg" alt="Thermo Scientific mzCloud Mass Spectral Library: A recalibrated fragmentation spectrum showing no error on the highlighted peak at m/z 213.05462, along with all of the annotation that is provided for each spectra, at each collision energy, for each fragmentation type at each MSn level." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Scientific_mz_Cloud_Mass_Spectral_Library_5_0c3fdc4c6c.jpg 245w," sizes="100vw" width="740" height="350"></figure><div><div><div container-id="cq-colctrl-lt8" comp-id="B1"><div><h3><strong>How can I use the mzCloud mass spectral library?</strong></h3><p>Accelerate your small molecule unknown identification studies with <strong>mzCloud</strong>, <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1762"><strong>mzLogic</strong></a>, and the other data analysis and mass spectral prediction tools available in<strong> </strong><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1759"><strong>Compound Discoverer</strong></a> software and <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1757"><strong>Mass Frontier</strong></a><strong> </strong>software.</p><p><img style="aspect-ratio:860/261;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Scientific_mz_Cloud_Mass_Spectral_Library_7_a8cefb0028.jpg" alt="Thermo Scientific mzCloud Mass Spectral Library: Connectivity of mzCloud and mzVault to Mass Frontier." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Scientific_mz_Cloud_Mass_Spectral_Library_7_a8cefb0028.jpg 245w," sizes="100vw" width="860" height="261"></p><p>The content within mzCloud is accessible through Compound Discoverer and Mass Frontier software packages, provided you have an internet connection. No internet? No problem – <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1760"><strong>mzVault</strong></a>, provides you with the MS and MS/MS content of mzCloud in an offline format.</p><div style="height:auto;" id="accessmzcloud"><div><div><div><div colctrl-id="3-1"><div><div container-id="cq-colctrl-lt8" comp-id="B1"><div><p><img style="aspect-ratio:860/242;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Scientific_mz_Cloud_Mass_Spectral_Library_6_ae3c0a28e1.jpg" alt="Thermo Scientific mzCloud Mass Spectral Library: Connectivity of mzCloud and mzVault to Compound Discoverer." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Scientific_mz_Cloud_Mass_Spectral_Library_6_ae3c0a28e1.jpg 245w," sizes="100vw" width="860" height="242"></p><p>Due to security concerns or local firewalls, not everyone can connect processing PCs to the internet. With that in mind, the contents of mzCloud are combined into an offline version twice a year. The <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1760"><strong>mzVault</strong></a><strong> </strong>software application helps you access this information. In addition to accessing the offline version of mzCloud, the mzVault application can store and search your high-quality custom in-house (offline) MS/MS spectral libraries.</p></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div>

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