🎤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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Biomonitoring of toxicants like pesticides and PFAS in humans is essential for understanding how chemical exposure affects our health, yet chemical coverage is currently limited with targeted LC-MS approaches.Untargeted data acquisition, however, is emerging as a promising tool for broader chemical coverage and understanding the possible outcomes of chemical exposure on human health.In this webinar, our expert speaker will discuss how a new method with sequential acquisition of targeted and untargeted data can be used to analyze the exposome and the metabolome in a single LC-MS run, providing greater insights into the effects of chemical exposure.Attend this webinar to:<ul><li>Find out about the benefits of sequential targeted and untargeted data acquisition in a single LC-MS run</li><li>Understand how high sensitivity and broad chemical coverage can be achieved simultaneously for performing exposomic and metabolomic experiments</li><li>Discover a novel method that can be tailored for many different applications in the field of small molecule omics</li></ul><blockquote>Presenter: Dr. Vinicius Verri Hernandes (Postdoctoral Researcher at University of Vienna)</blockquote><blockquote>Vinicius obtained his degree in Chemistry followed by a Master in Analytical Chemistry in 2013 from the University of Campinas in Brazil, with focus on mass spectrometry. He later started a joint PhD program between the same university and the Centre for Excellence in Metabolomics in Bioanalysis in Madrid, Spain, working on multiplatform metabolomics on dried blood spots. From 2018 to 2022 he worked as a postdoctoral researcher at the European Research Academy (EURAC) in Bolzano, Italy, being responsible for targeted and untargeted data generation for 5000 samples from the CHRIS populational study. Currently at the University of Vienna, Vinicius focus his work on the combination of targeted and untargeted approaches for exposomics and metabolomics, as well as in the development of analytical workflows for exposure analysis on dried blood spots.</blockquote>

Technology Networks: Bridging Exposomics and Metabolomics in a Single LC-MS Run

Bridging Exposomics and Metabolomics in a Single LC-MS Run

How a new method with sequential acquisition of targeted and untargeted data can be used to analyze the exposome and the metabolome in a single LC-MS run.

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: Advanced Analytical Solutions for Nucleic Acid Analysis and Purification</h5>
<ul>
<li>Presented by Dr. Charlotte Lekieffre, Biopharma Application Specialist, Agilent Technologies</li>
</ul>
The emphasis during the second day of the Summit will be on advanced analytical solutions, such as HRMS for tRNA sequencing and LC/MS for DNA/RNA analysis. Additionally, you’ll discover techniques to enhance the efficiency and accuracy of your processes by scaling up oligonucleotide purification using Agilent biocolumns. 
<h5>Talk 2: Extracted Yeast tRNA Sequencing by LC-MS/MS</h5>
<ul>
<li>Presented by Aurore Attina, Engineer of Mass Spectrometry, University of Montpellier</li>
</ul>
RNA modifications are essential for RNA stability, maturation, and functionality; directly influencing protein translation and gene regulation. They play a central role in various biological processes and are associated with many diseases, including cancers and neurological disorders. tRNA (transfer RNA), which plays a key role in protein synthesis, is the most modified molecule in the organism known to date. tRNA modifications are essential to ensure their correct function in protein translation, maintain the accuracy and fidelity of the genetic code, and enable flexible adaptation to changing cellular conditions and are therefore a crucial attribute to monitor. To monitor and map these modifications of tRNA, we have developed a LC-HRMS analytical workflow, first using synthetic oligonucleotide for the method optimization. In this webinar, we will first go through the various steps involved in LC-MS/MS method optimization using synthetic oligonucleotides. In a second part, we will present the protocol development of an enzymatic digestion applied to tRNA extracted from yeast. This digestion generates oligonucleotide fragments that can be analyzed by LC-MS/MS for sequence confirmation.
<h5>Talk 3: Discover Agilent’s Software Tools to Confirm Oligonucleotide Sequence Integrity</h5>
<ul>
<li>Presented by Dr. Holger Stalz, LC/MS Product Specialist Austria &amp; Switzerland, Agilent Technologies</li>
</ul>
Mass spectrometry (MS) is increasingly important for the development of therapeutic modalities such as oligonucleotides. A common analytical method for large molecules is intact mass by LC/MS. This can be used for the characterization and identification of a product or process-related impurities, or simply as a confirmation of molecular weight. The newly introduced Agilent OpenLab CDS 2.8 SW version comes with a set of features to enable the automatization of biopharma workflows. If you want to know how LC/MSD Spectral Deconvolution of your biopharma samples can be automated, we will provide answers during our presentation. Even more details on Oligonucleotide sequence confirmation and impurities characterization can be acquired using the power of a high-resolution accurate mass system (HRAM) on the Agilent 6545XT AdvanceBio LC/Q-TOF. Analyzing the sample data with the software workflows in Agilent BioConfirm version 12 will support the user to get the trusted answers to their most relevant questions.
<h5>Talk 4 Maximize Your Resources and Simplify Scale-up with AdvanceBio Oligonucleotide Columns</h5>
<ul>
<li>Presented by Dr. Andrea Tripodi, Application Development Engineer, Agilent Technologies</li>
</ul>
Several classes of nucleic acids, such as antisense oligonucleotides, small interfering RNAs (siRNAs), and aptamers are being investigated for potential therapeutic applications. Synthetic oligonucleotides inevitably contain many impurities due to limitations in the efficiency of each chemical reaction used during manufacture. They include deletion sequences (missing one or more nucleotides) and reaction by-products often arising during the final deprotection or cleavage steps. Ion pair reversed-phase (IP-RP) chromatography stands out as the prevalent method for analyzing and purifying oligonucleotides. For increased resolution and separation of your full-length synthetic oligonucleotide from closely related impurities, AdvanceBio Oligonucleotide is the ideal choice. The latest developments include semi-preparative, and lab-scale preparative columns packed with superficially porous particles that provide excellent performance and resolution without compromising column loading. A fast and easy scale-up method from analytical to semi-preparative scale was successfully achieved using a 10 mm ID column enabling higher sample loading using the same analytical LC instrument.

Technology Networks: Biopharma Innovations Summit

Biopharma Innovations Summit Day 2

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

Day one: Innovation and data insights<ul><li>Discover how to achieve high sensitivity, speed, and resilience when working with large, complex sample sets</li><li>Learn strategies to speed up your covalent protein drug discovery</li><li>Gain insights into accelerating the development of multiple modalities</li><li>Understand the latest advancements in quantitative proteomics with ZT Scan DIA</li><li>Overcome limitations with cutting-edge artificial intelligence quantitation software</li></ul>Agenda-at-a-glanceWelcome and introduction to innovation and data insights&nbsp;&nbsp;&nbsp;&nbsp;Advancing robustness and serviceability of a high-end triple quad mass spectrometer in a high-throughput bioanalytical lab<ul><li>Highly sensitive mass spectrometers allow the advanced bioanalytical labs of today to achieve the LOQ required of potent biologic drugs and provide maximum flexibility in choice of sample prep techniques. However robust mass spectrometers are crucial for several reasons:<ul><li>Aid in ensuring the consistent quantitative performance of an assay</li><li>Effectively allow a lab to meet their project timelines</li><li>Are essential for handling the inherent variability of analyzing diverse molecules and diverse samples required for bioanalysis</li></ul></li></ul>The new fast in drug discovery: a new MS system to study covalent protein drugs<ul><li>The combination of a super-fast sampling interface with the highly sensitive ZenoTOF 7600 system makes it an ideal system for evaluating covalent binding screens. Main findings in our experiments using the Echo® MS+ system:<ul><li>Speed: measurements from a full 384-well plate in 15 min or 1536-well plate in less than one hour</li><li>Precision: low injection volume supports repetitive measurements and time series; capture full kinetic data set in one experiment</li><li>Quality: high data quality allows for full automated processing, delivering immediate hitlist output</li></ul></li></ul>icIEF-UV/MS characterization of charge Isoforms for biotherapeutic products<ul><li>Characterization of icIEF charge isoforms, whether in early product development or associated with licensure filings, is usually achieved through ion exchange (IEX) liquid chromatography coupled with mass spectrometry. icIEF-MS technology has recently emerged to enable the direct characterization of specific species in the icIEF electropherogram, eliminating the need for extensive method development.<ul><li>Discover opportunities to advance core platform technologies with novel characterization approaches</li><li>Hear case studies on understanding molecular structure information</li><li>New approaches to characterizing post-translational modifications of charge isoforms</li></ul></li></ul>Expanding qualitative and quantitative sensitivity for immunopeptidomics using ZT Scan DIA<ul><li>Learn how utilizing a research-grade Zeno-trap time-of-flight LC-MS system can advance current applications in immunopeptidomics and proteomics, including:<ul><li>What is ZT Scan DIA, the technology and how it benefits data acquisition</li><li>Preliminary proteomics and immunopeptidomics results using ZT Scan DIA</li><li>Future applications of immunopeptidomics using ZT Scan DIA</li></ul></li></ul>Artificial intelligence quantitation (AI quant): molecular structure and mass spectral data quality driven processing of high-resolution mass spectrometry for quantitative analysi<ul><li>High-resolution mass spectrometry (HRMS) has long sought to be a viable alternative for quantitative workflows but has been unable to broadly compete, mainly due to the lack of suitable data processing software. In this work we describe:<ul><li>A molecular structure-dependent workflow</li><li>The holistic and user-independent processesing of HRMS data</li><li>The automatic quantification of small drug-like molecules</li></ul></li></ul>Q&amp;A roundtable: innovation and data insights with the experts<ul><li>Moderated by: Jamie Wighton, Senior Director LC-MS Research, SCIEX</li><li>Panelists include:<ul><li>Rathna Veeramachaneni, Director, Biopharma LC-MS/MS, KCAS Bio</li><li>Xiaping He, Senior Scientist, Pfizer</li><li>Markus Stöckli, Senior Principal Scientist, Novartis Institutes for BioMedical Research</li><li>Tony Purcell, Professor, Monash University&nbsp;</li><li>Kevin Bateman, Retired Pharmacokinetics, Pharmacodynamics and Drug Metabolism Expert</li></ul></li></ul><blockquote>Moderator: Jamie Wighton (Senior Director LC-MS Research, SCIEX)Jamie joined SCIEX 20 years ago and has held multiple technical and leadership roles throughout his career at SCIEX. &nbsp;Starting out as an engineer in manufacturing operations, Jamie has since led teams in supply chain, product development, and most recently the research and product applications teams within R&amp;D. Prior to joining SCIEX, Jamie worked at JDS Uniphase as an optical test engineer.Jamie holds a B.Sc. in engineering physics from Queen’s University.Presenter: Rathna Veeramachaneni (Director, Biopharma LC-MS/MS, KCAS Bioanalytical)Presenter: Markus Stöckli, Senior Principal Scientist, Novartis Institutes for BioMedical ResearchPresenter: Xiaoping He, Senior Scientst, PfizerPresenter: Tony Purcell, Professor, Monash UniversityPresenter: Kevin Bateman, Retired Pharmacokinetics, Pharmacodynamics and Drug Metabolism Expert</blockquote>

SCIEX summit Day one: Innovation and data insights

Importance of LC-MS in food and environmental testing, pharmaceutical and biopharmaceutical discovery and development and biomedical and omics research.

Day two: Characterization and discovery<ul><li>Characterize and quantify calreticulin (CALR) arginylation using electron-activated top-down proteomics</li><li>Achieve in-depth profiling of metabolites and lipids in biological samples</li><li>Obtain accurate and reliable metabolite identification using electron-based fragmentation (EAD)</li><li>Detect trace amounts of pesticide residues in food by targeted and non-targeted, IDA and SWATH approaches</li><li>Enhance routine characterization of low-abundant sequence variant (SV) through fast and sensitive EAD-DDA</li></ul><h5>Agenda-at-a-glance</h5>Welcome and introduction to characterization and discoveryTop-down characterization of post-translational arginylation using electron activated dissociation (EAD)<ul><li>Learn about our top-down proteomics workflow for the characterization and quantification of calreticulin (CALR) arginylation. MS1 profile and MS2 fragmentation were characterized by EAD. Preferential fragmentation at the CALR N-terminals yielded sufficient c ions facilitating precise localization of the arginylation sites. Learn about:<ul><li>Arginylation regulates CALR degradation and ER function</li><li>EAD is efficient in characterizing N-terminal arginylation</li><li>The workflow sets up the foundation for unbiased top-down activity-based arginylation profiling</li></ul></li></ul>In-depth metabolomics and lipidomics analyses<ul><li>Routine measurement of metabolites and lipids has become a cornerstone of biomedical research. At the MPC, Helmholtz Munich, non-targeted analysis is based on the SCIEX ZenoTOF 7600 for accurate and in-depth analysis and annotation of metabolites and lipids from different biological specimens.<ul><li>Application of Zeno trap enabled non-targeted workflows to large scale metabolomics and lipidomics studies</li><li>Enhanced sensitivity enables deeper profiling of biological samples</li><li>Increased confidence in identifications through comprehensive structural elucidation using Electron activated dissociation (EAD)</li></ul></li></ul>MetID innovations in pharma: exploring new avenues for metabolite structure elucidationTime-of-flight mass spectrometry applications in food science: targeted and non-targeted approaches<ul><li>Time-of-flight mass spectrometry has become a key tool in analytical laboratories involved in food analyses. This instrumentation can be used for both targeted and non-targeted approaches. In this presentation, we will discuss:<ul><li>Overview of practical targeted and non-targeted approaches in food analysis</li><li>Application of a SWATH® approach to the analysis of pesticide residues in food</li><li>Application of IDA approaches in non-targeted food analyses</li></ul></li></ul>Reduce risk and accelerate cell line development with iCIEF-UV/MS technology<ul><li>Guide decisions during cell line development with the Intabio ZT system with more information on how process changes affect cell line and product stability. &nbsp;<ul><li>How to utilize icIEF-UV/MS to identify sequence variants</li><li>How this information can be used to create a mitigation strategy</li><li>What more information in less time means to groups throughout process development</li></ul></li></ul>Q&amp;A roundtable: A deeper look at high-resolution mass spectrometry<ul><li>Moderated by: ose Castro-Perez, Vice President of Product Management, SCIEX</li><li>Panelists include:<ul><li>Tom Lin, Instructor, Washington University in St. Louis</li><li>Michael Witting, Deputy Head Metabolomics and Proteomics Core and Executive Manager Metabolomics, Helmholtz Munich</li><li>Francisco José Díaz-Galiano, Postdoctoral researcher, University of Almería</li><li>Kirsten Nields, Principal Scientist, J&amp;J Innovative Medicines</li><li>Tatjana Talamantes, Senior Product Manager, Accurate Mass, SCIEX</li></ul></li></ul><blockquote>Moderator: Tatjana Talamantes, Senior Product Manager, Accurate Mass, SCIEXTatjana is a Senior Product Manager at SCIEX, overseeing accurate mass systems since 2021. She collaborates with R&amp;D, sales, and marketing teams to ensure effective project execution and portfolio management.Previously, Tatjana was a Product Manager at MOBILion Systems, leading the pre-commercialization of SLIM-based ion mobility instruments. She also has held roles at Thermo Fisher Scientific as a Sr. Vertical Marketing Specialist and Sr. Field Applications Scientist.Tatjana holds a B.A. in chemistry from Austin College and a Ph.D. in biomedical sciences and biochemistry from the University of North Texas Health Science Center.Jamie holds a B.Sc. in engineering physics from Queen’s University.Presenter: Tom Lin, Instructor, Washington University in St. LouisPresenter: Michael Witting, Deputy Head Metabolomics and Proteomics Core and Executive Manager Metabolomics, Helmholtz MunichPresenter: Francisco José Díaz-Galiano, Postdoctoral researcher, University of AlmeríaPresenter: Kirsten Nields, Principal Scientist, J&amp;J Innovative MedicinesPresenter: Tatjana Talamantes, Senior Product Manager, Accurate Mass, SCIEX</blockquote>

SCIEX summit Day two: Characterization and discovery

CIEX summit Day two: Characterization and discovery

Day three: Quantitation and screening<ul><li>Enhanced sensitivity and robustness deliver stringent quantitation for veterinary drug testing for meat</li><li>See how intuitive, compliant-ready SCIEX OS software enables pharmacokinetic parameter monitoring with ease and reliability</li><li>Understand the challenges and best practices for oligoneucleotide analysis by LC-MS&nbsp;</li><li>Discover how exploiting fast acquisition rates can be used to identify and quantify over 2250 fatty-acids lipids</li><li>Hear about the accurate detection and quantitation of trace-lelvel PFAS compounds</li></ul><h5>Agenda-at-a-glance</h5>Welcome and introduction to quantitation and screening&nbsp;&nbsp;&nbsp;&nbsp;Veterinary drug analysis: SCIEX 7500 system vs 7500+ system<ul><li>Biochemie Lab shares their expertise in veterinary drug analysis. With over 25 years of experience and strict adherence to Commission Regulation (EU) No 37/2010, Biochemie Lab processes more than 100,000 samples annually, providing comprehensive food and environmental testing.<ul><li>Learn how Biochemie Lab conducts veterinary drug testing with specialized veterinarians, covering a wide range of analyses, including residual veterinary drugs, anabolic substances, and microbiological tests.&nbsp;</li><li>Discover how they overcome challenges in analyzing complex animal-origin matrices like meat and offal using the SCIEX QTRAP 7500 system.</li><li>Explore their proficiency testing, method validation results, and ask questions directly from leading experts in the field.</li></ul></li></ul>Maximizing analytical potential and navigating changes in the validated laboratory with SCIEX OS software<ul><li>Having the right information available at every stage of the process is vital to bringing safe and effective therapies to market.. SCIEX OS software is a vital component of this process, from discovery to development. See how:<ul><li>Your pharma lab workflows can benefit from SCIEX OS software</li><li>Central Admin Console enables comprehensive audit configurations for full traceability</li><li>Professional services are available to assist in migrating from legacy Analyst software and change control support plansis</li></ul></li></ul>Approaches for the bioanalytical analysis of oligonucleotide therapies<ul><li>Oligonucleotide therapeutics are on the rise in drug development and regulatory submissions. These drugs face challenges with bioanalytical extraction and analytical detection due to their chemical backbone or other stability-enhancing modifications.<ul><li>Learn about bioanalytical challenges and best practices for oligonucleotide analysis</li><li>Hear case studies in the quantitation of oligonucleotide therapies using different mass spectrometry platforms</li><li>Gain insights into improved method development for obtaining validated assays for regulatory evaluations using high-resolution mass spectrometry in early-stage development</li></ul></li></ul>Fast scanning quantitative lipidomics analysis using the SCIEX 7500+ system<ul><li>A panel of &gt;2250 lipids was used to demonstrate the power and capability of the SCIEX 7500+ system to sensitively identify and quantify lipids at the fatty acid level using a multiple reaction monitoring (MRM). HILIC-like chromatography provides class separation to mitigate inter-lipid class isobaric overlap, but means that the speed at which individual MRM transitions are measured is crucial to ensure good coverage and quantitative accuracy.<ul><li>The ~4X faster analytical speed of the SCIEX 7500+ system improves the quantitative performance of a large, broadly targeted lipid panel</li><li>The number of lipid molecular species quantified with %CV &lt; 20 increased 59% during a period of the highest</li><li>MRM concurrency (n = 925) compared to the fastest speed recommended on the SCIEX 7500 system The faster MRM acquisition rates improve peak shapes by increasing the number of data points across the peak and providing better resolution of near-eluting lipid isomers</li></ul></li></ul>From sample collection to data processing - PFAS program at State Hygienic Lab<ul><li>The State Hygienic Lab at University of Iowa had the PFAS program running for couple of years and is accredited and certified by the state, EPA, and UCMR5 program to test for PFAS in water samples. However, testing encompasses different environmental and biological matrices. This presentation will look at the program and focus on:<ul><li>Approaches from sample collection to data processing and reporting.</li><li>Testing for PFAS in water matrices (drinking, raw, well, surface, and groundwater) based on EPA 537.1 and 533 FAS methods.</li><li>New method for PFAS in biological samples.</li></ul></li></ul>Q&amp;A roundtable: &nbsp;quantitation and screening<ul><li>Moderated by: Ian Moore, Sr. Technical Product Manager, Nominal Mass, SCIEX</li><li>Panelists include:<ul><li>Roberto Riccio, Biochemie Lab</li><li>Shane Karnik, Senior Laboratory Director, Aliri Bioanalysis</li><li>Ebru Selen, Biologics Applications Scientist, SCIEX</li><li>Paul Baker, Senior Scientific Liason, Lipidomics and Metabolomics, SCIEX</li><li>Craig Butt, Senior Manager, Scientific Marketing, Applied Markets, SCIEX</li></ul></li></ul><blockquote>Moderator: Ian Moore, Sr. Technical Product Manager, Nominal Mass, SCIEXWith over ten years in product development, Ian is the Senior Technical Product Manager for nominal mass LC-MS/MS systems at SCIEX. He has also served as a Technical Product Manager and Global Technical Marketing Manager. Ian began his SCIEX career as an Application Scientist, focusing on biologics bioanalysis and DiscoveryQuant software validation.Before SCIEX, Ian was the Lead Analytical Scientist at Custom Biologics, overseeing LC-MS/MS method development and clinical trial analysis. He also served as a Senior Scientist at Affinium Pharmaceuticals, focusing on metabolic stability profiling and enzyme inhibition assays.Ian holds a postdoctoral position at McMaster University, specializing in antibiotic resistance and enzyme inhibitor screeningPresenter: Roberto Riccio (Biochemie Lab)Presenter: Shane Karnik (Senior Laboratory Director, Aliri Bioanalysis)Presenter: Ebru Selen (Biologics Applications Scientist, SCIEX)Presenter: Paul Baker (Senior Scientific Liason, Lipidomics and Metabolomics, SCIEX)Presenter: Craig Butt (Senior Manager, Scientific Marketing, Applied Markets, SCIEX)</blockquote>

SCIEX summit Day three: Quantitation and screening

Metabolomics, crucial for understanding biological interactions, faces challenges due to a lack of standardized protocols. Addressing this, the biocrates AbsoluteIDQ p400 HR kit offers a ready-to-use, quantitative protocol targeting 408 metabolites across 11 compound classes and includes calibration, internal standards, and quality controls.This webcast will describe how use of this targeted quantitative approach has now been validated for the Thermo Scientific Orbitrap Exploris family of mass spectrometers. Assessment using NIST SRM 1950 and human plasma samples demonstrates accuracy and reproducibility. Its applications span high-throughput analyses for large cohorts, drug discovery, and biomarker research, notably in neuroscience and cancer.You will learn:<ul><li>How targeted metabolomics can be applied on high resolution instruments</li><li>How standardization in metabolomics improves reproducibility across experiments and laboratories</li><li>How absolute quantification aids in data interpretation</li></ul><blockquote>Presenter: Stephen Dearth (Senior Applications Specialist, biocrates life sciences)Stephen Dearth is a senior applications specialist at biocrates life sciences ag, specializing in LC-MS-based targeted metabolomics. He has over 10 years of experience in the life sciences and has been with biocrates since 2017 after completing his PhD in chemistry with a focus on untargeted metabolomics and data analysis at the University of Tennessee.Moderator: Nikki Forrester (Freelance science, writer and editor)Nikki Forrester is a science journalist who covers biology, natural history, climate, and the culture of academic research. She earned a Ph.D. in ecology and evolutionary biology in 2019.</blockquote>

ThermoFisher Scientific: Quantitative metabolomics with validated standard protocols on high-resolution mass spectrometers

Quantitative metabolomics with validated standard protocols on high-resolution mass spectrometers

Targeted quantitative approach has now been validated for the Thermo Scientific Orbitrap Exploris family of mass spectrometers.

Quantitative metabolomics on HRMS

Food allergies are a public health and regulatory challenge, with an estimated 1–2% of adults affected by food allergies. Risk analysis and management of allergens within the food and beverage industry rely on accurate allergen analysis.High-performance liquid chromatography high-resolution mass spectrometry (HPLC-HRMS) could be the future of food allergen analysis.In this webinar, our expert speaker will discuss how HPLC-HRMS can detect a wide range of allergens in a single run, reducing the time and effort involved in food analysis. He’ll also highlight how integrating HPLC with HRMS approaches enhances accuracy and makes allergen detection more reliable, ensuring robust food safety and compliance with regulatory standards.<h4>Attend this webinar to:</h4><ul><li>Learn how to multiplex allergen detection &nbsp;</li><li>Improve the accuracy and speed of your food analysis &nbsp;</li><li>Discover a complete workflow including sample preparation and data analysis</li></ul><blockquote>Presenter: Prof. Jens Brockmeyer (Head of Department, Food Chemistry, University of Stuttgart, Germany)</blockquote>

Technology Networks: Moving Towards the Next Generation of Food Allergen Analysis

Moving Towards the Next Generation of Food Allergen Analysis

How HPLC-HRMS can detect a wide range of allergens in a single run, reducing the time and effort involved in food analysis.

<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 #7: Quantification for Targeted Analysis | F&amp;E Summer School - Day 2 - Module 3</h3>MS Quan is an application in the waters_connect™ for Quantitation software platform that is designed to streamline the LC-MS/MS data processing and review with innovative workflows, data visualization and data navigation. The MS Quan application’s main workflows and overarching features such as task-oriented workflow, batch-level review, and exception-focused review are introduced and illustrated with a PFAS analysis dataset.<h5>What you'll learn:</h5><ul><li>How to create processing method</li><li>Data review with exception focus review</li><li>Compare data and evaluate peak integration</li><li>Export and report of final results</li></ul><blockquote>Presenter:&nbsp;Helge Grunwald (Sr Sales Applications Chemist, Waters Corporation)Helge is part of the Customer Success team at Waters with a focus on LC-MS/MS application and sales support. He works in this role for more than 4 years and gained experience in previous roles as project manager at Intertek and method developer at Basilea Pharmaceutica after he finished his Master of Science in Life Science at FH Nordwestschweiz.</blockquote>

Waters Corporation: The Waters 2024 Virtual Summer School

Quantification for Targeted Analysis

The MS Quan application’s main workflows and overarching features are introduced and illustrated with a PFAS analysis dataset. 

<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 #9: PFAS in Food | F&amp;E Summer School - Day 3 - Module 1</h3>The European Commision published for the first time maximum levels for the so-called “EU 4” PFAS (PFHxS, PFOS, PFOA and PFNA) in eggs, meat and fish with Regulation EU 2023/915. This was an expected result of EFSA’s letter of concern on those 4 PFAS and labs reacted accordingly. A more challenging task came with the EURL PFAS Guidance Document and a bit later with the Recommendation EU 2022/1431. The target LOQs for the EU 4 PFAS were set at 0.001 µg/kg in fruits, vegetables and babyfood. We will discuss the successful method implementation from sample preparation to final report and hear real-life experiences from our guest speaker Victoria Erdely (Eurofins GfA) and Katharina Rund (EURL PFAS).<h5>What you'll learn:</h5><ul><li>How to reach lowest levels of PFAS in food and work according to Recommendation EU 2022/1431 using Xevo TQ Absolute in combination with UniSpray ion source</li><li>How LC method development on Premier LC gives you the widest PFAS panel and separates interferences.</li><li>Tips &amp; tricks from the demo lab to avoid PFAS contamination, implement new analytes, speed up data processing, and keep best performance of your system</li><li>About a special PFAS training to help you implement the method in the lab.</li></ul><blockquote>Presenter:&nbsp;Dr. Sara Stead (Consulting Scientist, Food and Environmental, Scientific Operations, Waters Corporation)In her current position, Sara is a Principal Sales Application Chemist specializing in food and environmental LC-MS/MS based applications within the Waters UK and Ireland demo laboratory. Sara has worked in F&amp;E analysis with various research interests including the development of both multi-residue HRMS screening and targeted LC/GC MS based methods for the past 25 years in both the government and private sectors. ​Prior to joining Waters Sara was employed as a Lead Scientist at the Food and Environment Research Agency (FERA, Defra, UK) for 14 years. Sara has participated in EU Food and Veterinary Office (FVO) audit inspections, was an expert on behalf of the International Atomic Energy Agency (IAEA) and a member of the EuroResidue conference scientific committee.Presenter:&nbsp;Dr. Stuart Adams (Principal Scientist, Market Development, Food and Environmental Applications, Europe, Waters Corporation)Stuart has been developing methods for the determination of contaminants in food and the environment for over 17 years and has been with Waters Corporation since 2018. Stuart's previous role was as a senior analytical chemist at Fera (the UK’s National Reference Laboratory) and moved to Waters to focus on application development in the European region. He now serves as the attached scientist to the European Market Development team responsible for the food and environmental application areas. In his role, he works with customers to understand their analytical challenges and helps address them with Waters technologies.Presenter:&nbsp;Victoria Erdely (Head of Department - Method and Instrument Support, Eurofins GfA)Presenter:&nbsp;Dr. Katharina Rund (Food Chemist, EU Reference Laboratory for halogenated POPs in Feed and Food)</blockquote>

PFAS in Food

We will discuss the successful method implementation from sample preparation to final report and hear real-life experiences.

<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 #10: PFAS Analysis in Drinking, Ground, and Surface Water | F&amp;E Summer School - Day 3 - Module 2</h3>Analysis of PFAS is an essential part of water testing programs and becoming a regular requirement for monitoring in environment and food sources. As regulations, like the EU Drinking Water Directive, the EU Groundwater Directive, and the EU Water Framework Directive, have been updated or are in the process for an update, the requirements for method sensitivity have become more demanding. Whilst concentration levels go down, direct injection methods are increasingly desirable to laboratories carrying out routine analysis of PFAS where analyte preconcentration is not deemed necessary or required. They have a simple sample preparation method, which not only reduces the opportunity for contamination and error but speeds up analysis time and the requirements for large volumes of samples. This can provide labs with a higher throughput of samples and lower analysis costs.Dorrit Griesshaber from the Office for Environment and Energy in Basel (SZ) and Jenny Davies from Element Materials Technology in Flinshire (UK) will give insights how the analysis of PFAS in environmental samples works in routine testing labs.<h5>What you'll learn:</h5><ul><li>How to reach lowest levels of PFAS and work according to EU regulation using Xevo TQ Absolute in combination with UniSpray ion source,</li><li>LC method development on Premier LC and system modification for direct injection with large volume,</li><li>Tips &amp; tricks from the demo lab to avoid PFAS contamination, implement new analytes, speed up data processing, and keep best performance and</li><li>A special PFAS training to help you implement the method in the lab.</li></ul><blockquote>Presenter:&nbsp;Dr. Sara Stead (Consulting Scientist, Food and Environmental, Scientific Operations, Waters Corporation)Presenter:&nbsp;Aron Dekkers (Sales Application Chemist, Waters Corporation)Aron is part of the Customer Success team at Waters BeNeLux with a focus on Food &amp; Environmental LC-MS/MS applications and sales support. His special interest areas are PFAs and pesticides. He works in this role for more than 4 years. Aron finished his B.S. in Chemistry at Fontys Eindhoven (NL).Presenter:&nbsp;Dorrit Griesshaber (Amt für Umwelt und Energy (AUE))Presenter:&nbsp;Jenny Davies (Technical Director, Element Materials Technology)</blockquote>

PFAS Analysis in Drinking, Ground, and Surface Water

We will give insights how the analysis of PFAS in environmental samples works in routine testing labs. 

LCMS webinars focusing on LC/MS/MS - page 37