Per- and polyfluoroalkyl substances (PFAS) have become a major global concern due to their persistence, bioaccumulation, and potential health impacts. With thousands of known PFAS compounds, and new variants continuing to emerge, identifying and quantifying them across complex environmental and biological samples is an ongoing analytical challenge.<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Fisher_Scientific_From_Complexity_to_Clarity_Smarter_PFAS_Identification_Workflows_in_Compound_Discoverer_Software_2_8e83167891.jpg" alt="Thermo Fisher Scientific: From Complexity to Clarity: Smarter PFAS Identification Workflows in Compound Discoverer Software" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Fisher_Scientific_From_Complexity_to_Clarity_Smarter_PFAS_Identification_Workflows_in_Compound_Discoverer_Software_2_8e83167891.jpg 245w," sizes="100vw" width="1024" height="574"><h3>Why PFAS analysis matters</h3>PFAS are used in everything from firefighting foams to non-stick coatings, yet their chemical stability means they persist in the environment and accumulate in living organisms. Regulators and scientists around the world are racing to better understand their distribution, fate, and toxicity.But with tens of thousands of PFAS, many without available reference standards, traditional targeted analysis alone isn’t enough. Analysts increasingly rely on non-targeted analysis (NTA) workflows powered by high-resolution accurate-mass (HRAM) mass spectrometry and advanced software to uncover the full picture.<h3>Addressing the challenges of PFAS identification</h3>Successful non-targeted PFAS analysis requires overcoming several analytical hurdles:<ol><li>Acquiring high-quality MS¹ and MS² data with ultra-high mass resolution and accuracy.</li><li>Detecting low-abundance PFAS hidden within thousands of background compounds.</li><li>Leveraging comprehensive spectral libraries and databases for confident identification.</li><li>Applying data filtering and scoring tools to assign confidence levels to annotations.</li><li>Using visualization and statistical tools to interpret and compare complex datasets.</li></ol><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1759">Thermo Scientific Compound Discoverer 3.5 software </a>brings together all the components needed for robust PFAS identification—integrating <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products?category=22&amp;manufacturerItems=3">HRAM Orbitrap MS</a> data with an expanded suite of PFAS-specific libraries and databases.In a single workflow, users can:<ul><li>Detect and annotate compounds automatically from LC-MS data.</li><li>Determine possible elemental formulas using isotope pattern and accurate mass information.</li><li>Compare MS² spectra against <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1764">mzCloud</a>, NIST 2023, and in silico PFAS libraries.</li><li>Cross-reference annotations with the EPA PFAS Structure List and the NIST Suspect List of PFAS.</li><li>Use PFAS-specific fragment and neutral loss databases to strengthen identification confidence.</li></ul>With these resources combined, the software enables confident annotation of more than 40,000 PFAS compounds!<h3>New tools for confident, streamlined PFAS identification</h3>Compound Discoverer software introduces several new features designed to simplify and accelerate PFAS NTA workflows:<ul><li>Apply PFAS Scoring Node: Automatically calculates PFAS-specific parameters and a new PFAS Score—no R scripting required.</li><li>PFAS Plot: A visual tool that uses mass-defect metrics to highlight probable PFAS in complex datasets, following methods from Kaufman et al. (2022).</li><li>Expanded suite of libraries and databases: Combines mzCloud, NIST, in silico, PFAS fragment databases, and a new neutral loss database for greater confidence.</li><li>Advanced data visualization: Tools like Kendrick Mass Defect and Molecular Network plots reveal homologous PFAS series and related compound families.</li><li>Built-in statistical analysis tools: Compare PFAS composition between samples using Principal Component Analysis, Differential analysis and Hierarchical Cluster Analysis.</li></ul><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Fisher_Scientific_From_Complexity_to_Clarity_Smarter_PFAS_Identification_Workflows_in_Compound_Discoverer_Software_ed32c7f7c1.jpg" alt="Thermo Fisher Scientific From Complexity to Clarity Smarter PFAS Identification Workflows in Compound Discoverer Software" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Fisher_Scientific_From_Complexity_to_Clarity_Smarter_PFAS_Identification_Workflows_in_Compound_Discoverer_Software_ed32c7f7c1.jpg 245w," sizes="100vw" width="800" height="395"><h3>From complexity to clarity</h3>By uniting Orbitrap HRAM data with the most comprehensive PFAS libraries available, Compound Discoverer 3.5 software streamlines non-targeted PFAS analysis—helping laboratories move from data complexity to confident chemical clarity.<a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/webinar/5612">Watch the on-demand webinar</a> to see the full workflow in action and learn how Compound Discoverer software can enhance your PFAS analysis.<ul><li>Visit us on&nbsp;<a target="_blank" rel="noopener noreferrer" href="https://www.linkedin.com/showcase/72003132/admin/dashboard/">LinkedIn:</a>&nbsp;#PFAS #CompoundDiscoverer #SpectralLibraries</li></ul><blockquote><h5>Zoe Julian</h5>Zoe Julian is a Product Marketing Manager for Chromatography and Mass Spectrometry software at Thermo Fisher Scientific. With over 12 years' experience of working with chromatography and mass spectrometry techniques with a background in GC and GC-MS(/MS) organic environmental analysis, she has helped many laboratories and industries improve their workflows through a unique understanding of their challenges. Transitioning to a focus on Chromeleon CDS she has shown customers how software solutions can improve their productivity and support their day-to-day operations.</blockquote>

From Complexity to Clarity: Smarter PFAS Identification Workflows in Compound Discoverer Software

<h3><a target="_blank" rel="noopener noreferrer" href="https://www.isc2026.org/">ISC 2026</a></h3>The <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/companies/314">International Symposium on Chromatography (ISC)</a> represents the oldest conference series on separation science. ISC symposia have been organised since 1956 in each even year. ISC is one of the premier meetings series for discussion of all modes of chromatography and separation science with a broad coverage of techniques and applications.The major focus of the symposium will be on the impact of chromatography and separation science to meet the needs of the pharmaceutical, environmental, food and health industry, as well as science and medicine. The symposium programme will reflect these themes and highlight new challenges and emerging opportunities for the science and marketing of separation and detection systems and methods.As an integral part of the scientific programme of lectures and poster sessions, an international exhibition and vendor seminars on instrumentation and services for chromatography, separation science and mass spectrometry will be organised. ISC 2026 will provide the perfect forum for attendees from academia, industry and government research institutions for scientific exchange and networking.<h3>REGISTRATION</h3><blockquote>👉<a target="_blank" rel="noopener noreferrer" href="https://www.czech-in.org/cmPortalV15/Account/Login?ReturnUrl=%2FcmPortalV15%2FPortal%2FISC26%2Fnormal">Register HERE for the ISC 2026</a></blockquote><h3>AWARDS &amp; COMPETITIONS</h3><h4>Pavel Jandera Young Scientist Award</h4><h5>About Pavel Jandera</h5>Pavel Jandera was a world-leading analytical chemist who devoted his entire professional life to research in the field of high-performance liquid chromatography. During his scientific career, he worked at the Department of Analytical Chemistry at the University of Pardubice, Czech Republic. His greatest contribution to the field of liquid chromatography was the introduction of a comprehensive theory of liquid chromatography with programmed elution conditions. He was also involved in the research of gradient elution techniques in preparative chromatography, modeling retention and selectivity in various phase systems, preparing organic monolithic microcolumns, and, last but not least, in the development of theory and practical applications of two-dimensional liquid chromatography, primarily in the comprehensive form.<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/ISC_Pavel_Jandera_480x480_04fa52613f.jpg" alt="ISC: Pavel Jandera" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_ISC_Pavel_Jandera_480x480_04fa52613f.jpg 156w," sizes="100vw" width="480" height="480">More information can be found in the <a target="_blank" rel="noopener noreferrer" href="https://analyticalsciencejournals.onlinelibrary.wiley.com/doi/10.1002/jssc.202200618">review article</a>, where a detailed overview of Pavel Jandera’s contribution to the evolution of separation sciences is outlined.<h5>About the award</h5>The purpose of the award is to honor the memory of Pavel Jandera and his significant contributions to separation science, including his dedication to fostering the careers of young scientists. The award includes a monetary prize of 1,000 Euros, a glassware medal bearing the recipient’s name, and an invitation to speak at the next ISC conference. The award will be presented during the closing ceremony and is sponsored by the Faculty of Chemical Technology at the <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/companies/15">University of Pardubice</a>.The award has been established for future editions of the ISC Symposium.<h5>Eligibility</h5>All young scientists who give an oral presentation at the meeting, indicate their interest in applying for this award in the <a target="_blank" rel="noopener noreferrer" href="https://www.czech-in.org/cmPortalV15/Account/Login?ReturnUrl=%2FcmPortalV15%2FPortal%2FISC26%2Fnormal">registration form</a>, and are within 12 years of their PhD defense at the time of presentation are eligible. Justified career breaks are not counted in this period, e.g., parental leave.<h5>Selection Process</h5>The Award Jury evaluates eligible oral presentations, selecting a winner based on the overall quality and delivery of the presentation, as well as the scientific quality and relevance of the results.&nbsp;

Pavel Jandera Young Scientist Award at ISC 2026

<h4>1 - What is fitness for purpose?&nbsp;</h4>The test meets the necessary performance criteria for a clinical binary examination to ensure it is suitable for making accurate and reliable clinical decisions in the intended patient population. Among others, performance criteria include clinical sensitivity and clinical specificity.&nbsp;<h4>2 - How to assess clinical performance?&nbsp;</h4>Assessing the clinical performance of a binary examination, stating results as 'positive' or 'negative,' involves calculating the examination's Clinical Sensitivity and Clinical Specificity. From the physician's point of view, clinical performance is evaluated by using predictive values, i.e., how likely is it that a positive or negative result corresponds to the presence or absence of the condition, which is also influenced by the prevalence of the condition in the population being tested.&nbsp;<h4>3 - What is Clinical Sensitivity?&nbsp;</h4>Clinical sensitivity (SS), also known as the True Positive Rate, measures the proportion of true positives correctly identified by the test. Data from a group of subjects who have been confirmed to have the disease or condition through diagnosis or a gold standard test (D1 in Table 1) are needed to calculate clinical sensitivity.<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Eurachem_Table_1_2x2_Contingency_table_for_clinical_diagnosis_241735a171.jpg" alt="Eurachem: Table 1. 2x2 Contingency table for clinical diagnosis." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Eurachem_Table_1_2x2_Contingency_table_for_clinical_diagnosis_241735a171.jpg 245w," sizes="100vw" width="1401" height="461">The formula for clinical sensitivity is:&nbsp;SS = tp / (tp + fn), with:&nbsp;<ul><li>tp, True Positives are the cases where the test correctly identifies the presence of the disease.&nbsp;</li><li>fn, False Negatives are the cases where the test incorrectly identifies the absence of the disease when it is actually present.&nbsp;</li></ul>Table 1 represents the components of clinical sensitivity and specificity. Figure 1 illustrates an example of the overlapping of the number of components. The symbol "∩" represents the intersection of groups. For example, D1∩n denotes the set of negative results obtained for known positive cases, i.e., false negatives.<h4>4 - What is Clinical Specificity?&nbsp;</h4>Clinical Specificity (SP), also known as the True Negative Rate, measures the proportion of true negatives correctly identified by the test. Data from a group of subjects who have been confirmed not to have the disease or condition through a gold standard test (D0 in Table 1) are needed to calculate clinical specificity.The formula for clinical specificity is:&nbsp;SP = tn / (tn + fp), where:&nbsp;<ul><li>tn, True Negatives are the cases where the test correctly identifies the absence of the disease.&nbsp;</li><li>fp, False Positives are the cases where the test incorrectly identifies the presence of the disease when it is actually absent.&nbsp;</li></ul><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Eurachem_Figure_1_Graphical_representation_of_an_example_of_85ab82a16b.jpg" alt="Eurachem: Figure 1. Graphical representation of an example of tp (D1∩p), tn (D0∩n), fn (D1∩n), and fp (D0∩p). " srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Eurachem_Figure_1_Graphical_representation_of_an_example_of_85ab82a16b.jpg 245w," sizes="100vw" width="1300" height="736"><h4>5 - How to calculate the uncertainty of clinical sensitivity and specificity?</h4>Calculating clinical sensitivity and specificity uncertainty involves statistical methods that estimate each parameter's confidence interval (CI). These intervals provide a range of values within which the true sensitivity or specificity is expected to lie with a certain level of confidence, typically 95 %. Please refer to the AQA:2021 for information about statistical models to compute the 95 % CI [1].<h4>6 - How to define targets?&nbsp;</h4>Target minimum values for clinical sensitivity and specificity should be identified. These values may originate from regulations or criteria based on the intended use of the binary results. A target or minimum value for the lower limit of the 95 % CI for result rate, i.e., SS or SP, (LLSS.95 or LLSP.95) or the upper limit of the 95 % CI for result rate (HLSS.95 or HLSS.95) should also be defined according to the purpose of the analysis. The target or minimum value (LLSStg or LLSPtg) is particularly significant when the impact of false results is critical. For example, for blood components used in transfusions, the screening for infectious diseases should be performed with tests associated with an LLSS.95 close to 100 %.&nbsp;Figure 2 illustrates five different tests, each assessed for clinical sensitivity and its associated uncertainty. These cases reflect different levels of compliance with a target sensitivity of 0.5. Case 1 is non-compliant, Cases 2 to 4 are partially compliant, and Case 5 is compliant. From a simplified statistical power view, the laboratory should always take into account the minimum number of samples when defining its target. This number can be estimated by simulation. For example, for a clinical sensitivity of 90 % the evaluation will require a minimum of 10 samples. It should be emphasized that samples must be representative of the target population for a clinical power evaluation - for example, epidemiologically representative samples of the types and subtypes of a given virological agent are required.<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Eurachem_Figure_2_Compliance_assessment_with_clinical_sensitivity_a21ece043c.jpg" alt="Eurachem: Figure 2. Compliance assessment with clinical sensitivity uncertainty using the lower 95% confidence interval limit for five performance assessment scenarios. " srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Eurachem_Figure_2_Compliance_assessment_with_clinical_sensitivity_a21ece043c.jpg 245w," sizes="100vw" width="1500" height="648">

Performance Assessment of Binary Output Examinations in Medical Laboratories

Software

Article

Product

Events

Academy

Video

A unique company dedicated to serving science helping our customers drive productivity and accelerate results. Through our premier brands – Thermo Scientific, Applied Biosystems, Invitrogen, Fisher Scientific and Unity Lab Services.

Thermo Fisher Scientific

Eurachem is a European network promoting international traceability of chemical measurements and good analytical practice. It provides expert guidance, supports method validation, uncertainty evaluation, proficiency testing, and facilitates discussion on technical and policy issues in analytical quality.

Eurachem

The International Symposium on Chromatography (ISC) represents the oldest conference series focussing on separation science. ISC symposia have been organised since 1956 in each even year. ISC is internationally recognised as one of the premier meeting series for discussion of all modes of chromatography and separation science with a broad coverage of techniques and applications.

International Symposium on Chromatography - (ISC)

Agilent Technologies

Technology Networks

ACD/Labs

OpenLab CDS contains a very powerful reporting engine built on the industry standard of Microsoft’s Business Intelligence Studio. It affords an opportunity to create customized reports that minimize or eliminates a laboratory’s dependence on excel. This session will introduce users to the types of reports Agilent includes with the software, along with how to customize those reports to include your own calculations.
<blockquote>
Presenter: Richard Mutkoski (Laboratory Informatics Application Engineer, Agilent Technologies, Inc.)
</blockquote>
<blockquote>
Richard Mutkoski began with Agilent (HP) in 1995. He has been an Application Engineer in Agilent’s Laboratory Informatics for the past 16 years. Prior to his career at Agilent Rich spent 12 years in a variety of small pharmaceutical firms in both R&amp;D and QA/QC capacities affording him first-hand knowledge of those workflows, bottlenecks and challenges.
</blockquote>

Agilent Technologies: Introduction to OpenLab CDS Custom Reporting

Introduction to OpenLab CDS Custom Reporting

This demonstration will concentrate on the enhanced workflows and capabilities of OpenLab CDS.
<h3>During this 1-hour session you will:</h3>
<ul>
<li>Learn about the function and advantages of the new control panel including creating instruments, creating projects, activity logs, storage types and paths.</li>
<li>Explore the basic operations of user privileges including assigning permissions and roles, and license utilities.</li>
<li>Learn the basics of how to setup instruments, methods and sequences.</li>
<li>Explore the enhanced data processing workflow including auto and manual integration, e-signatures and audit trail review</li>
<li>Discover uses for the Custom Calculator and its functionality</li>
<li>Learn how to customize reports with the Intelligent Reporter to generate calculations without to use of Excel</li>
</ul>
<blockquote>
Presenter: Richard Mutkoski (Application Engineer, Agilent Technologies, Inc.)
</blockquote>
<blockquote>
Richard Mutkoski began with Agilent (HP) in 1995. He has been an Application Engineer in Agilent’s Laboratory Informatics for the past 16 years. Prior to his career at Agilent Rich spent 12 years in a variety of small pharmaceutical firms in both R&amp;D and QA/QC capacities affording him first-hand knowledge of those workflows, bottlenecks and challenges.
</blockquote>

Agilent Technologies: OpenLab CDS Introductory Demonstration

OpenLab CDS Introductory Demonstration

The Control Panel is the gatekeeper to the system.
<ul>
<li>Learn how to enable authentication to allow chemist names to be placed on reports. </li>
<li>See how to configure system in a compliant environment and restrict users’ access to instruments and data. </li>
<li>Understand the use of Roles and Privileges to refine what users can do. </li>
<li>Understand the need, creation and use of Projects. </li>
<li>Explore how to set-up an Acquisition Method for a Virtual 3D HPLC and a Virtual 7890 GC. </li>
<li>Explore the software features that have been designed to help minimize sequence creation time and eliminate costly typographical errors.</li>
</ul>

Agilent Technologies: OpenLab CDS Virtual Masterclass Series

OpenLab CDS Virtual Masterclass Series Session 1 - The Control Panel and Data Acquisition

<h3>Webinar Summary</h3>
Often there is a natural trade-off between IT demands, such as reducing the number of different systems in use (standardization) or leveraging modern technologies (like cloud), and the increased productivity and compliance demands for your laboratory.
This compromise is now over. Learn how Thermo Scientific™ Chromeleon™ 7.3 Chromatography Data System (CDS) is the first CDS to truly meet the needs of both the IT and infrastructure team and the laboratory.
Now you can standardize without compromise with global deployment, system stability and data security, and still realize significant laboratory productivity gains!
<h3>Attend this webinar to learn how Chromeleon™ 7.3 CDS:</h3>
<ul>
<li>Can deliver productivity gains of up to a third</li>
<li>Leverages modern IT technologies to ensures business continuity and streamlining in deployment and leveraging modern IT technologies</li>
<li>Offers new features that will be invaluable to your lab</li>
</ul>
<blockquote>
Presenter: Darren Barrington-Light, Senior Manager Product Marketing, Thermo Fisher Scientific™
</blockquote>

Technology Networks: The New No-compromise Enterprise CDS Solution

The New No-compromise Enterprise CDS Solution

Improvements in mass spectrometry have generated an increasing demand for analysis of more complicated samples by mass spectrometry (MS). While liquid chromatography (LC) and gas chromatography (GC) are effective at reducing sample complexity, co-elution of components is still not entirely avoidable. The reality of today&#39;s lab is:
<ul>
<li>A variety of instrument configurations and a multitude of software interfaces</li>
<li>Mountains of complex data for analysis</li>
</ul>
Struggle no more!
Join us to learn how vendor-neutral software can help you deformulate samples more efficiently leveraging knowledge from both the wider scientific community and your organization. See how third-party software enables you to:
<ul>
<li>Separate co-eluting components</li>
<li>Identify known and unknown components</li>
<li>Store, share, and leverage expertise</li>
</ul>
Hear about recent enhancements to these tools and see a sneak-peek of enhancements yet to come.
<h3>Intended Audience</h3>
<ul>
<li>Mass Spectrometrists</li>
<li>Analytical Chemists</li>
<li>Analytical Lab Managers/Directors</li>
</ul>
<blockquote>
Presenter: Anne Marie Smith, Senior Application Scientist at ACD/Lab
</blockquote>
<blockquote>
She received her Ph.D. in Chemical Biology from McMaster University where she developed MALDI-MS based assays for screening aminoglycoside kinases. After graduating she was employed as an Associate Scientist with Gilead Sciences in Alberta where her work focused primarily on impurity identification by LC/MS and LC method development. At ACD/Labs Anne Marie applies her hands-on experience with MS instruments and scientific software packages, plus knowledge of chromatographic method validation, to help customers implement our MS solutions and troubleshoot any technical challenges.
</blockquote>
<blockquote>
Host: Sanji Bhal is the Director of Marketing &amp; Communications at ACD/Labs.
</blockquote>
<blockquote>
Prior to joining ACD/Labs she was a lab-coat wearing medicinal chemist at Signalgene Inc., where she pursued her ongoing interest in cancer research, followed by a stint with the CRO NAEJA Pharmaceuticals. Sanji began her career in the U.K., completing her Ph.D. in synthetic organic chemistry at the University of Reading, and a post-doctoral fellowship at Cancer Research UK. Today Sanji is passionate about understanding the challenges still faced by scientists and R&amp;D organizations, and helping to &#39;match-make&#39; their needs with the tools available to support their innovations.
</blockquote>

Pixabay/Gerd Altmann:  Practical Steps for Efficient Deconvolution of LC/MS and GC/MS Data for Deformulation

LCMS webinars focusing on Software - page 56