<p><strong>When I think about what it takes to keep a high-performing MS laboratory running—especially those dealing with tight timelines, strict regulations, and ever-expanding datasets—I’m reminded that the software we rely on isn’t just a tool. It’s the backbone of our workflows, our decisions, and ultimately, our results.</strong></p><p>Whether you’re in pharma, environmental testing, or food safety, managing the complexity of targeted mass spectrometry workflows while maintaining accuracy, compliance, and efficiency requires a lot of work.</p><p>That’s where a purpose-built solution makes a difference. I’ve worked closely with labs that are navigating these challenges—and from the many conversations and experiences, I put together five main capabilities you should look for in your software when it comes to targeted MS quantitation:</p><h3><strong>1. Simplified data and workflow management</strong></h3><p>Too many labs are still relying on disconnected systems or folder-based setups that can lead to inconsistent methods and reports. When utilizing modern software solutions, everything—methods, templates, data, reports—can be centrally managed, reducing errors and training time while ensuring everyone is working from the same validated workflows.</p><p>It’s a big plus if the software also supports multi-consensus reporting, making it easy to compare results across sequences and analyses for greater confidence in the data. By packaging complete workflows and setting predefined views, labs can streamline routine operations and ensure method repeatability, so anyone can run the analysis reliably and consistently.</p><h3><strong>2. Controlled access in and out of the lab</strong></h3><p>Many labs are still tied to legacy setups that make remote work challenging. Researchers often rely on standalone workstations that store data locally, making it hard to access critical results when off-site. Transferring data via USB drives or external hard disks not only adds inefficiency, but it can also raise serious security concerns. These outdated practices slow down collaboration and increase the risk of data loss or breaches.</p><p>Hybrid work is here to stay. With the ability to control and access instruments and data, users can securely set up runs, review results, and manage workflows from anywhere. You’re no longer tied to a specific bench, workstation, or even building. Productivity doesn’t have to stop when you step out of the lab.</p><p><i>“Managing all our instruments and work with data remotely via a centralized server means we don’t need to be in the laboratory to access our data.” – Dr. Kayleigh Arthur, Owlstone Medical Ltd.</i></p><h3><strong>3. It’s built for MS workflows</strong></h3><p>Whether you’re running triple quads, high-res accurate mass, or both—life’s much easier when working with software solutions that give you native instrument control and deep integration for targeted workflows. That includes support for MSⁿ, intact mass deconvolution, spectral libraries, and high-throughput quantitation.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Fisher_Scientific_5_Things_to_Consider_When_Selecting_Software_for_Targeted_MS_Quantitation_9e5e9dc842.jpg" alt="Thermo Fisher Scientific: 5 Things to Consider When Selecting Software for Targeted MS Quantitation." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Fisher_Scientific_5_Things_to_Consider_When_Selecting_Software_for_Targeted_MS_Quantitation_9e5e9dc842.jpg 245w," sizes="100vw" width="1536" height="411"></p><p>Just as important is what happens after data acquisition. Integrated, built-in reporting capabilities—paired with customizable reporting options—should make it easy to flag results and automate the necessary calculations, all within the software. You need a powerful combination that can streamline review and ensures consistency across analyses.</p><h3><strong>4. Scalability</strong></h3><p>From small bioanalytical teams to global enterprises, can it be scaled up or down without the need for reinstallation or manual data transfer? It should be built to handle complex, multi-site deployments with ease.</p><p>Add to that network resilience, automated data protection, and centralized updates—and you’ll get a system designed to grow with your organization.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Fisher_Scientific_5_Things_to_Consider_When_Selecting_Software_for_Targeted_MS_Quantitation_2_8ec325678b.jpg" alt="Thermo Fisher Scientific: 5 Things to Consider When Selecting Software for Targeted MS Quantitation." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Fisher_Scientific_5_Things_to_Consider_When_Selecting_Software_for_Targeted_MS_Quantitation_2_8ec325678b.jpg 245w," sizes="100vw" width="1200" height="660"></p><article><div><h3><strong>5. Stress-free compliance</strong></h3><p>Let’s face it, if you have to do it, compliance is non-negotiable, but it can be time-consuming. The system should include built-in features that support GxP, 21 CFR Part 11, and audit readiness—like audit trails, version control, and detailed user management.</p><p>The ability to query and interrogate data within the system would ensure that data integrity requirements are met, delivering full traceability, and verification of data throughout its lifecycle. Your QA team will be very pleased!</p><h3><strong>Conclusion</strong></h3><p>Managing targeted MS quantitation shouldn’t feel like assembling a puzzle with missing pieces. A modern software should bring together everything you need—scalable infrastructure, powerful MS data tools, and built-in compliance features—into one cohesive solution. It must support your science, your team, and your business goals.</p><p>If you’re ready to rethink how your lab handles MS data, this is the right time to explore what’s possible.</p><blockquote><p>Join our <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/webinar/5232"><strong>upcoming webinar</strong></a> to learn about networked software for MS labs.</p><p><strong>Visit us on&nbsp;</strong><a target="_blank" rel="noopener noreferrer" href="https://www.linkedin.com/showcase/72003132/admin/dashboard/"><strong>LinkedIn:</strong></a>&nbsp;#targetedquantitation #compliance #massspectrometry #control</p></blockquote></div></article><section><blockquote><h4><strong>Laercio Fernandes</strong></h4><p>Laércio Fernandes is a Product Marketing Manager for software at Thermo Fisher Scientific. With a background rooted in analytical chemistry, Laércio has over 20 years of experience in the analytical field with a focus on chromatography instrumentation, enterprise software and compliance. His background in sales and support has enabled him to have a good overview and understanding of different processes and challenges that laboratories may face, which has allowed him to better support our customers in order to improve their workflows and productivity.</p></blockquote></section>

5 Things to Consider When Selecting Software for Targeted MS Quantitation

<p><strong>At the forefront of global anti-doping efforts, the Laboratoire Anti-Dopage Français (LADF) plays a critical role in ensuring fair play and integrity in elite sports. We spoke with Dr. Magnus Ericsson, Director of LADF and a leading expert in analytical chemistry, to explore how the lab detects banned substances, manages high-throughput workflows, and leverages advanced Thermo Fisher Scientific technologies to stay ahead of constantly evolving challenges in anti-doping science.</strong></p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Fisher_Scientific_Inside_Laboratoire_Anti_Dopage_Francais_LADF_An_Interview_with_Director_Dr_Magnus_Ericsson_6aca8272d5.jpg" alt="Thermo Fisher Scientific: Inside Laboratoire Anti-Dopage Français (LADF): An Interview with Director Dr. Magnus Ericsson" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Fisher_Scientific_Inside_Laboratoire_Anti_Dopage_Francais_LADF_An_Interview_with_Director_Dr_Magnus_Ericsson_6aca8272d5.jpg 245w," sizes="100vw" width="1024" height="512"></p><article><div><h3><strong>Screening and confirmation: A rigorous two-step approach</strong></h3><p>Every year, LADF analyzes tens of thousands of biological samples using a workflow aligned with World Anti-Doping Agency (WADA) guidelines. This two-step process—screening and confirmation—forms the backbone of modern doping analysis.<br><br>During the screening phase, high-throughput, non-targeted assays detect a broad spectrum of compounds. This aligns with recent advancements in mass spectrometry that allow LC-HRAM (high-resolution accurate mass) systems to scan for hundreds of substances in a single run, ensuring rapid and comprehensive coverage of the WADA Prohibited List <sup>(1)</sup>.<br><br>Suspicious samples then undergo confirmation testing using validated targeted methods that meet WADA’s stringent sensitivity and specificity criteria. LADF employs the <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/485"><strong>Thermo Scientific TSQ 9610 Triple Quadrupole GC-MS/MS system</strong></a> for this task. Introduced in 2023, this triple quadrupole instrument has already supported the analysis of over 40,000 urine samples, ensuring reliable confirmatory data.<br><br><i>“The TSQ 9610 mass spectrometer has helped us to improve our workflow in the lab,”</i> says Dr. Ericsson. <i>“We started using it in 2023 and today we have analyzed more than 40,000 samples… with great success.”</i><br><br>Implementation of <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/77"><strong>Thermo Scientific TraceFinder software</strong></a> has also enabled seamless software continuity with LADF’s existing LC-MS and GC-MS platforms—minimizing training needs and ensuring consistent operations.</p><h3><strong>Unlocking historical insights with retrospective analysis</strong></h3><p>Modern anti-doping labs benefit not just from real-time detection but also from retrospective analysis, enabled by HRAM technology. LADF leverages the high-resolution <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/403"><strong>Thermo Scientific Orbitrap Exploris 120 mass spectrometer</strong></a> to re-mine stored HRAM data and search for newly -banned substances.<br><br>This capability aligns with a broader trend in doping control. HRAM instruments now routinely provide resolution &gt;60,000 FWHM and mass accuracy &lt;2 ppm, allowing researchers to revisit past datasets and identify emerging doping agents without reanalyzing physical samples (1).<br><br><i>“Working with high-resolution mass spectrometry, we have the possibility to go back and search in previously analyzed data,” </i>Dr. Ericsson explains.<br><br>Retrospective analysis is becoming increasingly vital as WADA continues to expand its list of monitored substances.</p><h3><strong>Speeding up turnaround times without sacrificing accuracy</strong></h3><p>During major competitions, laboratories are under intense pressure to deliver results rapidly. LADF tackles this challenge using <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/742"><strong>Thermo Scientific Vanquish Duo UHPLC</strong></a> paired with the Orbitrap Exploris 120 mass spectrometer, enabling parallel workflows and multiplexed analyses in 96-well formats.<br><br><i>“We are able to save maybe a couple of hours of time. And this is a huge benefit for us,”</i> notes Dr. Ericsson.<br><br>Recent advances support this approach. New UHPLC and HRAM technologies allow scan-to-scan polarity switching at &gt;1 Hz, making it possible to detect a wide array of acidic and basic substances simultaneously—significantly speeding up comprehensive screening workflows <sup>(1)</sup>.</p><h3><strong>Building toward a one-stop shop</strong></h3><p>LADF aims to become a true “one-stop shop” for anti-doping services—mirroring Thermo Fisher Scientific’s role as their trusted, all-in-one partner for laboratory technologies by consolidating their analytical infrastructure under a single provider.<br><br><i>“It’s nice to have a one-stop shop… which means that you work mostly with one major provider,” </i>says Dr. Ericsson.<br><br>Thermo Fisher Scientific has delivered leading technologies for the analysis of performance-enhancing drugs and other prohibited substances for more than a quarter century. In line with its commitment to advance the field, the technologies the company offers bolster the analytical arsenal of doping control laboratories, enabling them to provide multiple perspectives to enhance the reliability of results.<br><br>This strategic alignment not only reduces system fragmentation and compatibility issues but also enables rapid method implementation and consistent training across staff. Such standardization is key as doping tests grow more complex, involving both small molecules and peptide-based substances.</p><h3><strong>Looking ahead: The future of anti-doping analysis</strong></h3><p>As doping methods evolve, so must detection technologies. LADF continues to invest in instruments that deliver robustness, low maintenance, and ultra-sensitivity.<br><br><i>“It’s the sensitivity and the selectivity… and the possibility to increase the selectivity by doing, for instance, different MS/MS experiments,”</i> says Dr. Ericsson.<br><br>The industry trend supports this need. New approaches like stable isotope-labeled (SIL) internal standards, supercritical fluid chromatography (SFC), and top-down proteomics with Thermo Scientific Orbitrap instruments are being developed to quantify complex peptides and detect gene doping or biologics <sup>(1)</sup>.<br><br>In addition, growing concerns around unintentional doping—via contaminated supplements, food, or even environmental exposure—are pushing labs to adopt even higher sensitivity assays and more advanced data interpretation protocols <sup>(1)</sup>.<br><br>With a clear vision and cutting-edge technology, LADF is not only keeping pace with modern anti-doping demands but also setting a gold standard for scientific excellence in sport. Discover <a target="_blank" rel="noopener noreferrer" href="https://www.thermofisher.com/content/lifetech/global/en/home/industrial/forensics/antidoping.html">Thermo Fisher Scientific’s anti-doping solutions</a> and <a target="_blank" rel="noopener noreferrer" href="https://view.highspot.com/viewer/be96860291ab6345fc58cc95d9bc3156">watch Dr. Ericsson’s complete testimonial here.</a></p><h3><strong>Additional resources</strong></h3><ul><li>Video – <a target="_blank" rel="noopener noreferrer" href="https://www.youtube.com/watch?v=-8zRtsRkAcU">Mass Spectrometry Enables Top WADA Lab to Beat the Cheats: Athlete Doping Control</a></li><li>BBC Video – <a target="_blank" rel="noopener noreferrer" href="https://www.bbc.com/storyworks/connecting-the-dots/thermo-fisher">How can technology maintain sports integrity?</a></li><li>Testimonial – <a target="_blank" rel="noopener noreferrer" href="https://www.youtube.com/watch?v=mi1VHutyqPA">LCH Ludovic Bailly-Chouriberry Testimonial video for TSQ Altis Plus MS</a></li><li><a target="_blank" rel="noopener noreferrer" href="https://assets.thermofisher.com/TFS-Assets/CMD/Technical-Notes/tn-000304-ms-testosterone-human-serum-faims-tn000304-en.pdf">TN000304 – Analysis of testosterone from human serum using FAIMS technology</a></li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/tn_001896_gc_ms_gc_ms_ms_tsq_9610_steroids_urine_tn001896_na_en_d1fd813050/tn-001896-gc-ms-gc-ms-ms-tsq-9610-steroids-urine-tn001896-na-en.pdf">TN001896 – Staying ahead of regulations for the analysis of steroids in urine with GC-MS/MS</a></li></ul><blockquote><p><strong>Visit us on&nbsp;</strong><a target="_blank" rel="noopener noreferrer" href="https://www.linkedin.com/showcase/72003132/admin/dashboard/"><strong>LinkedIn:</strong></a>&nbsp;#Antidoping, #LADF, #WADA, #SportsIntegrity</p></blockquote></div></article><section><blockquote><h4><strong>Ema Ruzic</strong></h4><p>Vertical Marketing Manager, Chromatography and Mass Spectrometry Division (CMD)</p></blockquote></section>

Inside Laboratoire Anti-Dopage Français (LADF): An Interview with Director Dr. Magnus Ericsson

<p><strong>Our Library never stops expanding. What are the most recent contributions to LabRulezLCMS Library in the week of 10th November 2025? Check out new documents from the field of liquid phase, especially HPLC and LC/MS techniques!</strong></p><blockquote><p><span style="font-size:20px;">👉 </span><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library"><span style="font-size:20px;"><strong>SEARCH THE LARGEST REPOSITORY OF DOCUMENTS ABOUT LCMS AND RELATED TECHNIQUES</strong></span></a></p></blockquote><blockquote><p><strong>👉 Need info about different analytical techniques?</strong> Peek into <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library"><strong>LabRulezGCMS</strong></a> or <a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/library"><strong>LabRulezICPMS</strong></a> libraries.</p></blockquote><p>This week we bring you application notes by <strong>Agilent Technologies,</strong> <strong>Shimadzu </strong>and<strong> Waters Corporation</strong> and poster by <strong>Thermo Fisher Scientific!</strong></p><h3><strong>1. Agilent Technologies: Feed Injection at Elevated Pressure Using the Agilent 1290 Infinity III Hybrid Multisampler</strong></h3><p><strong>Optimization of a multipesticide method for the highest sensitivity through feed injection</strong></p><ul><li>Application note</li><li><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/te_feed_injection_multipesticide_1290_infinityiii_hybrid_5994_8478en_agilent_f070801ff2.pdf"><strong>Full PDF for download</strong></a></li></ul><p>Modern analytical methods for the determination of pesticide residues are based on multipesticide methods capable of determining hundreds of pesticides in a sample in one analytical LC/MS/MS run. For chromatographic separation of these pesticides, modern separation columns are used. Their dimensions are typically 2.1 × 150 mm, filled with 1.9&nbsp;µm particle size material. This requires that the LC can work at high pressures up to 1300 bar. The Agilent 1290 Infinity III Hybrid Multisampler can operate within this pressure range. In addition, the Hybrid Multisampler can work in two different modes, the classic flow through mode and the Agilent Feed Injection mode. Feed Injection mode helps to prevent peak broadening and splitting effects as they can occur with the classic flow through mode for injection of samples in solvents with high elution strength and higher injection volumes.</p><h4><strong>Experimental</strong></h4><h5><strong>Instrumentation</strong></h5><ul><li>Agilent 1290 Infinity III High-Speed Pump (G7120A)&nbsp;</li><li>Agilent 1290 Infinity III Hybrid Multisampler (G7137B)&nbsp;</li><li>Agilent 1290 Infinity III MCT (G7116B)&nbsp;</li><li><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library?mainauthorItems=10&amp;search=Ultivo+Triple+Quadrupole+LC%2FMS+"><strong>Agilent Ultivo Triple Quadrupole LC/MS </strong></a>with Agilent Jet Stream source&nbsp;</li></ul><h5><strong>Software&nbsp;</strong></h5><ul><li><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library?mainauthorItems=10&amp;search=MassHunter+Acquisition+Software"><strong>Agilent MassHunter Acquisition Software</strong></a> (v. 12.2)&nbsp;</li><li><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library?mainauthorItems=10&amp;search=MassHunter+Qualitative+Analysis"><strong>Agilent MassHunter Qualitative Analysis Software</strong></a> (v. 12.0)&nbsp;</li><li><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library?mainauthorItems=10&amp;search=MassHunter+Quantitative+Analysis"><strong>Agilent MassHunter Quantitative Analysis Software</strong></a> (v.&nbsp;12.1)&nbsp;</li></ul><h5><strong>Column&nbsp;</strong></h5><ul><li><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library?mainauthorItems=10&amp;search=InfinityLab+Poroshell+120+Phenyl-Hexyl"><strong>Agilent InfinityLab Poroshell 120 Phenyl-Hexyl</strong></a>, 2.1 × 150 mm, 1.9 µm (part number 699675-912)</li></ul><h4><strong>Results and discussion&nbsp;</strong></h4><p>Calibration curves for a multipesticide method were acquired to demonstrate the possible improvement of peak shape and the lower limits of quantification (LOQ) using Agilent Feed Injection mode in comparison to classical flow through injection mode. This method comprised approximately 120&nbsp;pesticide compounds measured by dynamic MRM. The separation was performed on a 150 mm length column. With the chosen solvents and flow rate, a pressure range above 1000&nbsp;bar was necessary. The calibration curves were acquired for concentrations down to 0.02 ppb (20 ppt), and each calibration point was measured three-fold. The concentrations of the calibration solutions were prepared by dilution using the strong-eluting solvent acetonitrile and injected directly by both injection modes with different injection volumes. An example chromatogram showing the elution pattern for the MRM transitions is displayed in Figure 1.</p><h4><strong>Conclusion&nbsp;</strong></h4><p>This technical overview demonstrates the use of the Agilent Feed Injection mode available with the Agilent 1290 Infinity III Hybrid Multisampler in comparison to the classical flow through injection mode for the analysis of pesticides by a multipesticide method. We demonstrated that the use of Agilent Feed Injection mode improves the obtained peak shape for injection of samples dissolved in high elution strength solvent compared to classical flow through mode. With the improved peak shape obtained by Feed Injection mode, signal to noise ratios were improved, resulting in higher sensitivity. Due to retained peak shape, no manual interaction for peak integration was necessary when using feed injection.</p><h3><strong>2. Shimadzu: Automatic Optimization of Sample Solvent Composition for Achieving Sharp Peak Shapes</strong></h3><ul><li>Application note</li><li><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/an_01_00938_en_c0f4de1265.pdf"><strong>Full PDF for download</strong></a></li></ul><h4><strong>User Benefits</strong></h4><ul><li>The automatic pretreatment function integrated into the autosampler enables efficient optimization of sample solvent composition, which can be automatically adjusted during analysis.</li><li>The desired composition of sample solvent can be easily specified via the LabSolutionsTM MD interface.</li></ul><p>In LC analysis, the composition of the sample solvent is critical for achieving proper peak shape. If the sample solvent is a stronger eluting solvent than the mobile phase, sample band condensation at the column inlet may be insufficient, leading to sample band broadening. For instance, increasing the organic solvent ratio in the sample solvent to dissolve low-polar compounds may deteriorate the peak shapes of early-eluting compounds in reversed-phase chromatography. Therefore, determining the optimal ratio of organic solvent in the sample solvent is essential. However, manually preparing multiple solvent compositions is extremely time-consuming. The automatic pretreatment function of the autosamplers (<a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library?mainauthorItems=1&amp;search=Nexera+X3"><strong>Nexera series</strong></a>), in combination with the method development support <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library?mainauthorItems=1&amp;search=LabSolutions+MD"><strong>software LabSolutions MD</strong></a>, enables consecutive analyses using different sample solvent compositions without manual intervention. This allows evaluation of the effect of sample solvent composition on peak shape while significantly reducing the labor involved in optimization. In this study, we demonstrate the automated determination of the optimal sample solvent composition using metoclopramide, a small-molecule drug, as a model compound.</p><h4><strong>Automatic Pretreatment Function</strong></h4><p>The automatic pretreatment function integrated into the autosampler enables drawing and ejecting specified volumes of reagents and solvents from any vial, as well as mixing them within the needle. As an example, Fig. 1 illustrates the procedure for automatically adjusting the water-to-methanol ratio in the sample solvent using this function. The autosamplers (Nexera series) supports up to three rinsing solvents via the multi-rinse function, and in this procedure, methanol and water were supplied from these rinsing lines. By modifying the "methanol eject volume" (2) and “water eject volume” (3) in Fig. 1, sample solvents with desired methanol-to-water ratios can be automatically prepared. In addition, adjusting the “sample drawing volume” (1) allows for not only changing the sample solvent composition but also diluting the sample solution to a specified concentration.</p><h4><strong>Analytical Conditions and Target Compounds</strong></h4><p>A 1000 mg/L solution of metoclopramide, a small-molecule drug, was prepared in 100% methanol as a model sample. The water content in the sample solvent was then varied from 0% to 90% in 10% increments (A 10-fold dilution was applied during automatic sample solvent preparation), and its effect on peak shape was evaluated under the analytical conditions shown in Table 1. By simply specifying the desired water content on the LabSolutions MD interface (red frame in Fig. 2), the autosampler’s automatic pretreatment function adjusts the sample solvent composition during consecutive analyses. This eliminates the need for manual preparation of multiple solvent mixtures, significantly reducing the workload involved in optimizing sample solvent composition for ideal peak shapes.</p><h4><strong>Conclusion</strong></h4><p>Optimizing the composition of the sample solvent is essential for achieving appropriate peak shapes. However, manual preparation of multiple solvent compositions is time-consuming. The automatic pretreatment function of the autosampler, in combination with LabSolutions MD, enables consecutive analyses with automatic variation of the sample solvent composition. This significantly reduces the effort required for optimization. Since the optimal sample solvent composition depends on both the physicochemical properties of the analyte and the mobile phase conditions, optimization is necessary for each sample. These tasks, however, can be greatly reduced by utilizing the automatic pretreatment function.</p><h3><strong>3. Thermo Fisher Scientific: Improving selectivity and sensitivity of lipid mediator analyses by coupling nano-flow chromatography with the Stellar mass spectrometer</strong></h3><ul><li>Poster</li><li><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/po_improving_selectivity_sensitivity_lipid_mediator_analyses_po_en_c38bc37825.pdf"><strong>Full PDF for download</strong></a></li></ul><p>Lipid mediators play crucial roles in regulating inflammation and maintaining tissue homeostasis. However, their quantification in biological samples is difficult due to low concentrations (ppt–ppb range), chemical instability, and structural similarity. Conventional LC-MS/MS methods using high-flow UHPLC and triple quadrupole mass spectrometers require extensive optimization of SRM transitions for each analyte. This study introduces a <strong>nano-flow LC-MS workflow</strong> combining the <strong>Thermo Scientific Vanquish Neo UHPLC system</strong> with the <strong>Thermo Scientific Stellar mass spectrometer</strong>, aiming to improve analytical sensitivity and selectivity while reducing solvent and sample consumption.</p><h4><strong>Experimental</strong></h4><p>Lipid mediator standards (from Cayman Chemical) were analyzed using two chromatographic configurations: a <strong>nano-flow method</strong> (500 nL/min) with the <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/398"><strong>Vanquish Neo UHPLC</strong></a> and a <strong>high-flow method</strong> (300 µL/min) using the <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/744"><strong>Vanquish Horizon UHPLC</strong></a>. Both setups were coupled either to the <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1149"><strong>Stellar MS</strong></a> or the <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/404"><strong>TSQ Altis Plus triple quadrupole MS</strong></a>. The Stellar instrument features a <strong>dual-pressure linear ion trap</strong> and <strong>ion routing multipole</strong>, enabling both <strong>HCD (higher-energy collisional dissociation)</strong> and <strong>CID (collision-induced dissociation)</strong> fragmentation. Parallel reaction monitoring (PRM) was employed instead of SRM, allowing simultaneous detection of multiple transitions. Data were processed using <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/77"><strong>Thermo Scientific TraceFinder</strong></a> software with internal standards and calibration curves ranging from 0.0001 ppb to 100 ppb.</p><h4><strong>Results</strong></h4><p>The nano-flow Stellar method achieved superior sensitivity and selectivity compared with the high-flow methods on both Stellar and TSQ Altis Plus systems. Limits of quantitation (LOQ) reached the <strong>low-ppt range</strong>, while maintaining fast analysis times (&lt; 30 min) and requiring less than 20 µL of solvent per sample. Chromatograms of key eicosanoids such as <strong>15(S)-HETE</strong>, <strong>12(S)-HETE</strong>, and <strong>5(S)-HETE</strong> demonstrated higher signal intensity and improved peak shapes under nano-flow conditions. Calibration curve reproducibility and scan density (&gt; 10 scans per peak) confirmed reliable quantitative performance.</p><h4><strong>Conclusion</strong></h4><p>Coupling <strong>nano-flow chromatography</strong> with the <strong>Stellar mass spectrometer</strong> provides a powerful workflow for targeted lipid mediator analysis, significantly enhancing both selectivity and sensitivity compared with conventional high-flow LC-MS/MS. The system’s <strong>PRM capability</strong>, <strong>dual-fragmentation flexibility</strong>, and <strong>low-volume solvent use</strong> make it a robust and cost-effective solution for biological and clinical lipidomics, capable of quantifying trace-level lipid mediators efficiently and reproducibly.</p><h3><strong>4. Waters Corporation: Investigating Drug Metabolism of Methapyrilene Within a Rat Model Using a Data Dependent Acquisition Workflow with the Xevo MRT Mass Spectrometer</strong></h3><ul><li>Application note</li><li><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/720009001_en_c11ab3b6b7.pdf"><strong>Full PDF for download</strong></a></li></ul><h5><strong>Benefits&nbsp;</strong></h5><ul><li>Demonstration of the Waters™ Xevo™ MRT Mass Spectrometer (MS) workflow for the analysis of urine extracts from a drug dosed study, involving methapyrilene.</li><li>Data dependent acquisition (DDA) has been used for data collection, providing highly informative fragmentation data to confidently identify drug metabolites of interest.</li><li>Combining a DDA approach with high-throughput chromatography is shown to consistently yield high quality spectra, providing highly confident compound identifications.</li><li>A seamless workflow allowing drug metabolites to be confidently identified is demonstrated with the UNIFI™ Application within the waters_connect™ Software Platform</li></ul><p>The introduction of the Xevo MRT Mass Spectrometer allows for comprehensive drug metabolite identification (Met ID) at high acquisition speed. Using urine samples collected over a time course of six days, the excellent mass accuracy, high mass resolution, and sensitivity are highlighted, which can be achieved for drug metabolism studies. DDA provides highly specific MS/MS information, which assists with structural elucidation. The speed at which DDA data can be acquired with the Xevo MRT Mass Spectrometer can be as fast as 50 and 100 Hz, MS, and MS/MS respectively. Combined with fast chromatographic methods, this fast data acquisition rate allows for highly informative, confident data in a high-throughput fashion</p><h4><strong>Experimental</strong></h4><p>LC-MS Data Acquisition LC-MS data were collected using an <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/191"><strong>ACQUITY™ Premier UPLC™ System</strong></a> coupled to a <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1148"><strong>Xevo MRT Mass Spectrometer</strong></a>. The reversed-phase (RP) chromatographic separation consisted of a 5.0 minute method (injection to injection) using a <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1966"><strong>CORTECS™ C18</strong></a>, 1.6 µm, 2.1 x 50 mm analytical Column (p/n: 186007114). The LC solvents were comprised of mobile phase A (0.1% formic acid containing 1 mMol ammonium formate) and mobile phase B (95:5 ACN:Water (v/v), 0.1% formic acid, 1 mMol ammonium formate) being ramped from 50% to 99% over 5 minutes using a flow rate of 0.6 mL/minute. The gradient started from 0.1% to 15% (mobile phase B) over 1.5 minutes, 50% at 3 minutes and 99% at 4 minutes. The solvent composition was held at 99% (mobile phase B) for 0.5 minutes and re-equilibration at initial conditions by 5 minutes, ready for the subsequent injection.&nbsp;</p><p>The Xevo MRT Mass Spectrometer was configured with the source settings as outlined in Table 1. MS data were collected using DDA mode of operation, which consisted of scan rates of 20 Hz (MS) and 50 Hz (MS/MS). The number of components selected for MS/MS were eight with a dynamic exclude applied of 10 mDa with a 10 second retention time tolerance.</p><h4><strong>Data Processing&nbsp;</strong></h4><p>The acquired data were processed using the UNIFI Application within the <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1544"><strong>waters_connect Software Platform</strong></a>. Data were peak picked and screened against a compound database containing MP metabolites and their associated fragments. A mass tolerance of 1 ppm for both MS and MS/MS were applied.</p><h4><strong>Conclusion&nbsp;</strong></h4><p>LC-MS analysis of urine collected over a time course following administration of the drug methapyrilene, has been demonstrated using a DDA approach with the Xevo MRT Mass Spectrometer. MP undergoes complex biotransformation to provide a variety of metabolites. Utilizing a DDA workflow provides detailed, clean fragment ion spectra for confident structural elucidation. The additional benefit of sub ppm mass accuracy provides definitive identification(s). Integrating fast chromatography allows for high-throughput analyses while maintaining high resolution and mass accuracy.</p>

News from LabRulezLCMS Library - Week 46, 2025

<p><strong>This study compared LC-HRMS with immunoassay (IA) for urine drug screening in an inpatient addiction unit. LC-HRMS demonstrated superior detection for two-thirds of all molecules, including many substances missed by IA despite being part of its target panel. Among 154 patients, physicians reported that LC-HRMS findings would have changed clinical management for one in four cases.</strong></p><p>A history of opioid use was the strongest predictor of clinical benefit. These results highlight the added diagnostic value of LC-HRMS for patients with complex or multiple substance use, supporting its implementation in addiction-care settings.</p><blockquote><h4><strong>The original article</strong></h4><h4><a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0278584625002192"><strong>Enhancing addiction care: Benefits of urinary screening with LC-HRMS (liquid chromatography-high resolution mass spectrometry) for psychoactive substances and drugs</strong></a></h4><p>Edouard Le Carpentier, Morgane Helesbeux, Vanessa Biering, Aurélie Aquizerate, Morgane Rousselet, Malcolm Barrangou-Poueys-Darlas, Audrey Verholleman, Eric Dailly, Matthieu Grégoire, Caroline Victorri-Vigneau, Mélanie Duval</p><p>Progress in Neuro-Psychopharmacology and Biological Psychiatry<br>Volume 141, 2025, 111465</p><p><a target="_blank" rel="noopener noreferrer" href="https://doi.org/10.1016/j.pnpbp.2025.111465">https://doi.org/10.1016/j.pnpbp.2025.111465</a></p><h6>licensed under <a target="_blank" rel="noopener noreferrer" href="https://creativecommons.org/licenses/by/4.0/"><strong>CC-BY 4.0</strong></a></h6></blockquote><p><strong>Selected sections from the article follow. Formats and hyperlinks were adapted from the original.</strong></p><p>The Nantes University Hospital has a full-time inpatient addiction unit dedicated to the management of patients with substance use disorders. This type of hospitalisation offers patients a temporary break from the substance(s) of abuse and environmental factors, enabling them to refocus on their own personal functioning and helping to restore their physical health. These patients receive comprehensive care, combining a psychological, biological and social approach. The objectives of the hospitalisation are set out in advance in an individualized care contract. As part of this care contract, a targeted urinary drug screening is carried out systematically at the start of hospitalisation. The results of this screening can be used as a support for discussions between patients and caregivers, and may lead caregivers to redefine the objectives of care. It is therefore important that the method used for urinary drug screening is reliable, as an error in detection can have significant consequences for care and the patient-caregiver relationship.</p><p>Immunoassay (Roche diagnostic®) is used at Nantes University Hospital to perform urine drug screening for the inpatient addiction unit. Although this method has a number of strengths, such as ease of sample handling and automation for rapid results, it has a number of limitations (<a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0278584625002192#bb0090"><span>Schütz et al., 2006</span></a>). This method is used to detect 7 pharmacological categories of psychoactive substances (some opiates, benzodiazepines, amphetamines, cocaine, buprenorphine, methadone and cannabis) without giving details of the molecule that made the test positive. Moreover, some molecules such as tramadol, zolpidem, zopiclone and cannabidiol (CBD) do not make the test positive for opiates, benzodiazepines and cannabis respectively and are therefore not detectable by the immunoassay drug screen test. The scope of substances detectable by the immunoassay is therefore limited in comparison with all the psychoactive substances consumed by the patients. In addition, this method has a significant rate of false-negative and false-positive results, particularly for amphetamines (<a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0278584625002192#bb0070"><span>Pope et al., 2023</span></a>; <a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0278584625002192#bb0080"><span>Saitman et al., 2014</span></a>; <a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0278584625002192#bb0055"><span>Mina, 2020</span></a>; <a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0278584625002192#bb0060"><span>Możdżeń, 2023</span></a>; <a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0278584625002192#bb0015"><span>Battini et al., 2023</span></a>), with potentially harmful consequences for patient management and the therapeutic alliance between carers and patients. It therefore seems necessary to consider the use of another method for urinary drug screening that is both more effective and offers a wider range of detectable substances. This would also make it possible to identify new substances in circulation and to detect the misuse of drugs, whether prescribed or not.</p><p>The method evaluated in this study, is a drug screening technique performed by Liquid Chromatography-High Resolution Mass Spectrometry (LC-HRMS) (ThermoFisher Scientific®), already in use at the Nantes University Hospital and other establishments in fields such as emergency medicine and forensic medicine (<a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0278584625002192#bb0035"><span>Helfer et al., 2015</span></a>). This method, which is more sensitive and specific than the immunoassay, has a number of valuable assets for the management of addiction patients. Its value in psychiatry and addiction medicine has been demonstrated in several studies, particularly in the management of patients with opiate use disorders (<a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0278584625002192#bb0050"><span>Marchei et al., 2021</span></a>; <a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0278584625002192#bb0100"><span>Sundström et al., 2016</span></a>; <a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0278584625002192#bb0030"><span>Heikman et al., 2016</span></a>; <a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0278584625002192#bb0040"><span>La Maida et al., 2024</span></a>; <a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0278584625002192#bb0110"><span>Virmani et al., 2023</span></a>; <a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0278584625002192#bb0005"><span>Alías-Ferri et al., 2022</span></a>). Unlike immunoassay, it can be used to precisely identify the substances found in urine samples. It also has the major advantage of being able to detect all substances, including new psychoactive substances (NPS), as long as their mass spectra have been previously recorded in the LC-HRMS library. To date, around 1540 molecules can be detected by LC-HRMS at the Nantes University Hospital. However, the need to prepare samples beforehand and to analyze them in subgroups increases the time taken to deliver results compared with urine drug screening immunoassay.</p><p>Before considering the implementation of urine drug screening by LC-HRMS in an inpatient addiction unit, it is necessary to ensure that the benefit of this method over immunoassay is real and significant. Several studies have compared the analytical results of immunoassays and liquid chromatography-mass spectrometry methods for the detection of substances in patients with substance use disorders (<a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0278584625002192#bb0055"><span>Mina, 2020</span></a>; <a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0278584625002192#bb0095"><span>Sundström et al., 2015</span></a>; <a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0278584625002192#bb0020"><span>Gerona and French, 2022</span></a>; <a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0278584625002192#bb0075"><span>Rossi et al., 2021</span></a>; <a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0278584625002192#bb0105"><span>Tolan et al., 2024</span></a>), but none have looked at the impact of these results on the management of these patients. Knowing that a substance detection error has occurred could change the overall management of these patients, from both an addictive and a physical point of view.</p><p>The primary objective of this study was therefore to evaluate the overall benefit (analytical and clinical) of the LC-HRMS urinary screening method compared with the immunoassay targeted urinary screening method in the management of patients hospitalised on an addiction unit. The secondary objective was to identify the profiles of patients for whom the use of the LC-HRMS method had a clinical benefit on their overall management.</p><h4><strong>2. Method</strong></h4><h5><strong>2.2.2. LC-HRMS toxicological screening</strong></h5><p>LC analyses were performed using a Transcend II TLX-1 and <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products?category=37&amp;manufacturerItems=3&amp;search=vanquish"><strong>Vanquish systems</strong></a> in patients'urine. Data were acquired on an <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products?category=37&amp;manufacturerItems=3&amp;search=vanquish"><strong>Exploris 120 Orbitrap Mass spectrometer</strong></a> and processed with <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/77"><strong>TraceFinder 5.1 software</strong></a> (ThermoFisher Scientific®, San Jose, USA). The gradient elution was performed on a <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/431"><strong>Thermo scientific Accucore™ Phenyl Hexyl</strong></a> (100&nbsp;mm&nbsp;×&nbsp;2.1&nbsp;mm; 2.6&nbsp;μm). Column temperature was sat at 40&nbsp;°C. The mobile phases consisted of 2&nbsp;mM aqueous ammonium formate plus 0.1&nbsp;% formic acid (eluent A) and 2&nbsp;mM aqueous ammonium formate with acetonitrile:methanol (50:50, <i>v</i>/v; 1&nbsp;% water) plus 0.1&nbsp;% formic acid (eluent B). The flow rate was set to 0.5&nbsp;mL/min. The gradient was programmed as follows: 0 to1.42&nbsp;min at 99&nbsp;% A, 1.42 to 10.42&nbsp;min to 1&nbsp;% A, 10.42 to 11.92&nbsp;min to 0&nbsp;% A, 11.92 to 12.75 to 99&nbsp;% A, 12.72e15 min at 99&nbsp;% A.</p><p>The Exploris 120 system was equipped with a heated electrospray ionization (HESI) source. The instrument was used in positive/negative switching ionization mode with full scan (FS) and a subsequent data dependent acquisition (DDA) mode. Mass calibration was done according to the manufacturer's recommendations using external mass calibration in the mass range of <i>m</i>/<i>z</i> 150–2000. The scan rate was up to 7.5&nbsp;Hz at a resolution of 30,000. The settings for FS were as follows: resolution, 30,000; automatic gain control (AGC) target, standard; maximum injection time (IT), automatic; and scan range, <i>m</i>/<i>z</i> 70–1000. For general screening (GS), high energy collisional dissociation (HCD) experiments were performed on the three most intense precursor ions selected from FS using DDA with an inclusion list of the ions to select for fragmentation. The three most intense precursor ions were transferred to an exclusion list for 3&nbsp;s (dynamic exclusion). The remaining settings for DDA mode were as follows: resolution, 15,500; AGC target, standard; maximum IT, automatic; isolation window, m/z 2.0, HCD 18.7, 37.5, and 56.3&nbsp;%; spectrum data type, profile.</p><h4><strong>3. Results</strong></h4><h5><strong>3.4. Evaluation of the potential clinical benefit of the LC-HRMS screening method on the overall management of patients hospitalised in an addiction unit</strong></h5><p>For a quarter of the patients (<i>n</i>&nbsp;=&nbsp;42, 27&nbsp;%), the addiction physicians considered that the new results provided by the LC-HRMS screening method would have had an impact on the overall management of their patients. For almost all of these 42 patients, it was the better performance of LC-HRMS in detecting a non-prescribed molecule that prompted the addiction physicians' decision. In general, the potential clinical benefit of the new data provided by LC-HRMS was influenced by whether or not the patient reported recent use of the substance under consideration. Thus, if a non-prescribed molecule was not detected by the immunoassay whereas it was detected by the LC-HRMS, but its use had been reported by the patient, the results provided by the LC-HRMS were not considered to have any impact on patient management.</p><p>In addition, for only one patient, the better performance of the LC-HRMS over the immunoassay in detecting a prescribed drug justified the choice made by the addiction physicians. This was a patient dependent on oxycodone hospitalised in the addiction unit for withdrawal from this substance. Oxycodone is a synthetic molecule that cannot be detected by the immunoassay method; monitoring the patient's use of this drug during hospitalisation using the LC-HRMS screening method was considered to be decisive for the management of the patient by the addiction physicians.</p><h5><strong>3.5. Identification of the profiles of patients for whom urine screening by LC-HRMS would have had a clinical benefit</strong></h5><p>The comparison of the characteristics of patients for whom the LC-HRMS screening method would have had an impact on their overall management with those for whom LC-HRMS would not have had an impact (bivariate analysis) is detailed in Appendix (Table S5). Patients for whom the new results provided by LC-HRMS would have had an impact on their management were significantly more likely to have a history of opiate abuse/dependence (52&nbsp;% vs. 31&nbsp;%, <i>p</i>&nbsp;=&nbsp;.013) and reported recent opiate use significantly more often (24&nbsp;% vs. 10&nbsp;%, <i>p</i>&nbsp;=&nbsp;.026).</p><div><p>After adjusting for factors associated with a clinical benefit of the LC-HRMS screening method with a <i>p</i>-value &lt;.20 in the bivariate analysis, one factor was identified in the multivariate analysis (<a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0278584625002192#t0025"><span>Table 5</span></a>): a history of opiate abuse/dependence (adjusted Od-Ratio (aOR): 2.49 [1.21–5.20]).</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Progress_in_Neuro_Psychopharmacology_and_Biological_Psychiatry_Volume_141_2025_111465_Table_5_Identification_of_the_profiles_of_patients_5e9ee502e8.jpg" alt="Progress in Neuro-Psychopharmacology and Biological Psychiatry Volume 141, 2025, 111465: Table 5. Identification of the profiles of patients for whom urine screening by LC-HRMS would have had a clinical benefit – Multivariate analysis." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Progress_in_Neuro_Psychopharmacology_and_Biological_Psychiatry_Volume_141_2025_111465_Table_5_Identification_of_the_profiles_of_patients_5e9ee502e8.jpg 192w," sizes="100vw" width="775" height="631"></p></div><h4><strong>4. Discussion</strong></h4><h5><strong>4.1. Main results</strong></h5><p>In this study, toxicological screening by LC- HRMS had higher analytical performance than drug screen test by immunoassay for the detection and identification of around 2/3 of the drugs and substances analyzed. Its implementation in the follow-up of patients hospitalised in addiction units has been assessed by addiction physicians as having a potential impact on their management for 1/4 of the patients included in this study. Moreover, statistical analysis showed that LC-HRMS toxicological screening was of preferential benefit to patients with a history of opiate abuse/dependence.</p><h5><strong>4.2. Analytical benefit of the LC-HRMS screening method</strong></h5><p>In our study, we observed that the LC-HRMS and immunoassay methods produced different results. Most often, the molecule was identified by LC-HRMS but not by the immunoassay. The known deficiencies of the immunoassay led previous laboratory to investigate the feasibility of using LC-HRMS in post-mortem urine samples (<a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0278584625002192#bb0095"><span>Sundström et al., 2015</span></a>). It showed a clear superiority in compound-identification over immunoassays (<a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0278584625002192#bb0095"><span>Sundström et al., 2015</span></a>). So in this context we expected same results concerning analytical benefit of our LC-HRMS method.</p><p>The differences between the LC-HRMS LOI and the immunoassay cut-off values can explain these variations. Immunoassay cut-off values are high to avoid the risk of false positive results. For instance, for cocaine, the cut-off value is 300&nbsp;ng/mL of benzoylecgonine (BEG), a cocaine metabolite, whereas LC-HRMS can identify BEG from a concentration of 0.5&nbsp;ng/mL. Another example, the immunoassay requires diazepam and its metabolites to trigger a reaction greater than or equal to 300&nbsp;ng/mL of nordazepam to yield a positive result. Among those metabolites oxazepam, temazepam and their conjugates oxazepam and temazepam glucuronide (OG and TG) had a bad cross-reactivity. On other hand, LC-HRMS can identify diazepam and its metabolites at much lower thresholds, from 1 to 10&nbsp;ng/mL. Diazepam and metabolites concentrations in urine after a single dose are often low (<a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0278584625002192#bb0115"><span>Wang et al., 2022</span></a>). As their time to maximum concentration is different, in the case of a patient beginning a treatment by diazepam, the initial low concentrations in urine and the weak cross-reactivity of some metabolite could lead to an insufficient reaction and a false-negative results. This could explain the difference between the two methods, in the case of patients with a long-standing use or who have recently started treatment.</p><h4><strong>5. Conclusion</strong></h4><p>Urine toxicology screening using LC-HRMS is a high-performance tool, whose sensitivity and wide compound identification range may be of interest to addiction physicians in the management of their patients. The use of this urine screening method seems particularly useful in patients with multiple substance use, especially those with a history of opioid use.</p>

Enhancing addiction care: Benefits of urinary screening with LC-HRMS (liquid chromatography-high resolution mass spectrometry) for psychoactive substances and drugs

<p><strong>Our Library never stops expanding. What are the most recent contributions to LabRulezLCMS Library in the week of 19th January 2026? Check out new documents from the field of liquid phase, especially HPLC and LC/MS techniques!</strong></p><blockquote><p><span style="font-size:20px;">👉 </span><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library"><span style="font-size:20px;"><strong>SEARCH THE LARGEST REPOSITORY OF DOCUMENTS ABOUT LCMS AND RELATED TECHNIQUES</strong></span></a></p></blockquote><blockquote><p><strong>👉 Need info about different analytical techniques?</strong> Peek into <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library"><strong>LabRulezGCMS</strong></a> or <a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/library"><strong>LabRulezICPMS</strong></a> libraries.</p></blockquote><p>This week we bring you application notes by <strong>Agilent Technologies, Shimadzu, Waters Corporation </strong>and poster by<strong> Thermo Fisher Scientific!</strong></p><h3><strong>1. Agilent Technologies: Automated Bioprocess Monitoring with Agilent 1290 Infinity III Bio Online LC Solutions</strong></h3><p><strong>Process analytics of L-alanine production using genetically modified </strong><i><strong>Vibrio natriegens</strong></i></p><ul><li>Application note</li><li><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/an_automated_bioprocess_monitoring_1290_infinity_bioonline_solutions_5994_8865en_agilent_9f33de6ddf.pdf"><strong>Full PDF for download</strong></a></li></ul><p>Bioprocess engineering is a challenging field because of the constantly changing nature of bioprocess models which make them difficult to validate.1 Consequently, process control needs to be developed at various levels using strategies tailored to these specific requirements.1 The performance and effectiveness of the bioreactor are determined by key performance indicators such as product yield, titer, production rate, and quality of the product.1 These factors can be quickly influenced by changes in process variables and the raw materials used.1,2 The ability to react quickly to problems is therefore crucial for preserving ongoing production, a factor that can be particularly significant in bioprocesses due to the substantial cost and time investmented.1,2 Such challenges can be tackled by constantly monitoring the bioprocess, which requires the ability to analyze and collect data quickly. Therefore, monitoring is of the utmost importance.&nbsp;</p><p>This application note describes the advantages of using an Agilent 1290 Infinity III Bio Online LC solution with Agilent Online LC Monitoring software. A bioreactor was interfaced with a Flownamics Seg-Flow S3 sampling system for aseptic withdrawal and an Agilent 1290 Infinity III Bio Online LC to make an hourly analysis.&nbsp;</p><p>This is a fully automated approach for taking sterile samples from a bioreactor and preparing or diluting them. In addition, the 1290 Infinity III Bio Online LC solution displays data in near real time, which is a crucial element for effective bioprocess&nbsp;monitoring.</p><h4><strong>Experimental&nbsp;</strong></h4><h5><strong>Equipment&nbsp;</strong></h5><p>The <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library?mainauthorItems=10&amp;search=1290+Infinity+III+Bio"><strong>1290 Infinity III Bio </strong></a>Online LC comprised the following&nbsp;modules:&nbsp;</p><ul><li>Agilent 1290 Infinity III Bio Flexible Pump (G7131A) with an InfinityLab Quick Change Bio inline filter assembly (part&nbsp;number 5067-1607), 2.1 mm id, 0.2 µm pore size&nbsp;</li><li>Agilent 1290 Infinity III Bio Online Sample Manager (G3167B) with Sample Thermostat (option #101) clustered with Agilent 1290 Infinity Valve Drive (G1170A), featuring a reactor valve pod (part number 5067-6680) and Online LC Monitoring Software&nbsp;</li><li>Agilent 1290 Infinity III Multicolumn Thermostat (G7116B) equipped with an Agilent Quick Connect Bio Heat Exchanger Std. (G7116-60071)&nbsp;</li><li>Agilent 1290 Infinity III Diode Array Detector (DAD) (G7117B), equipped with a Bio Max-Light Cartridge Cell (G4212-6008), 10 mm, 1 µL&nbsp;</li><li>Agilent 1260 Infinity High-Performance Degasser (G4225A) is connected between S1 (transport solvent) solvent line and Agilent 1290 Infinity III Bio Online Sample Manager (G3167B)&nbsp;</li></ul><h5><strong>Software&nbsp;</strong></h5><ul><li>Agilent <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library?mainauthorItems=10&amp;search=OpenLab+CDS"><strong>OpenLab CDS</strong></a> version 2.8 or later versions&nbsp;</li><li>Agilent Online LC Monitoring Software version 1.3 or later&nbsp;versions&nbsp;</li><li>Flownamics FlowWeb control&nbsp;software</li></ul><h5><strong>Instrumental configuration&nbsp;</strong></h5><p>The 1290 Infinity III Bio Online LC solution was used with a Seg-Flow interface for automatic sampling and online analysis (see Figure 1). The Seg-Flow interface was used to withdraw samples from a bioreactor through a Flownamics F-Series 310 FISP probe with a ceramic membrane filter (0.2&nbsp;µm pore size) from a 5 L bioreactor. The drawn samples were sent through the built-in sample collection cup on the Seg‑Flow to the LC and the samples were retained into vials. The collected samples were then automatically derivatized by using an injector program and subsequently analyzed. A more detailed description of the instrumental configuration has been published.<sup>3</sup></p><h4><strong>Conclusion&nbsp;</strong></h4><p>For online bioprocess monitoring, a fully automated setup consisting of a bioreactor, a Flownamics sampling system, and an Agilent 1290 Infinity III Bio Online LC solution was successfully established. This setup is capable of taking aseptic samples from a bioreactor, preparing, analyzing, and processing samples without the need for manual interaction. In addition, the added value of the Agilent Online LC Monitoring software was evident in the display method and the ability to track it quickly.</p><h3><strong>2. Shimadzu: Analysis of Oligonucleotide Impurities Using Single Quadrupole Mass Spectrometer</strong></h3><ul><li>Application note</li><li><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/an_01_00974_en_c50bb67c7a.pdf"><strong>Full PDF for download</strong></a></li></ul><h4><strong>User Benefits</strong></h4><ul><li>Combination use of LCMS-2050 single quadrupole mass spectrometer and LabSolutions Insight Biologics provides comprehensive characterization of oligonucleotides and related impurities.</li><li>Purity calculations for target components can be performed even on poorly separated peaks by utilizing MS spectra simultaneously acquired with UV chromatogram.</li></ul><p>In recent years, oligonucleotide therapeutics have been paid attention as a novel drug discovery modality because of their rapid progress of development. During the synthesis of oligonucleotide therapeutics, impurities that have differing base chain lengths are generated along with the target oligonucleotide. To ensure the safety and efficacy of the drug, comprehensive detection and identification of these impurities are required.&nbsp;</p><p>Reversed phase ion-pair chromatography is often employed as a method to separate the target compound from co-existing impurities. However, it is often difficult to establish analytical conditions that provide compete separation of all impurities that are formed in synthesis process due to their similar structures and properties to the principal compound of active ingredient. Against this drawback, liquid chromatography-mass spectrometry (LC-MS) is commonly used for impurity detection and identification. For analysis of oligonucleotide impurities, quadrupole time-of-flight mass spectrometers are mainly used because of their high mass resolution and ability to perform sequence and structure estimations via MS/MS analysis. However, in quality control process, the use of a single quadrupole mass spectrometer is expected to be advantageous because of providing mass information with easy operation when impurity information is already known.&nbsp;</p><p>This article presents a simulated impurity analysis of synthetic oligonucleotide using the LCMS-2050 high-performance liquid chromatography-mass spectrometer and LabSolutions Insight Biologics.</p><h4><strong>Analytical conditions</strong></h4><p>The employed instrument setup was <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library?mainauthorItems=1&amp;search=Nexera+XS"><strong>Nexera XS inert</strong></a> and <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library?mainauthorItems=1&amp;search=LCMS-2050"><strong>LCMS-2050</strong></a>. HPLC conditions are shown in Table 2, and MS conditions are shown in Table 3. The conditions were set where n-1(5') co-eluted with FLP, while n-3(5') was separated (Fig. 1) to demonstrate impurity analysis performance.</p><h4><strong>Conclusion</strong></h4><p>The simulated sample consisting of mainly FLP and small amounts of n-1(5')/n-3(5') was analyzed using the LCMS-2050 and LabSolutions Insight Biologics software and obtained data were processed appropriately. Detection, identification, and quantitation at low concentrations were accomplished not only for n-3(5') well-separated from FLP but also for n-1(5') co-eluted with FLP. In case that establishing analytical conditions is difficult, Using this instrument setup and software will provide efficient quality confirmation of oligonucleotide therapeutics.</p><h3><strong>3. Thermo Fisher Scientific: Simultaneous Quantitation and Untargeted Discovery (SQUAD) workflow using multiple fragmentation techniques for quantitation and characterization of trace level nitrosamine in biological matrices</strong></h3><ul><li>Poster</li><li><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/po_squad_workflow_multiple_fragmentation_techniques_po_en_94a5b27b12.pdf"><strong>Full PDF for download</strong></a></li></ul><p>N-Nitrosamines are a class of carcinogenic chemical compounds that pose threat to humans exogenously through matrices like drinking water, food, cosmetics, and endogenously by nitrosation in gastrointestinal tract, nitrate to nitrite conversion, etc. An accurate, reliable analytical method is critical for detection and quantification of these trace-level, polar and low molecular weight compounds to understand the association between their exposure and related diseases.&nbsp;</p><p>An optimized SQUAD workflow is presented that discovers unknown compounds in the matrix by using high resolution orbitrap and a sensitive linear ion trap detector that quantifies the low intensity nitrosamines in a single run. The workflow uses multiple fragmentation types – HCD, CID and UVPD and MSn to help characterize isomeric structures.</p><h4><strong>Methods</strong></h4><p>Serial dilution of Nitrosamine standards were subjected to Simultaneous Quantitation and Discovery (SQUAD) analysis using <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/744"><strong>Thermo Scientific™ Vanquish™ Horizon UHPLC system</strong></a> and the <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/561"><strong>Thermo Scientific™ Orbitrap IQ-X™ Tribrid™ mass spectrometer</strong></a> . Nitrosamine spiked matrices of human pooled urine and human Serum were subjected to SQUAD analysis.</p><h4><strong>Data Analysis&nbsp;</strong></h4><p>Spectra were evaluated for nitrosamines using Thermo Scientific™ FreeStyle™ software and annotated using Thermo Scientific™ <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1757"><strong>Mass Frontier™ 8.0 software</strong></a>. Untargeted data analysis was performed using <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1759"><strong>Compound Discoverer 3.4 software</strong></a>. Calibration curves were generated using Thermo Scientific™ <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/77"><strong>TraceFinder™ 5.2 software</strong></a>.</p><h4><strong>Conclusions&nbsp;</strong></h4><ul><li>Detection limits as low ppb levels ( 0.2 ppb –0.5 ppb) and quantitation limits (0.2 ppb- 5 ppb ) in presence of the matrix were achieved for all seven nitrosamines by applying parallel ion trap analysis&nbsp;</li><li>SQUAD analysis was run on Orbitrap IQ-X Tribrid MS and achieved low ppb level quantitation in ion trap and identified unknown compounds through discovery analysis in Orbitrap.&nbsp;</li><li>Employing nano LC helped achieve lower limit of quantitation (5 ppt)</li></ul><h3><strong>4. Waters Corporation: Validated LC-MS/MS Method for Vitamin E Acetate in Cannabis Plants and Derived Products</strong></h3><ul><li>Application note</li><li><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/720009082_en_c7a6fc6190.pdf"><strong>Full PDF for download</strong></a></li></ul><h5><strong>Benefits&nbsp;</strong></h5><ul><li>The validated LC-MS/MS method provides high sensitivity and specificity for VEA quantification in complex cannabis matrices, including flower and concentrates.&nbsp;</li><li>Minimal sample preparation reduces handling time and improves laboratory throughput, supporting efficient routine analysis.&nbsp;</li><li>The method demonstrates robust performance across multiple matrices, ensuring reliable detection even in lipid-rich, chemically diverse samples.</li><li>Use of Waters ACQUITY UPLC H-Class System and Xevo TQ-S micro Mass Spectrometer enables accurate quantitation well below regulatory requirements.&nbsp;</li><li>The validated method complies with Missouri DCR and DHSS regulatory limits, enabling laboratories to confidently monitor VEA in cannabis products.</li></ul><p>VEA is used as a diluent and viscosity modifier in certain cannabis-derived products, including vaping formulations. Following increased public health awareness during 2019, VEA became a marker of interest for quality control and regulatory surveillance across cannabis supply chains due to its potential impact on lung health. In addition to concentrates and vape liquids, trace residues may be present in infused products and processing intermediates. Therefore, reliable quantification of VEA in these chemically diverse, lipid-rich matrices requires an analytical method that is sensitive, selective, and robust against matrix effects. In February 2024, Missouri’s DCR revised the tolerance limit for VEA in cannabis products from 0.2 ppm to 5 ppm.<sup>1&nbsp;</sup></p><p>Liquid chromatography coupled with tandem quadrupole mass spectrometry (LC-MS/MS) provides the sensitivity and specificity required to distinguish VEA from endogenous cannabinoids, terpenes, and other lipophilic excipients, while also offering the sensitivity to support low-ppm and sub-ppm action limits. Unlike UVbased methods, where co-eluting chromophores may interfere, LC-MS/MS enables targeted multiple reaction monitoring (MRM) for confident identification and accurate quantitation in complex cannabis matrices.&nbsp;</p><p>This application note describes the validation of an LC-MS/MS method for the quantitation of VEA in two inhalable products, cannabis flower and cannabis concentrates. The method was developed and validated using the Waters ACQUITY UPLC H-Class System coupled with a Xevo TQ-S micro Triple Quadrupole Mass Spectrometer. Chromatographic separation was achieved with a reversed-phase ACQUITY UPLC BEH C18 Column. A streamlined sample preparation approach was applied for cannabis flowers and concentrates, which minimizes handling time and increases sample throughput.&nbsp;</p><p>The validation study was conducted at GPA. Method performance was evaluated for calibration range, linearity, LOD, LOQ, accuracy, precision, recovery, repeatability, and robustness. The results of these are evaluated against acceptance criteria set by State of Missouri DHSS and presented in this application note.</p><h4><strong>Experimental&nbsp;</strong></h4><ul><li><strong>LC system: </strong><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/198"><strong>ACQUITY UPLC H-Class Plus System&nbsp;</strong></a></li><li><strong>MS detection: </strong><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/209"><strong>Xevo TQ-S micro Mass Spectrometer&nbsp;</strong></a></li><li><strong>Column: </strong><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1952"><strong>ACQUITY UPLC BEH C18 Column</strong></a>, 2.1 x 50 mm, 1.7 µm (p/n: 186002350)</li><li><strong>Software:</strong> <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/635"><strong>MassLynx™ 4.1 Software&nbsp;</strong></a></li><li><strong>Data processing: </strong><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library?mainauthorItems=5&amp;search=TargetLynx"><strong>TargetLynx™</strong></a> Application</li></ul><h4><strong>Conclusion&nbsp;</strong></h4><p>The LC-MS/MS method developed and validated for VEA quantification in cannabis flower and concentrates demonstrates excellent linearity, accuracy, precision, and robustness, and meets the regulatory requirements. Calibration curves achieved R² values greater than 0.999, with LOD and LOQ well below the Missouri action limit of 5 ppm. Matrix-spiked recoveries across flower and concentrate samples were within the 70–130% acceptance range, and QC samples met all performance criteria, confirming method reliability. Robustness testing across analysts and matrices further validated the method’s reproducibility. Overall, this approach provides a streamlined, sensitive, and regulatory-compliant workflow for laboratories, enabling accurate monitoring of VEA to support quality control, consumer safety, and regulatory compliance in cannabis-derived products</p>

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