🎤Dan Reddy (PhD candidate in the Department of Chemistry at Queen's University and a recipient of the NSERC Vanier Canada Graduate Scholarship. He was recently named one of the top 35 early-career scientists globally in the 2025 CAS Future Leaders program.)In this episode, we interview Daniel Reddy, 2025 CAS Future Leader and PhD candidate at Queen's University, about his groundbreaking research on automated mass spectrometry and dried matrix spots (DMS).Dan's work combines computer vision, 3D printer automation, and laser micromachining to revolutionize sample preparation—reducing CO₂ emissions by 28-fold and organic solvent use by 21-fold compared to traditional methods.<h4>What You'll Learn:</h4><ul><li>How to give a mass spectrometer "sight" and "taste" using computer vision and the LMJ-SSP (Liquid Microjunction Surface Sampling Probe)</li><li>The breakthrough technology behind Surface Energy Traps (SETs) for confining liquid droplets on paper substrates</li><li>Why dried matrix spots eliminate the need for cold-chain shipping and enable analysis of blood, urine, and saliva samples via standard mail</li><li>How DIY chemists are hacking 3D printers to build cost-effective autosamplers (replacing $10K+ systems)</li><li>The role of green chemistry and systems thinking in modernizing analytical methods</li><li>Why interdisciplinary collaboration (chemistry + computer science) is critical to innovation</li></ul><h4>Key Topics:</h4><ul><li>Dried Matrix Spots (DMS) for automated sample prep</li><li>Laser-micromachined Surface Energy Traps</li><li>Direct surface sampling mass spectrometry</li><li>Sustainability in analytical chemistry</li><li>3D printer customization for laboratory automation</li><li>The importance of science communication and community outreach</li></ul><h3>Video Transcription</h3><h4>Introduction</h4>Recent advances in analytical chemistry increasingly focus on simplifying workflows, improving sustainability, and enabling automation. In this context, the work of Dan Reddy centers on the concept of “bringing mass spectrometry to life” through the integration of automated sampling, computer vision, and dried matrix spot (DMS) methodologies.The primary objective is to enable efficient and reproducible analysis of biological and liquid samples—such as blood, urine, saliva, or other solutions—by depositing them onto substrates, drying them, and extracting meaningful analytical information directly via mass spectrometry.<h4>Conceptual Framework: Enabling “Sight” and “Taste” in Mass Spectrometry</h4>A central innovation in this work is the conceptual transformation of mass spectrometry from a passive analytical tool into an active, semi-autonomous system.<ul><li>“Sight” is introduced through camera-based computer vision, allowing the system to identify predefined patterns on a substrate.</li><li>“Taste” is implemented via a liquid microjunction surface sampling probe (LMJSSP), which enables direct extraction of analytes from surfaces.</li></ul>The LMJSSP consists of two concentric capillaries forming a continuously flowing microdroplet. When brought into contact with the sample surface, this droplet facilitates localized extraction, effectively enabling direct surface analysis without traditional chromatographic separation.Combined with an automated positioning system (adapted from 3D printer mechanics), the platform can autonomously locate sampling sites and perform reproducible measurements.<h4>Dried Matrix Spots as an Analytical Platform</h4><h5>Principle and Advantages</h5>Dried matrix spots involve depositing a small volume of liquid sample onto a substrate (commonly paper), followed by drying. This approach offers several advantages:<ul><li>Reduced need for cold-chain transport</li><li>Simplified sample handling and storage</li><li>Compatibility with remote or decentralized sampling</li><li>Lower solvent consumption</li></ul>These features contribute significantly to greener analytical workflows and improved logistical efficiency.<h5>Sustainability Impact</h5>The implementation of DMS-based workflows has demonstrated:<ul><li>Up to 28-fold reduction in CO₂ emissions</li><li>Up to 21-fold reduction in organic solvent use</li></ul>These improvements arise from eliminating cold-chain logistics and minimizing solvent-intensive preparation steps.<h4>Surface Energy Traps (SCTs): Controlled Micro-Sampling Environments</h4><h5>Definition and Fabrication</h5>Surface Energy Traps (SCTs) are microstructured regions on a substrate designed to confine liquid droplets within defined boundaries.The fabrication process involves:<ol><li>Coating paper with a hydrophobic layer</li><li>Using laser ablation to selectively remove the coating in defined patterns</li><li>Creating hydrophilic circular regions (typically ~0.5 mm diameter)</li></ol>These patterned regions act as micro-wells that confine droplets spatially and prevent lateral diffusion.<h5>Analytical Benefits</h5>SCTs address key limitations of traditional dried matrix spots:<ul><li>Improved spatial confinement of analytes</li><li>Reduced diffusion variability</li><li>Enhanced reproducibility</li><li>Preconcentration effects due to controlled drying</li></ul>Additionally, the SCT diameter is smaller than the sampling probe, enabling near-complete analyte collection during surface extraction.<h4>Drying Dynamics and Analyte Distribution</h4>Traditional dried matrix spots often suffer from the “coffee-ring effect”, where analytes redistribute unevenly during drying. This leads to variability depending on sampling location.The SCT approach mitigates these effects by:<ul><li>Limiting diffusion area</li><li>Maintaining analytes near the surface</li><li>Producing more uniform analyte distribution</li></ul>Preliminary investigations (e.g., via SEM imaging) indicate improved homogeneity, although further studies are needed to fully characterize drying kinetics and their influence on signal intensity.<h4>Integration with Automated Sampling Systems</h4><h5>3D Printer-Based Positioning</h5>A key engineering innovation is the repurposing of 3D printer hardware for automated sample positioning:<ul><li>Provides cost-effective XYZ motion control</li><li>Enables programmable sampling routines</li><li>Supports integration with analytical instrumentation</li></ul>Custom software—developed in collaboration with computer engineers—allows users to define coordinates, dwell times, and sampling parameters.<h5>Computer Vision Integration</h5>The addition of computer vision enables:<ul><li>Pattern recognition (e.g., alignment markers near SCTs)</li><li>Autonomous targeting of sampling locations</li><li>Reduced operator intervention</li></ul>This transforms the system into a semi-autonomous analytical platform.<h4>Comparison with Conventional Workflows</h4>Compared to traditional LC-MS or GC-MS workflows, the presented approach offers:<div><div><figure class="table"><table><thead><tr><th>Aspect</th><th>Conventional Methods</th><th>SCT + LMJSSP Approach</th></tr></thead><tbody><tr><td>Sample prep</td><td>Multi-step, solvent-intensive</td><td>Minimal, direct surface sampling</td></tr><tr><td>Chromatography</td><td>Required</td><td>Potentially bypassed</td></tr><tr><td>Throughput</td><td>Moderate</td><td>High (automated)</td></tr><tr><td>Sustainability</td><td>Limited</td><td>Significantly improved</td></tr></tbody></table></figure></div></div>While chromatographic methods remain essential for many applications, this approach provides a complementary pathway for rapid screening and targeted analyses.<h4>Green Chemistry and Systems Thinking</h4>A notable aspect of this work is the integration of systems thinking into analytical chemistry. Inspired by engagement with organizations such as the American Chemical Society and green chemistry initiatives, the research emphasizes:<ul><li>Environmental impact reduction</li><li>Resource efficiency</li><li>Lifecycle considerations</li></ul>This perspective expands the role of analytical chemists beyond method performance to broader societal and environmental implications.<h4>Future Outlook and Applications</h4>The research is currently at an early stage but shows strong potential for:<ul><li>Decentralized diagnostics (e.g., remote blood sampling)</li><li>Environmental monitoring</li><li>High-throughput screening workflows</li><li>Field-deployable analytical systems</li></ul>Further advancements are expected in:<ul><li>Substrate engineering</li><li>Automation robustness</li><li>Integration with advanced MS platforms (e.g., triple quadrupole systems)</li></ul><h4>Conclusion</h4>The integration of dried matrix spots, surface energy traps, and automated surface sampling represents a significant step toward more sustainable, efficient, and accessible analytical workflows.By combining innovations in microfabrication, computer vision, and mass spectrometry, the work of Dan Reddy demonstrates how analytical chemistry can evolve toward smarter, greener, and more autonomous systems.<blockquote>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.</blockquote><blockquote><h4>Concentrating on Chromatography Podcast</h4>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!You can find Concentrating on Chromatography Podcast in podcast apps:<ul><li><a target="_blank" rel="noopener noreferrer" href="https://open.spotify.com/show/1wZg67rCjoGju4yhqxI3tL">Spotify</a></li><li><a target="_blank" rel="noopener noreferrer" href="https://podcasts.apple.com/tz/podcast/concentrating-on-chromatography/id1788429185">Apple podcast</a></li><li><a target="_blank" rel="noopener noreferrer" href="https://podscan.fm/podcasts/concentrating-on-chromatography">podscan</a></li></ul>and on <a target="_blank" rel="noopener noreferrer" href="https://www.youtube.com/@ChromatographyTalk/videos">YouTube channel</a></blockquote>

Mass Spectrometry, Surface Sampling and Dried Matrix Spots - Greener Chemistry and 3D Printing

This study presents a novel MS/MS filtering tree approach for distinguishing regio- and stereoisomeric bile acids in untargeted LC-MS/MS data. By leveraging intensity ratios of closely related fragment ions, the method overcomes limitations of traditional spectral matching, enabling more accurate isomer annotation.A user-friendly web-based application was developed to facilitate implementation without coding expertise. Applied to public datasets, the workflow revealed diet-associated bile acid patterns across mammalian species and enabled identification of previously uncharacterized compounds, demonstrating its potential for large-scale metabolomics studies.<blockquote><h4>The original article</h4><h4><a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/10.1021/acs.analchem.5c05677">MS/MS Mass Spectrometry Filtering Tree for Bile Acid Regio- and Stereoisomer Annotation</a></h4>Ipsita Mohanty, Shipei Xing, Vanessa Castillo, Julius Agongo, Abubaker Patan, Yasin El Abiead, Helena Mannochio-Russo, Wilhan D. Gonçalves Nunes, Jasmine Zemlin, Itzhak Mizrahi, Dionicio Siegel, Mingxun Wang, Lee R. Hagey, and Pieter C. Dorrestein*Anal. Chem. 2026, 98, 6, 4571–4584<a target="_blank" rel="noopener noreferrer" href="https://doi.org/10.1021/acs.analchem.5c05677">https://doi.org/10.1021/acs.analchem.5c05677</a><h6>licensed under <a target="_blank" rel="noopener noreferrer" href="https://creativecommons.org/licenses/by/4.0/">CC-BY 4.0</a></h6></blockquote>Selected sections from the article follow. Formats and hyperlinks were adapted from the original.<div>Cholesterol-derived steroid molecules, known as bile acids, have been detected in nearly every organ where they have been studied. <a href="javascript:void(0);">(1)</a> Alterations in bile acid composition and dysbiosis have been linked to various health conditions, including neurocognitive developmental disorders, cancer, infections, and metabolic diseases such as diabetes and inflammatory bowel disease (IBD). <a href="javascript:void(0);">(2−8)</a> In the last 5 years, the number of detected bile acids in metabolomics experiments <a href="javascript:void(0);">(1,9−15)</a> has increased by the 1000s and possibly approaching 10,000s - most of which have not yet been fully structurally characterized. <a href="javascript:void(0);">(1,6,16−19)</a> We believe this is only the tip of the iceberg and that in the next 5 years this number will continue to increase. The scale of the bile acid pool and the challenge of accurately detecting and describing their structure truly represent an exciting frontier for analytical and computational scientists who continue to push the boundaries of what is possible.In humans, bile acids are predominantly derived from cholesterol through pathways that exist not only in the liver as previously thought but also in many other organs including kidneys and brain. <a href="javascript:void(0);">(16,20,21)</a> These pathways shorten the side chain, producing a carboxyl terminus on the remaining 24-carbon steroid structure, which consists of four interconnected rings and side chain, collectively referred to here as the “core” (colored in <a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/10.1021/acs.analchem.5c05677#fig1">Figure 1</a>a). The core of bile acids undergoes multiple hydroxylations, a process typically associated with the liver but also occurring in other organs such as the brain, kidney, and spleen. <a href="javascript:void(0);">(16)</a> Considering hydroxylation at known carbon positions on bile acids reported from human samples (as starred in <a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/10.1021/acs.analchem.5c05677#fig1">Figure 1</a>a, <a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/suppl/10.1021/acs.analchem.5c05677/suppl_file/ac5c05677_si_002.xlsx">Supplementary Table S1</a>) along with stereoisomers and allo versus nonallo A/B ring isomerization at C5, approximately 1,800 candidate mono-, di-, and trihydroxy C24 bile acid cores are theoretically possible (<a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/10.1021/acs.analchem.5c05677#fig1">Figure 1</a>a). This number further expands exponentially in the gut.<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Anal_Chem_2026_98_6_4571_4584_Figure_1_MS_MS_fragmentation_of_bile_acid_isomers_9bfcc8779d.jpg" alt="Anal. Chem. 2026, 98, 6, 4571–4584: Figure 1. MS/MS fragmentation of bile acid isomers. (a) Structure of bile acids highlighting mono-, di-, and trihydroxylated steroid cores, with experimentally observed potential hydroxylation sites on the steroid core indicated by red stars. (b) MS/MS fragmentation spectra of the regioisomers, taurochenodeoxycholic (TCDCA) acid and taurodeoxycholic acid (TDCA), illustrating a low-intensity mass region containing ions unique to each isomer. (c) Enlarged view of the MS/MS fragmentation spectra for taurochenodeoxycholic and taurodeoxycholic acids, emphasizing the ion pair used to calculate relative intensity ratios for differentiating these isomers." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Anal_Chem_2026_98_6_4571_4584_Figure_1_MS_MS_fragmentation_of_bile_acid_isomers_9bfcc8779d.jpg 245w," sizes="100vw" width="2100" height="890">Recently, we developed MS/MS fragmentation-based filters using a Mass Spectrometry Query Language (MassQL), a query language that allows filtering of data patterns <a href="javascript:void(0);">(49)</a> to retrieve all MS/MS spectra from the Orbitrap data sets in GNPS/MassIVE repository containing bile acid-specific fragment ions. After merging similar spectra, this resulted in a reference library of 21,549 MS/MS spectra. <a href="javascript:void(0);">(1)</a> This library includes MS/MS spectra of known and many yet-to-be structurally characterized bile acid candidates that have already been detected from public metabolomics data repositories. This also includes MS/MS of multiple ion forms such as different adducts, in-source fragments, and multimers, <a href="javascript:void(0);">(1)</a> which all help in the annotation of bile acids. This MassQL library enables the annotation of the number of hydroxyl groups on the bile acid core, as well as the identification of potential modifications, and ∼ 62% of the atomic compositions are annotated. Other spectral “modifications” that do not have a distinct atomic composition may be different adducts or multiple combinations of adducts, in source fragments, and multimers. However, the diagnostic bile acid MS/MS fragments used to build this reference library do not allow for the differentiation between regio- and stereoisomers. Also, MS/MS spectral matching with the candidate library using the cosine metric often overlooks finer details within fragment ions, as minor peak intensity changes or low-intensity fragment ions have a minimal influence on overall spectral match scores (<a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/10.1021/acs.analchem.5c05677#fig1">Figure 1</a>b).Based on our manual inspection of hundreds of bile acid MS/MS spectra, we observed and hypothesized that information in the low-intensity MS/MS fragments, including specific ion pairs, their intensity ratios, and unique ions, could be used to distinguish the steroid core isomers. As proof of concept in leveraging MS/MS data to enable further refinement of the stereo and regiochemistry of the hydroxylations of the bile acids cores, we developed a MassQL-based filtering tree utilizing key marker ions and their intensity ratios within narrow m/z windows to propose regio- and stereoisomer assignments of bile acids solely from MS/MS data. In this study, we focus on bile acid amidates, a class of structures found in humans and other animals.<h4>Experimental Section</h4><h5>MS/MS Data Acquisition of Taurine-Conjugated Bile Acids</h5>We generated one mM stock solutions of our in-house collection of 48 taurine-conjugated bile acids in 100% MeOH. The standards used in this study were obtained from the bile acid collection of the late Dr. Alan Hofmann’s laboratory at UCSD. The Dorrestein laboratory inherited these standards after his demise. The standard samples were injected (5 μL) into a Vanquish ultrahigh-performance liquid chromatography (UHPLC) system coupled to a <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/559">Q-Exactive quadrupole Orbitrap mass spectrometer</a> (Thermo Fisher Scientific, Waltham, MA). A <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1509">Kinetex polar C18 column</a> (2.1 × 100 mm, 2.6 μm particle size, 100 A pore size; Phenomenex, Torrance) was employed with a SecurityGuard C18 column (2.1 mm ID) at 40 °C column temperature. The mobile phases (0.5 mL/min) were 0.1% formic acid in both water (A) and ACN (B) with the following gradient: 0–0.5 min 5%B, 0.5–1.1 min 5–25%B, 1.1–7.5 min 25–40%B, 7.5–8.5 min 40–99%B, 8.5–10 min 99%B, 10–12 min 5%B. The mass spectrometer was operated in positive heated electrospray ionization with the following parameters: sheath gas flow, 53 AU; auxiliary gas flow, 14 AU; sweep gas flow, 3 AU; auxiliary gas temperature, 400 °C; spray voltage, 3.5 kV; inlet capillary temperature, 269 °C; S-lens level, 50 V. MS1 scan was performed at m/z 150–1500 with the following parameters: resolution, 35,000 at m/z 200; maximum ion injection time, 100 ms; automatic gain control (AGC) target, 1E6. Up to 5 MS/MS spectra per MS1 scan were recorded under the data-dependent mode (dd-MS2) with the following parameters: resolution, 17,500 at m/z 200; maximum ion injection time, 150 ms; AGC target, 5.0E5; MS/MS precursor isolation window, m/z 1; isolation offset, m/z 0.5; normalized collision energy (NCE) of 45%; minimum AGC for MS/MS spectrum, 2.5E4; apex trigger, 2 to 5 s; dynamic precursor exclusion, 8 s. Fragmentation was performed in the HCD cell using nitrogen as the collision gas. The data was deposited in GNPS/MassIVE and is publicly available at MSV000092003. The MS/MS spectra are also added now to the GNPS spectral library - BILELIB19 (<a target="_blank" rel="noopener noreferrer" href="https://gnps.ucsd.edu/ProteoSAFe/gnpslibrary.jsp?library=BILELIB19">https://gnps.ucsd.edu/ProteoSAFe/gnpslibrary.jsp?library=BILELIB19</a>)<h4>Results and Discussion</h4><h5>Retrospective Bile Acid Isomer Profiling in a Public Data Set of Animals with Different Diets</h5>To illustrate the utility of the MassQL multistep filtering trees in retrospectively analyzing data in public repositories, we selected a publicly available data set containing feces from 40 animals (13 mammalian species) from the Zoological Center Tel Aviv-Ramat Gan, Israel. <a href="javascript:void(0);">(62)</a> The data set consisted of 3 herbivores, 23 omnivores, and 13 carnivores (<a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/10.1021/acs.analchem.5c05677#fig4">Figure 4</a>a). We selected this data set as we had previously confirmed detection of 6 previously uncharacterized polyamine-conjugated bile acids that we could not confirm with retention times as none of the standards we had synthesized matched, although their MS/MS did. We showed that their levels were higher in carnivores compared to herbivores and omnivores; <a href="javascript:void(0);">(1)</a> however, we were still unable to resolve the regio- and stereochemistry of all possible isomers of polyamine-conjugated bile acids. To further dive into the diversity of bile acids, we matched the MS/MS spectra of this study against the GNPS spectral libraries, including the candidate bile acid MS/MS reference library that we had previously created from the repository scale analysis. <a href="javascript:void(0);">(1)</a> This revealed 993 MS/MS spectral matches to bile acids. We next applied the multistep MassQL queries to resolve the regio- and stereochemistry of the bile acids. The steps described in this section follow the same filtering approach as outlined for the dihydroxy bile acid filtering tree (<a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/10.1021/acs.analchem.5c05677#fig2">Figure 2</a>).&nbsp;<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Anal_Chem_2026_98_6_4571_4584_Figure_2_Development_of_MSMS_fragmentation_based_Mass_QL_filtering_tree_2227b688a9.jpg" alt="Anal. Chem. 2026, 98, 6, 4571–4584: Figure 2. Development of MS/MS fragmentation-based MassQL filtering tree. Sequential MS/MS fragmentation-based filtering tree designed to classify regio- and stereoisomers of dihydroxylated bile acids. Structures at each filtering step are shown, with terminal bins color-coded for clarity." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Anal_Chem_2026_98_6_4571_4584_Figure_2_Development_of_MSMS_fragmentation_based_Mass_QL_filtering_tree_2227b688a9.jpg 183w," sizes="100vw" width="1000" height="852">Step 1 excludes MS/MS spectral matches to candidate bile acids where the experimental spectra lacked the two diagnostic MS/MS ions for bile acids. Steroids and lipids often exhibit similar MS/MS spectra to bile acids, sometimes yielding high cosine similarity scores (&gt;0.7), yet they lack key low-intensity diagnostic ions. Due to the low intensity of these ions, their presence or absence typically does not significantly affect spectral matching scores. However, our MassQL isomer filters in Step 1 identified these MS/MS spectra to reveal that 543 MS/MS spectra had the two characteristic fragment ions for mono-, di-, and trihydroxy bile acids (<a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/10.1021/acs.analchem.5c05677#fig4">Figure 4</a>a). A portion of the 543 MS/MS spectra are adducts, in-source fragments, and multimers, overall reducing the number of unique bile acid structures. Based on retention time and peak shape correlation analysis in MZmine4, <a href="javascript:void(0);">(63)</a> a strategy that allows the discovery of ion forms associated with a specific molecule, we estimate these to represent 402 bile acids. Even though the data contained evidence for hundreds of unique bile acids, the stereo- and regiochemistry of hydroxylations were yet to be defined.<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Anal_Chem_2026_98_6_4571_4584_Figure_4_Filtering_of_bile_acid_isomers_in_an_untargeted_LC_MS_MS_data_set_d7f119b028.jpg" alt="Anal. Chem. 2026, 98, 6, 4571–4584: Figure 4. Filtering of bile acid isomers in an untargeted LC-MS/MS data set. Representative example for using the MassQL filters for identifying bile acid isomers. (a) Overview of study design. Fecal samples from herbivores (n = 3), omnivores (n = 23), and carnivores (n = 13) were analyzed by LC-MS/MS and processed using MZmine4 and FBMN on GNPS2. Stepwise MassQL filtering refined candidate bile acids from 543 features (Step 1) to 96 (Steps 2 and 3) and 49 stereo and regiochemistry assigned MS/MS spectra (Step 4). Differential abundance of bile acids between herbivores/omnivores and carnivores is illustrated in the volcano plots (b) at Step 1 and (c) Step 4 of the dihydroxy filtering tree. The annotation of a previously uncharacterized bile acid was refined from (OH)2-N-acetyl-putrescine to 3,12α-N-acetyl-putrescine." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Anal_Chem_2026_98_6_4571_4584_Figure_4_Filtering_of_bile_acid_isomers_in_an_untargeted_LC_MS_MS_data_set_d7f119b028.jpg 243w," sizes="100vw" width="1819" height="1170">The application of our MassQL filtering tree allowed us to further refine structural details within the bile acid core. After Step 2 and Step 3 of the MassQL filtering, we separated the amidated mono-, di-, and trihydroxylated bile acids from their ketones and unconjugated versions to give 96 bile acids (<a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/10.1021/acs.analchem.5c05677#fig4">Figure 4</a>a). A univariate analysis at Step 1 of bile acid annotations showed a higher abundance of almost all bile acids in the carnivores compared to herbivores and omnivores combined (<a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/10.1021/acs.analchem.5c05677#fig4">Figure 4</a>b). As we move down the MassQL filtering tree to Step 4, we can now hypothesize the regio- and, in many cases, the stereochemistry of their hydroxyl positions. With the current implementation of the tree, we can predict the bile acid cores of 49 MS/MS spectra (<a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/10.1021/acs.analchem.5c05677#fig4">Figure 4</a>a). The highest number of spectral matches that could be assigned are dihydroxylated bile acids, symbolized here as (OH)2 (<a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/10.1021/acs.analchem.5c05677#fig4">Figure 4</a>c). These were categorized into individual bins of 3,12α-(OH)2, 3,7-(OH)2; 3,6-(OH)2; 3,12β-(OH)2; 7,12β-(OH)2 and 3,6-(OH)2 isomers following the application of the dihydroxy isomer filtering tree.<h4>Conclusion</h4>In conclusion, this study introduces the concept of using a MassQL MS/MS fragmentation-based filtering tree approach to enable precise regio- and stereochemical differentiation of bile acid isomers, which were subsequently validated against reference standards. The method expands the ability to annotate bile acids and has led to the discovery of bile acid deoxycholyl-N-acetyl-putrescine, which had previously been detected in the feces of carnivores but not structurally characterized. By making annotated MS/MS spectra publicly available and enabling the MassQL queries, this approach enhances bile acid analysis, offering innovative tools for exploring their metabolic roles and biological significance, including retro-analysis of regio- and stereochemical isomer variations in existing public LC-MS/MS data.</div>

MS/MS Mass Spectrometry Filtering Tree for Bile Acid Regio- and Stereoisomer Annotation

In the week of April 6, the following webinars await you in the field of liquid phase and especially HPLC and LC/MS.<blockquote><h4><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/webinars">👉 DETAILS AND REGISTRATION IN THE WEBINARS SECTION</a></h4>👉 Search and filter in the largest global database with over 5 500 GC, LC, MS and spectroscopy webinars.</blockquote><h5>1. Waters Corporation: Fit-for-purpose workflows for inositol stereoisomer profiling in dietary supplements and foods using single and tandem mass spectrometry</h5><ul><li>Tu, 7.4.2026 19:00 CET</li><li><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/webinar/6030">Registration</a></li></ul>The aim of this webinar is to present analytical procedures capable of simultaneously separating and quantifying free inositol stereoisomers in both simple matrices and complex matrices.<h5>2. Thermo Fisher Scientific: Transforming Fuel Testing Performance with Combustion Ion Chromatography</h5><ul><li>We, 8.4.2026 07:00 CEST</li><li><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/webinar/6093">Registration</a></li></ul>Join us for an interactive session on how Combustion Ion Chromatography (C-IC) is transforming fuel testing performance in modern laboratories.<h5>3. SCIEX: Getting started with LC-MS/MS for PFAS</h5><ul><li>We, 8.4.2026 10:00 CEST</li><li><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/webinar/6102">Registration</a></li></ul>Learn how to build LC-MS/MS methods for PFAS analysis, achieve ultra-low detection limits, and gain practical skills for environmental and food testing in this expert-led webinar.<h5>4. Phenomenex: Extraction Face-Off: Choosing Between SLE and SPE</h5><ul><li>We, 8.4.2026 10:00 CEST</li><li><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/webinar/6092">Registration</a></li></ul>Understand how SLE and SPE work and how they are different from each other.<h5>5. Waters Corporation: RADIAN™ ASAP Mass Spectrometry for the Detection and Analysis of Explosive Traces</h5><ul><li>We, 8.4.2026 16:00 CET</li><li><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/webinar/6031">Registration</a></li></ul>Explore how mass spectrometry enables rapid detection of trace explosives. Learn how RADIAN™ ASAP extends forensic and security workflows, supporting future screening technologies and ion-mobility innovation.<h5>6. Technology Networks: Label Free Quantitation: New Insights Into High-Throughput Proteomic Workflows</h5><ul><li>Th, 9.4.2026 16:00 CET</li><li><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/webinar/5969">Registration</a></li></ul>Discover how next-generation LC–MS and the ZenoTOF 8600 enable robust, high-throughput LFQ proteomics, backed by insights from a large multi-laboratory benchmark study.

Webinars LabRulezLCMS Week 15/2026

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Everything from the world of analytical chemistry in one place. We connect people in solving their problems. At Labrulez you will find all the necessary information easily, quickly and clearly. Stop searching and start finding.

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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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Agilent Technologies

Technology Networks

Bruker

Phenomenex

Thermo Fisher Scientific

Waters Corporation

MALDI Top-Down Sequencing (MALDI-TDS) delivers N- and C-terminal sequence readout for intact proteins or protein subunits within minutes.
Leverage the novel neofleX™ MALDI-TDS workflow for verification of therapeutic antibodies, antigens and other protein expression products regarding sequence, terminal status and modifications and, thereby, enable instant decision making in strain development and production in biopharma or other branches of industry.
During this webinar, you will learn:
<ul>
<li>Overview of neofleX technology and its benefits to life sciences applications
</li>
<li>neofleX top-down workflow: Protein sequence verification with shortest time-to-result
</li>
<li>OmniScape™ software: From data to sequencing results with just a few mouse clicks
</li>
</ul>
Who should attend:
<ul>
<li>Characterization team leaders in biopharma companies and CROs
</li>
<li>Mass spectrometry core lab managers
</li>
<li>Researchers who are interested in fast protein characterization methods
</li>
<li>Anyone who needs to deliver instant sequence verification for protein expression products
</li>
<li>Anyone who would like to learn about the latest MALDI-TOF/TOF technology
</li>
</ul>
<blockquote>
Presenter: Jan Hendrik Kobarg, Ph.D. (Product Manager, MALDI-TOF, Bruker Daltonics, Bremen, Germany)
</blockquote>
<blockquote>
Jan Kobarg, Ph.D., is the product manager for the MALDI-TOF instrument portfolio at Bruker. The latest addition to the portfolio is the neofleX™ MALDI-TOF Benchtop instrument.
</blockquote>
<blockquote>
Presenter: Arndt Asperger, Ph.D. (Senior Applications Scientist, Bruker Daltonics, Bremen, Germany)
</blockquote>
<blockquote>
Arndt is analytical chemist by training and got his Ph.D. from Leipzig University. He joined Bruker in 2002 and has been working in various application related positions with a focus on pharma/biopharma.
</blockquote>

Bruker: LabCast: Simple and fast top-down protein characterization using neofleX benchtop MALDI-TOF/TOF

LabCast: Simple and fast top-down protein characterization using neofleX benchtop MALDI-TOF/TOF

Overview of neofleX technology and its benefits to life sciences applications.

LabCast: Simple and fast top-down protein characterization

The sample throughput of high-sensitivity liquid chromatography-mass spectrometry (LC-MS) based proteomics analysis is restricted by the pressure limitations of LC and column hardware, with some methods wasting as much as 50% of the method cycle time outside of MS acquisition.
Traditional routes for boosting throughput include shorter columns and gradients, higher flow rates, and using trap-and-elute workflows – all of which introduce trade-offs in sensitivity and proteome depth.
The Thermo Scientific™ Vanquish™ Neo tandem direct injection workflow leverages hardware innovations and software intelligence to eliminate method overhead while maintaining data quality across nano, capillary, and micro-flow LC-MS.
In this webinar experts from Evotec and Bayer will showcase how they implemented the tandem direct injection workflow for their proteomics work. Dr. Nagarjuna Nagaraj will present on how Evotec is using tandem direct injection with nano-LC columns packed in-house to boost sample throughput of their chemoproteomics screening pipeline, while Dr. Alexander Boychenko from Bayer will discuss how his lab is using a micro-flow tandem direct injection approach to analyze plasma samples for translational proteomics.
Learning Objectives
<ul>
<li>See how minimizing LC-MS method overhead can accelerate sample throughput while maintaining proteome depth
</li>
<li>Discover how labs are using tandem direct injection for chemoproteomics and translational proteomics applications
</li>
<li>Learn how to implement tandem direct injection in your proteomics workflow
</li>
</ul>
<blockquote>
Presenter: Dr. Nagarjuna Nagaraj (Group Leader High Sensitivity Proteomics, Evotec)
</blockquote>
<blockquote>
Dr. Nagarjuna Nagaraj is a proteomics group leader at Evotec focusing on high sensitivity and high throughput proteomics applications with more than 18 years of experience in proteomics and mass spectrometry. Nagarjuna obtained his PhD from the Matthias Mann lab focusing on sample preparation and MS data acquisition strategies for clinical applications. After a postdoc he directed the mass spectrometry core facility at the Max-Planck-Institute of Biochemistry working on a wide range of protein and peptide mass spectrometry projects such as bottom-up proteomics, structural mass spectrometry including HDX, native and crosslinking MS, intact protein and small molecule analysis.
</blockquote>
<blockquote>
Presenter: Dr. Alexander Boychenko (Head of R&amp;D Laboratory Precision Medicine Markers, Bayer)
</blockquote>
<blockquote>
Alexander Boychenko is leading Omics Research within the Translational Sciences team of the Pharmaceuticals division at Bayer Group. He is focused on implementing innovative analytical technologies and developing novel methodologies for proteomics, metabolomics, and ligand-binding assays (LBA) to comprehensively characterize human and animal model phenotypes, enabling disease understanding and novel biomarker discovery. He holds a Ph.D. in Analytical Chemistry from Kharkiv National University, Ukraine. During his post-doctoral work at the University of Groningen, The Netherlands, he combined LC-MS and immunoassays to discover and validate protein biomarkers in biofluids for cancer screening. Before joining Research and Early Development at Bayer AG, he developed and introduced new liquid chromatography-mass spectrometry products at Thermo Fisher Scientific. Alexander is a subject matter expert in LC-MS, biological data interpretation, and precision medicine. He utilizes his passion for applying technical expertise to develop new medicines.
</blockquote>
<blockquote>
Presenter: Dr. Alec Valenta (Product Marketing Manager, Thermo Fisher Scientific)
</blockquote>
<blockquote>
Alec is the product marketing manager for the Vanquish Neo UHPLC system and low-flow LC columns. Prior to joining Thermo Fisher Scientific he earned his PhD in analytical chemistry from the University of Michigan where he helped advance microdialysis sampling of neurochemicals and developed LC-MS methods to quantify small molecule neurotransmitters, neuropeptides, and metabolites in a variety of complex biological samples.
</blockquote>

Thermo Scientific: A Tandem LC Workflow for Maximizing Mass Spectrometer Utilization in Proteomics

A Tandem LC Workflow for Maximizing Mass Spectrometer Utilization in Proteomics

How experts from Evotec and Bayer implemented the tandem direct injection workflow for their proteomics work.

A Tandem LC Workflow for Maximizing Mass Spectrometer

Join us for an exclusive two-day event where Agilent will showcase cutting-edge biopharma solutions.
The first day of the event we will explore Agilent’s comprehensive portfolio for the spectrum of applications from drug discovery to quality control. Learn more about our cell analysis and genomics expertise and the tools we provide to drive IVT mRNA development, protein therapeutics and cell and gene therapies
The second day will focus on advanced analytical solutions, including HRMS for tRNA sequencing and LC/MS for DNA/RNA analysis. Learn how to scale up oligonucleotide purification with Agilent biocolumns, which enhance the efficiency and accuracy of your processes.
By attending this event you will:
<ul>
<li>Gain insights from Agilent to optimize biotherapeutic workflows, including rigorous quality testing in cGMP environments and handling nucleic acid, vaccines, mAB and protein samples.
</li>
<li>Understand how metabolic analyses can impact CAR cell function and behavior, using cytolytic cell killing assays on the xCELLigence system to develop cell therapy processes and confirm product potency.
</li>
<li>Learn about new techniques in high-resolution LC/MS for analyzing tRNA modifications.
</li>
<li>Discover software tools available for high-resolution MS systems in both research and QA/QC labs.
</li>
<li>Compare analytical and semipreparative LC purification methods for synthetic oligonucleotides, gaining competitive insights into purification strategies.
</li>
</ul>
<h5>Talk 1: Agilent Tools and Technologies to Drive Advancements in Biopharmaceutical Drug Development</h5>
<ul>
<li>Presented by Dr. Hervé Chaulet, Molecular and Biological Research Market Specialist, Agilent Technologies</li>
</ul>
Discovering, developing, and manufacturing biopharmaceuticals requires you to stay abreast of advances in knowledge and improvements in technology while constantly navigating a maze of business and scientific challenges. Agilent can be a trusted partner providing expertise and end-to-end workflows including systems, software, consumables, and services for the spectrum of applications from drug discovery to quality control. Learn more about our cell analysis and genomics expertise and the tools we provide to drive IVT mRNA development, protein therapeutics, and cell and gene therapies.
<h5>Talk 2: Quality Control In IVT mRNA Therapeutics and Vaccine Development Workflow Using The Agilent Fragment Analyzer System</h5>
<ul>
<li>Presented by Dr. Leslie Friedmann, Product Manager, Agilent Technologies</li>
</ul>
Reliable and robust analysis is essential throughout in vitro transcription (IVT) mRNA workflows, providing important quality information to help minimize risk and aid in the production of a consistent product. The Agilent Fragment Analyzer systems can be used for several QC steps at different checkpoints in mRNA vaccine development, providing accurate and precise sizing and integrity analysis. These QC steps are to determine the quality and size of the linearized plasmid, the size and purity of the IVT mRNA, length of the poly(A) tail, and purity of the final mRNA vaccine product.
<h5>Talk 3: Analysis of NIST mAb Reference Material by Parallel SDS-Capillary Electrophoresis</h5>
<ul>
<li>Presented by Dr. Kyle Luttgeharm, Product Manager, Agilent Technologies</li>
</ul>
Monoclonal antibody drug products are complex biomolecules that must be tested for critical quality attributes (CQAs) such as monomeric purity and percent glycosylation. Capillary gel electrophoresis methods have been adopted as the standard method for size heterogeneity characterization, however legacy capillary electrophoresis (CE) methods involve complicated workflows or are cost prohibitive. To address these problems with legacy methods, Agilent has developed a 12-channel, parallel capillary electrophoresis-SDS (CE-SDS) instrument and reagents. The system uses a high-resolution sieving gel, allowing for resolution of mAb species including the non-glycosylated heavy chain and light chain. To demonstrate the capabilities of the ProteoAnalyzer, the NIST mAb was characterized under both reduced and non-reduced conditions and compared to the NIST data sheet.
<h5>Talk 4: Advanced Analytics for Cell Therapy Research, Process Development, and Manufacturing</h5>
<ul>
<li>Presented by Dr. Kelly Kroeger, Science &amp; Technology Advisor, Agilent Technologies</li>
</ul>
With immunology and immune-based therapies rising as a pillar of science and therapeutics, we are seeing a foundational shift from targeting specific proteins and pathways to actually targeting the immune cellular network that resolves and prevents disease. Therefore there is a critical need for cell analysis tools to facilitate understanding of the dynamic nature of the interaction of these cellular networks whether it is in the context of immune cells or immune cells with cancer cells.
To address these new challenges, we at Agilent Technologies have developed a portfolio of cell analysis solutions that provide researchers with more relevant tools to measure living cells, dynamically track them, and model their microenvironments. These next-generation therapies require methods and technologies to enable assessment of real-time cell function, phenotype, and fate. Used together, the Agilent tool bench provides the capability to measure and develop immune cell function more effectively, thus enabling translational researchers and developers to achieve the necessary level of potential therapeutic potency and safety.

Technology Networks: Biopharma Innovations Summit

Biopharma Innovations Summit Day 1

Learn more about our cell analysis and genomics expertise and the tools we provide to drive IVT mRNA development.

Understanding disease at a biological level requires deep, precise analysis. Multi-omics assays provide this depth, offering critical insights into human health and disease progression. However, these advanced methods come with challenges—especially when it comes to standardization and reproducibility.<h4>Join us for an informative webinar and panel discussion where we will:</h4><ul><li>Explore Quantitative Metabolomics: Discover how this powerful approach distinguishes health from disease and unlocks new insights into biological mechanisms.&nbsp;</li><li>Learn About Automated Sample Preparation: Get up to speed on the latest advancements in automated workflows, including the use of kit-based LC-MS/MS for reliable metabolomics profiling.Enhance Your Research Efficiency: Understand how integrating advanced technologies can streamline the verification and monitoring of potential biomarkers, leading to more cohesive analytical workflows.</li></ul><h4>Featured Presentations</h4><ul><li>Hear from experts at the University of Minnesota and University of Surrey as they showcase real-world applications and validations of these workflows. You'll gain exclusive insights from leaders in the field who are at the forefront of metabolomics research.</li></ul><h4>Key Learning Points</h4><ul><li>Unlock the Power of Quantitative Metabolomics: Learn how this approach helps differentiate health from disease and provides crucial insights into biological processes.</li><li>Streamline Your Research: Discover how comprehensive analytical workflows can speed up the verification and monitoring of lipid and small molecule biomarkers.</li><li>Dive into Advanced Automation: Explore cutting-edge sample preparation with the Waters™ Andrew+ automated liquid handler and the biocrates MxP® Quant 500 kit, transforming targeted metabolomics studies.</li><li>Master LC-MS/MS Workflows: Gain insights into the expanded biocrates MxP® Quant 500 XL, optimized for use with the Waters Xevo™ TQ Absolute MS, for robust lipidomics and metabolomics data.</li><li>Engage with Leading Experts: Take advantage of the opportunity to interact with experts from the University of Minnesota, University of Surrey, Waters Corporation, and Biocrates.</li></ul><blockquote>Presenter: Dr Holly-May Lewis (Senior Laboratory Technician, University of Surrey, UK)Dr. Holly-May Lewis is a Senior Laboratory Technician and specialist in Liquid Chromatography Mass Spectrometry (UPLC-MS/MS) at the University of Surrey's Chronobiology Section. With a PhD in Chemistry from the University of Surrey, she brings deep expertise in analytical chemistry to her current work, where she focuses on cutting-edge UPLC-MS/MS metabolomics of human samples.Presenter:&nbsp;Professor Debra Skene PhD (Professor of Neuroendocrinology, University of Surrey, UK)Debra J. Skene, PhD, FMedSci is a distinguished Professor of Neuroendocrinology in the Chronobiology Section at the University of Surrey, UK. With over 30 years of research experience and more than 200 peer-reviewed publications, her work focuses on the human circadian timing system and related sleep/wake disorders, particularly in blind individuals, shift workers, and older adults. Currently, her research explores the links between circadian clocks, sleep, and metabolism in both health and disease, utilizing advanced metabolomics techniquesPresenter:&nbsp;Dr Zachary J Mayer (Research Scientist at the Center for Metabolomics and Proteomics (CMSP), University of Minnesota)Dr Zachary Mayer is a Research Scientist at the Center for Metabolomics and Proteomics (CMSP) at the University of Minnesota, specializing in high-throughput targeted metabolomics by Liquid Chromatography Mass Spectrometry (LC-MS), sample preparation, and laboratory automation.</blockquote>

Waters Corporation: LC-MS/MS Workflows for Kit Based Quantitative Metabolic Profiling

LC-MS/MS Workflows for Kit Based Quantitative Metabolic Profiling

Multi-omics assays provide this depth, offering critical insights into human health and disease progression.

LC-MS/MS Workflows for Kit Based Quantitative Metabolic

The presence of per- and polyfluoroalkyl substances (PFAS) in food supply chains is a growing concern due to their environmental persistence and potential health risks.As awareness increases, the demand for effective regulations and advanced analytical methods for detecting PFAS in food is critical. In this webinar hosted by Agilent in association with AOAC India Section, we will explore the current PFAS contamination landscape, regulatory frameworks, and the latest analytical solutions.The session will cover PFAS characteristics and the challenges they present to food safety. We will examine global and regional regulations, with a focus on evolving standards in India and the South Asia Pacific region. Also, the webinar will highlight advanced analytical approaches for different food matrices like seafood, eggs, meat, infant formula, packaging material, including sample preparation, instrumentation, and reporting essential for effective PFAS detection. Agilent's robust LC/MS and GC/MS PFAS testing solutions will be showcased along with the Captiva EMR sample preparation kit, demonstrating how they can help food manufacturers, exporters, and regulatory bodies ensure compliance with global standards.<h4>Learning outcomes:</h4><ul><li>Comprehensive understanding of PFAS characteristics and the regulatory landscape across global and regional markets, including India and the South Asia Pacific.</li><li>Advanced analytical techniques for PFAS detection in food, covering sample preparation, instrumentation, and reporting methodologies.</li><li>Practical insights into implementing PFAS testing solutions to ensure compliance with international food safety standards.</li></ul><h4>Who should attend:</h4><ul><li>Food scientists, analytical chemists, regulatory authorities, government lab personnel, industry professionals in food manufacturing, packaging, exporting, R&amp;D scientists, toxicologists, QA/QC analysts and managers, academicians, and researchers focused on PFAS analysis and food safety.</li></ul><blockquote>Presenter: Dr. Nick Birse (Lecturer, School of Biological Sciences, Queen's University, Belfast, Northern Ireland, UK)Nick Birse is a Lecturer in Mass Spectrometry at Queen’s University Belfast, where he focuses on the use of mass spectrometry to solve key food integrity challenges, such as the measurement of chemical contaminants and natural toxins, fingerprinting foods to determine geographic origin and help detect fraud, or simply to measure key quality, flavour and taste attributes, all of which makes foods tastier, healthier and safer for consumers. Nick previously served as a Research Fellow within Prof Chris Elliott’s research group, assisting in the execution of Chris’s 2021 Agilent Thought Leader Award. He holds a PhD in Analytical Chemistry from Queen’s University Belfast.Presenter:&nbsp;Dr. Niladri Sekhar Chatterjee (Senior Scientist and DST Inspire Fellow, ICAR-Central Institute of Fisheries Technology, India)Dr. Niladri has more than 10 years of experience in precision measurement of small molecules in food, biological, and environmental matrices. His doctoral research is on pesticide metabolism, and environmental fate in crop, soil, and water. His postdoctoral research is on seafood authentication using high resolution mass spectrometry-based metabolomics and molecular spectroscopy fingerprinting. He currently works as a Senior Scientist in the Biochemistry and Nutrition Division at ICAR Central Institute of Fisheries in Kochi. At CIFT, he has been instrumental in establishing a state-of-the-art analytical chemistry laboratory from scratch which is today one of the National Reference Laboratories. He has received external grants from the Science and Engineering Research Board (SERB) India, National Agricultural Science Fund, and FSSAI. In the NRL, he has developed and validated precision measurement methods for multiclass analysis of pesticides, antibiotic residues, and endocrine disruptors and is actively managing the ISO 17025 accreditation of the laboratory. His research work has resulted in several peer reviewed publications.Presenter:&nbsp;Dr. Lorna De-Leoz (Global Food Segment Director, Agilent Technologies, USA)Lorna De Leoz has nearly 20 years of experience in the food industry. As the Global Food Segment Director, she collaborates with scientists to help develop accurate and reliable testing for food safety, quality, and authenticity. Lorna worked at the National Institute of Standards and Technology in the Mass Spectrometry Data Center for seven years. She completed her Ph.D. in Chemistry at University of California, Davis on milk oligosaccharides and glycan biomarkers analyses.</blockquote>

Agilent Technologies: PFAS in Food Supply Chains: Regulations and Analytical Approaches: in association with AOAC India Section

PFAS in Food Supply Chains: Regulations and Analytical Approaches: in association with AOAC India Section

PFAS characteristics and the challenges they present to food safety.

PFAS in Food Supply Chains: Regulations and Analytical

<h4>The Waters 2024 Virtual Summer School - An Educational Journey to Master Food &amp; Environmental Analysis</h4>Unlock the full potential of LC-MS techniques with our immersive and educational sessions at the Waters Virtual F&amp;E Late Summer School 2024. From September 24th to 26th, engage with leading experts and discover cutting-edge methods for environmental and food analysis.<h5>Why attend?</h5><ul><li>Comprehensive Learning: Dive deep into advanced LC-MS techniques and gain practical knowledge to enhance your laboratory's analytical capabilities.</li><li>Expert Insights: Learn from industry leaders and gain firsthand experience through detailed modules on chromatography, mass spectrometry, and sample preparation.</li><li>Regulatory Compliance: Stay ahead with the latest insights on EU regulations for PFAS analysis in food and water, ensuring your lab meets stringent standards.</li></ul><h3>Episode #2: Tandem Quadrupole MS and MS-Method Development | F&amp;E Summer School - Day 1 - Module 2</h3>In this episode it’s all about the tandem quadrupole mass specs and the setup of MS-methods. We will demonstrate, using actual hardware, how simple it is to prevent contamination or clean a system, regardless of whether it’s at the low or high end of the sensitivity spectrum. You will learn valuable tips and tricks about UniSpray, a unique ion source and alternative to ESI.With our new waters_connect for Quantitation software, we will guide you through the different stages of MS-method development. You will learn how straightforward automated compound optimization can be, and how intuitively the new Method Acquisition Editor can be utilized by operators providing a clear structured all in one view of compounds and parameters. Search options make it easy to navigate through large multi-residue methods. And in the end, you are just one click away from the processing method that will be the topic of Episode 4.<h5>What you'll learn:</h5><ul><li>Easy operation and maintenance of Waters TQ-MS systems</li><li>Usage and benefits of UniSpray ion source</li><li>Step by step MS-method development with waters_connect for Quantitation</li></ul><blockquote>Presenter:&nbsp;Benjamin Wuyts, PhD (Senior Solution Support Specialist Europe, Waters Corporation)Benjamin initially joined Waters as an application chemist working in the Belgian demo lab, performing liquid chromatography-mass spectrometry demonstrations, support and training. In 2016 Benjamin became a European application chemist focusing on projects to support emerging applications. Benjamin has been focused over several years in establishing the Waters solution to the analysis of polar anionic pesticides, utilising novel column phases and LC-MS/MS technologies.</blockquote>

Waters Corporation: The Waters 2024 Virtual Summer School

Tandem Quadrupole MS and MS-Method Development

In this episode it’s all about the tandem quadrupole mass specs and the setup of MS-methods.

<h4>The Waters 2024 Virtual Summer School - An Educational Journey to Master Food &amp; Environmental Analysis</h4>Unlock the full potential of LC-MS techniques with our immersive and educational sessions at the Waters Virtual F&amp;E Late Summer School 2024. From September 24th to 26th, engage with leading experts and discover cutting-edge methods for environmental and food analysis.<h5>Why attend?</h5><ul><li>Comprehensive Learning: Dive deep into advanced LC-MS techniques and gain practical knowledge to enhance your laboratory's analytical capabilities.</li><li>Expert Insights: Learn from industry leaders and gain firsthand experience through detailed modules on chromatography, mass spectrometry, and sample preparation.</li><li>Regulatory Compliance: Stay ahead with the latest insights on EU regulations for PFAS analysis in food and water, ensuring your lab meets stringent standards.</li></ul><h3>Episode #3: Introduction Non-target Screening (NTS) | F&amp;E Summer School - Day 1 - Module 3</h3>Suspect and non-target screening (NTS) are crucial techniques used in various fields, including food analysis, environmental studies, toxicology, and doping analysis. In this overview, we’ll discuss a holistic approach and introduce high-resolution mass spectrometry methods for both Suspect and NTS screening. Topics covered include resolution, accurate mass data, and ion mobility.In an ideal scenario, Suspect screening and non-Target screening are closely interconnected. Prior knowledge about a potential analyte (Suspect) can expedite the non-Target screening process. We’ll briefly explore Suspect screening and how high-resolution mass spectrometry offers identification criteria for confidently identifying suspect compounds.Further, we examine the data gathered for non-target compounds through high-resolution mass spectrometry. In this module we give a concise introduction to the valuable data that can be compiled for assigning structures. In the forthcoming module 4b we will delve into how this data, in conjunction with the tools offered by the waters_connect software, can be conveniently accessed by the user and provide more comprehensive insights.<h5>What you'll learn:</h5><ul><li>What is Screening? (Target/ Suspect &amp; Non-Target Screening)</li><li>Basics of HRMS (Resolution and accurate mass)</li><li>Identification criteria for Targets /Suspects &amp; UNIFI Scientific Library</li><li>Tools for Non-Target Screening</li><li>Short introduction of exemplary instrument types</li><li>Xevo G3 QToF for Routine Screening</li><li>Xevo MRT for Screening with very high-resolution and very high mass accuracy</li><li>Select Series Cyclic IMS for Screening with ion-mobility utilizing CCS-values</li></ul><blockquote>Presenter:&nbsp;Christoph Thomas (Principal Sales Applications Chemist, Waters Corporation)Christoph Thomas is a Principal Sales Applications Chemist from the Central Europe Customer Success Team based in Eschborn, Germany. He has more than 25 years’ experience in the field of Chromatography and Mass Spectrometry and is familiar with several application areas using Quadrupole and Tof instruments. Within the last decade his projects were mainly focused on the waters_connect Screening Solution in food and environmental screening, toxicology screening, metabolite identification and in the field of extractables and leacheables.Presenter:&nbsp;Gunnar Weibchen (Principal MS Sales Dev Specialist, Waters Corporation)Gunnar studied Chemistry and obtained a PhD in Organic and Analytical Chemistry in Hamburg. After working as an Application Chemist in the demo laboratory at Varian, has been with Waters in Sales and Marketing since 2010</blockquote>

Introduction Non-target Screening (NTS)

We’ll discuss a holistic approach and introduce high-resolution mass spectrometry methods for both Suspect and NTS screening.

<h4>The Waters 2024 Virtual Summer School - An Educational Journey to Master Food &amp; Environmental Analysis</h4>Unlock the full potential of LC-MS techniques with our immersive and educational sessions at the Waters Virtual F&amp;E Late Summer School 2024. From September 24th to 26th, engage with leading experts and discover cutting-edge methods for environmental and food analysis.<h5>Why attend?</h5><ul><li>Comprehensive Learning: Dive deep into advanced LC-MS techniques and gain practical knowledge to enhance your laboratory's analytical capabilities.</li><li>Expert Insights: Learn from industry leaders and gain firsthand experience through detailed modules on chromatography, mass spectrometry, and sample preparation.</li><li>Regulatory Compliance: Stay ahead with the latest insights on EU regulations for PFAS analysis in food and water, ensuring your lab meets stringent standards.</li></ul><h3>Episode #4: Chromatography - APGC | F&amp;E Summer School - Day 1 - Module 4</h3>Discover the advantages of GC coupled to MS under atmospheric pressure (Atmospheric Pressure GC/ APGC) as a powerful alternative to electron ionization (EI) for GC-MS. Gain a comprehensive understanding of the APGC technology and its operational principles. Explore why APGC offers higher sensitivity, selectivity, and robustness compared to traditional EI methods. Maximize versatility and efficiency by understanding how to achieve both LC and GC capabilities on the same MS system as well as using nitrogen as an alternative carrier gas.<h5>What you'll learn:</h5><ul><li>How APGC works</li><li>Enhanced performance over classic EI-GC</li><li>Ease of use and implementation in the lab</li><li>Usage of nitrogen as GC carrier gas</li></ul><blockquote>Presenter:&nbsp;Frank L. Dorman, PhD, FRSC (Principal Environmental Market Manager, Waters Corporation)Frank Dorman is currently Senior Business Development Manager for Waters focusing on their global environmental business and, concurrently, Associate Professor (adjunct) in the Department of Biochemistry and Molecular Biology (BMB) at Penn State University in University Park, PA. In his role at Waters, Frank manages the research-focused environmental market, external collaborations and also interfaces with R&amp;D for new product development. Prior to Waters, Frank was employed full-time as a tenure-line Faculty member of Penn State and served as a member of the Graduate Faculty in: Biochemistry, Microbiology and Molecular Biology (BMMB), Chemistry (CHEM) and the Programs in Forensics Science (FRNSC), and Biogeochemistry (BGC). Frank is also a member of the Center for Molecular Toxicology and Carcinogenesis at Penn State. Frank’s scientific interests are in gas and liquid chromatography fundamental characterization, instrumentation and column development, as well and mass spectrometry and atomic spectroscopy as applied to trace analysis in complex sample matrices. This work is directed towards environmental forensics, traditional forensic chemistry and where environmental exposure events may contribute to human disease; an area sometimes referred to as “exposomics”.Prior to joining the faculty at PSU, Frank was at Restek Corporation for 14 years as the Director of Technical Development, and R&amp;D Senior Chemist. During most of this same time, Frank was also an Adjunct Research Professor at Juniata College where he maintained an active undergraduate research program. Prior to that he was at Inchcape Testing Services for 5 years as a Senior Chemist, Organics Section Manager for Sample Preparation and Corporate Methods Development Chemist. As such, Frank has extensive experience in both the Industrial and Academic sectors giving him a relatively rare combination of skills and experience.Presenter:&nbsp;Janitha De-Alwis (Senior Applications Chemist, European Applications Team, Food and Environmental, Waters Corporation)JD has worked in the chromatography industry for over 10 years and has recently joined Waters Corporation as a senior applications chemist. Prior to joining Waters, JD managed a group at a leading food research and contract organisation. Here, JD helped the food, drink and associated industriesproactivelyand reactively in the area of chemical toxins.As a senior applications chemist, JD now develops new applications with Waters technologies and helps customers with their critical analytical challenges.</blockquote>

Chromatography - APGC

Discover the advantages of GC coupled to MS under atmospheric pressure (APGC) as a powerful alternative to electron ionization (EI) for GC-MS.

<h4>The Waters 2024 Virtual Summer School - An Educational Journey to Master Food &amp; Environmental Analysis</h4>Unlock the full potential of LC-MS techniques with our immersive and educational sessions at the Waters Virtual F&amp;E Late Summer School 2024. From September 24th to 26th, engage with leading experts and discover cutting-edge methods for environmental and food analysis.<h5>Why attend?</h5><ul><li>Comprehensive Learning: Dive deep into advanced LC-MS techniques and gain practical knowledge to enhance your laboratory's analytical capabilities.</li><li>Expert Insights: Learn from industry leaders and gain firsthand experience through detailed modules on chromatography, mass spectrometry, and sample preparation.</li><li>Regulatory Compliance: Stay ahead with the latest insights on EU regulations for PFAS analysis in food and water, ensuring your lab meets stringent standards.</li></ul><h3>Episode #8: Instruments &amp; Software for Non-Target Screening | F&amp;E Summer School - Day 2 - Module 4</h3>This session will focus on presenting in detail the data evaluation of HRMS-Screening experiments. Firstly, we will explain the data-independent acquisition modes MSE and HDMSE. We will describe an intelligent and efficient peak detection algorithm of the HRMS data. The waters_connect software supports us with several tools for the challenging non-Target screening. We will present a selection of discovery tools which collect additional information about the unknown masses to reduce the number of potential candidates. This includes a binary comparison to find differences between samples or the get information on common fragments etc. In addition, multivariate statistics can also be used as a powerful tool for identifying significant non-Target masses. Finally, the determination of the molecular formula of potential candidates and a possible search in online libraries will be presented.<h5>What you'll learn:</h5><ul><li>Data acquisition in depth (MSE, CCS)</li><li>waters_connect Software &amp; Intelligent Peak Detection</li><li>UNIFI App and Workflow</li><li>Binary Compare - find the Differences</li><li>Discovery Tools – Common Fragments, Mass defect filtering, Halogen Match and more</li><li>Multivariate statistics</li><li>Pattern Targeting Application</li></ul><blockquote>Presenter:&nbsp;Christoph Thomas (Principal Sales Applications Chemist, Waters Corporation)Christoph Thomas is a Principal Sales Applications Chemist from the Central Europe Customer Success Team based in Eschborn, Germany. He has more than 25 years’ experience in the field of Chromatography and Mass Spectrometry and is familiar with several application areas using Quadrupole and Tof instruments. Within the last decade his projects were mainly focused on the waters_connect Screening Solution in food and environmental screening, toxicology screening, metabolite identification and in the field of extractables and leacheables.Presenter:&nbsp;Gunnar Weibchen (Principal MS Sales Dev Specialist, Waters Corporation)Gunnar studied Chemistry and obtained a PhD in Organic and Analytical Chemistry in Hamburg. After working as an Application Chemist in the demo laboratory at Varian, has been with Waters in Sales and Marketing since 2010</blockquote>

Software and Instruments for NTS

This session will focus on presenting in detail the data evaluation of HRMS-Screening experiments. 

PFAS testing has become one of the most important topics facing food and environmental laboratories over the last two years.&nbsp;Phenomenex and SCIEX have worked with collaborators to overcome the significant challenges of such analyses, and now offer extremely sensitive and robust LC-MS/MS and sample preparation solutions, with methods and software which are ready to implement.<h4>Key Learning Points</h4><ul><li>Background to PFAS and their regulations</li><li>System Settings and requirements</li><li>Correct HPLC column choice</li><li>Sample Preparation strategies from various matrices</li><li>PFAS as ubiquitous contaminants - Inerting the system</li><li>A sensitive and robust method applicable to water and food sample</li><li>Some insight about designed for PFAS products</li></ul><h4>Who should attend</h4><ul><li>LC/MS or Sample Prep Users, working with several matrices that want to get tips on PFAS method development or on improving their method.</li></ul><blockquote>Presenter: Jianru Stahl-Zeng, Dr.&nbsp; (Senior Technical Marketing Manager EMEAI, SCIEX)Jianru has been part of SCIEX since 2001. She initially was part of our application Support team and covered not only proteomics but also small molecules applications. Jianru moved to technical marketing and focused on Food and Environmental applications.Since 2018, she is managing the EMEAI technical marketing team and projects. Jianru is also the Global Technical Leader for Food and &nbsp;Environmental application.Presenter:&nbsp;Duilio Romanello (Senior Technical Specialist, Phenomenex)Duilio has been working with Phenomenex since 2008. Since 2010 he has been Product Specialist for the GC and SPE lines and then Account Manager for the South of Italy. Since November 2023 he is covering the role of Senior Technical Specialist.He has acquired experience in the Food and Environmental sectors by collaborating with important companies in the industry and providing technical support for the development of method optimization, guidance on applications and troubleshooting, assistance in choosing columns for HPLC, Gas Chromatography (GC), SFC and SPE.</blockquote>

Phenomenex: Advanced strategies in LC/MS/MS for the clean-up and the analysis of per- and polyfluoroalkyl substances (PFAS) in various matrices

Advanced strategies in LC/MS/MS for the clean-up and the analysis of per- and polyfluoroalkyl substances (PFAS) in various matrices

Extremely sensitive and robust LC-MS/MS and sample preparation solutions, with methods and software which are ready to implement.

LCMS webinars focusing on LC/MS/MS - page 38