<p><strong>For analytical scientists working with chromatography and mass spectrometry, protecting sensitive information is crucial. Advances in instrument and software technology, combined with increased demands for in-depth analytics, has significantly increased the volume of valuable data that must be safeguarded from unauthorized access and potential breaches. One effective strategy to enhance security is to centralize data management, storing data away from the initial point of acquisition. Let us explore how this approach can significantly strengthen security for chromatography and mass spectrometry users and facilitate adherence to regulatory compliance measures surrounding electronic records.&nbsp;</strong></p><h4><strong>Understanding the analytical science landscape&nbsp;</strong></h4><p>Chromatography and mass spectrometry are critical techniques in many fields including pharmaceuticals, environmental analysis and biochemistry. The data generated from these methods includes intricate details about potentially proprietary chemical compositions and biological information. Protecting this data is crucial to maintaining the integrity of scientific research and the competitive edge of organizations.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Fisher_Scientific_Enhanced_Security_Through_Centralized_Data_Management_A_guide_for_Chromatography_and_Mass_Spectrometry_Users_95f6d464f1.webp" alt="Thermo Fisher Scientific: Enhanced Security Through Centralized Data Management - A guide for Chromatography and Mass Spectrometry Users" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Fisher_Scientific_Enhanced_Security_Through_Centralized_Data_Management_A_guide_for_Chromatography_and_Mass_Spectrometry_Users_95f6d464f1.webp 245w," sizes="100vw" width="1200" height="600"></p><h4><strong>The data security challenge&nbsp;</strong></h4><p>Data acquisition, processing, storage and reporting has traditionally been conducted on isolated, static hardware-bound workstations. This approach presents significant security risks:</p><ul><li><strong>Single point of failure: </strong>An isolated system with poor backup strategies can be vulnerable to catastrophic data loss via accidental damage or environmental changes. Any compromise can lead to data corruption, loss or unauthorized alterations.&nbsp;</li><li><strong>Accessibility and convenience: </strong>Storing and processing data in a noisy lab environment can be inconvenient and impractical. Technical staff are often competing for access to instruments using the same workstation that others need for processing. This often leads to users manually transferring data outside of a controlled system for processing elsewhere. &nbsp;</li></ul><h4><strong>The case for centralized data management&nbsp;</strong></h4><p>Centralizing data management involves storing data in a central server location, away from the initial point of data acquisition. Here is how this approach can enhance security and usability for chromatography and mass spectrometry users:</p><ul><li><strong>Reduced risk:</strong> A centralized system that has redundancies and backups in place can alleviate the risks associated with a single point of failure. Attackers trying to gain access will also have to deal with robust security measures not typically seen with isolated workstations&nbsp;</li><li><strong>Enhanced data integrity: </strong>With separate systems for acquisition and storage, the integrity of the data is better preserved. Any unauthorized changes on the acquisition workstation will not directly affect the stored data.&nbsp;</li><li><strong>Remote access and flexibility</strong>: Centralized data storage allows users to securely and conveniently access data from anywhere without manual transfer or copying the data.&nbsp;</li></ul><h4><strong>Data retention, integrity and auditing&nbsp;</strong></h4><p>Compliance with regulatory bodies such as the FDA (Food and Drug Administration) and &nbsp;EMA (European Medicines Agency) involves meeting stringent requirements for data integrity, security and retention. Centralized data management can help meet these requirements.</p><ul><li><strong>Data integrity and audit trails:</strong> Separating acquisition from storage lets organizations ensure long-term raw data integrity and traceability by controlling access and providing audit trails.&nbsp;</li><li><strong>Secure data retention: </strong>Regulations often mandate that data submissions be stored securely for extended periods. Dedicated data storage solutions can be designed to meet these requirements of large data volumes in a cost-effective way, while also protecting data from unauthorized access, accidental damage and environmental threats. &nbsp;</li></ul><h4><strong>Practical implementation considerations for data security&nbsp;</strong></h4><p>Chromatography and mass spectrometry users looking to deploy a centralized data management system should consider some data security essentials:</p><ul><li><strong>Secure data transfer protocols:</strong> Use of encrypted channels for transferring data from the acquisition point to the central storage system.&nbsp;</li><li><strong>Robust authentication mechanisms:</strong> Multi-factor authentication (MFA) to control access to both acquisition and storage systems. Single sign-on (SSO) systems also offer convenience.&nbsp;</li><li><strong>Accessible audit trails and monitoring: </strong>Conducting regular security audits and continuous monitoring to detect and respond to potential threats promptly.&nbsp;</li><li><strong>Leverage cloud solutions:</strong> Consider using cloud-based solutions that offer built-in security features for both data acquisition and storage. Many cloud providers offer specialized services that can help segregate these functions securely.&nbsp;</li><li><strong>Compliance-focused data management: </strong>Ensure that the data management strategy aligns with regulatory requirements for data integrity, security and retention. This includes maintaining detailed records of data acquisition, storage, and processing activities.&nbsp;</li></ul><h4><strong>Conclusion&nbsp;</strong></h4><p>Centralizing data management by storing data away from the initial point of acquisition is a powerful strategy to enhance data security and facilitate regulatory compliance. Centralized data can be securely managed and shared remotely, allowing users to access data independently from the lab-bound workstations used for acquisition. Adopting secure data transfer protocols and robust authentication mechanisms can be made easier with modern cloud solutions. Scientists should feel empowered by these tools to protect their valuable data and maintain the integrity of their research. &nbsp;</p>

Enhanced Security Through Centralized Data Management: A guide for Chromatography and Mass Spectrometry Users

News from LabRulezLCMS Library - Week 15, 2025

<p>In the world of chromatography data systems (CDS), the future waits for no one. Regulations tighten, technology evolves, and the demand for data integrity grows faster than a lab manager’s coffee consumption. So, the million-dollar question is: <i>Is your CDS future-ready?</i></p><p>For many labs, the debate boils down to two options: <strong>upgrade your existing system</strong> or <strong>make the leap to a new CDS vendor</strong>. Let’s dive into the pros, cons, and eyebrow-raising surprises each path might hold.</p><h3><strong>Option 1: Upgrading your existing CDS</strong></h3><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Fisher_Scientific_Are_You_Future_Ready_Upgrading_Your_CDS_vs_Swapping_Vendors_2_6f879fffdd.jpg" alt="Thermo Fisher Scientific: Are You Future Ready? Upgrading Your CDS vs. Swapping Vendors" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Fisher_Scientific_Are_You_Future_Ready_Upgrading_Your_CDS_vs_Swapping_Vendors_2_6f879fffdd.jpg 245w," sizes="100vw" width="3840" height="1236"></p><p>Ah, the classic safe “stick with what you know” approach. Upgrading your current system to its latest version can feel like slipping into a newer, comfier version of your favorite lab coat. But is it the right move?</p><h5><strong>Pros:</strong></h5><ul><li><strong>Familiarity breeds efficiency:</strong> Your team already knows the system. No steep learning curves or eye-twitch-inducing training sessions.</li><li><strong>Less downtime:</strong> Upgrades are often smoother than full system replacements, keeping your lab running (almost) seamlessly.</li><li><strong>Compliance confidence:</strong> Most vendors ensure their updates align with the latest regulations—goodbye, sleepless nights over audits.</li></ul><h5><strong>Cons:</strong></h5><ul><li><strong>Old dog, new tricks?</strong> Even with upgrades, legacy systems can struggle to keep pace with cutting-edge analytics and integrations.</li><li><strong>Hidden costs:</strong> Licenses, hardware tweaks, or specialized support for the upgrade might nibble away at your budget.</li><li><strong>Patchwork problems:</strong> If your system is a Frankenstein’s monster of add-ons and workarounds, upgrading might only prolong the inevitable switch.</li></ul><blockquote><p><a target="_blank" rel="noopener noreferrer" href="https://assets.thermofisher.com/TFS-Assets/CMD/Reference-Materials/cs-003371-cds-chromeleon-updater-service-ifpen-cs003371-na-en.pdf">Learn how IFP Energies Nouvelles solved their challenges around CDS upgrades</a></p></blockquote><h3><strong>Option 2: Swapping to a new CDS vendor</strong></h3><p>The “grass is greener” approach might sound appealing—especially if your current system is held together with duct tape and hope. But starting fresh comes with its own set of trade-offs.</p><h5><strong>Pros:</strong></h5><ul><li><strong>Modern marvels:</strong> Newer systems boast advanced features like AI-driven analytics, better user interfaces, and faster processing.</li><li><strong>Future-proofing:</strong> Switching vendors can prepare your lab for the next decade (or two) of innovation.</li><li><strong>Reduced hardware (IT):</strong> Say goodbye to server management and hello to cloud-based or hybrid solutions.</li></ul><h5><strong>Cons:</strong></h5><ul><li><strong>The training gauntlet:</strong> Even the most intuitive systems require staff retraining, which can lead to productivity dips (and a few grumbles).</li><li><strong>Compatibility chaos:</strong> Migrating data from one system to another can be trickier than navigating a regulatory audit.</li><li><strong>Cost considerations:</strong> A new CDS is an investment—make sure your CFO is ready to back the budget.</li></ul><h3><strong>Key considerations for both paths</strong></h3><ol><li><strong>Compliance is king:</strong> Whether you upgrade or switch, ensure your CDS meets the latest regulatory standards (think ALCOA+ principles).</li><li><strong>Hardware matters:</strong> If your current system needs hardware upgrades just to keep up, a vendor switch might give you more bang for your buck.</li><li><strong>People power:</strong> Even the best technology won’t help if your team isn’t on board. Training, support, and usability should weigh heavily in your decision.</li></ol><h3><strong>The bottom line: To upgrade or to switch?</strong></h3><p>If your existing CDS is still reliable, upgrading might buy you the time you need to strategize for a bigger leap later. But if it’s holding your lab back—think slow processing, limited features, or constant maintenance headaches—then maybe it’s time to consider a modern solution.</p><p>The future waits for no one, and neither should your lab. After all, the right CDS can be the difference between staying compliant or scrambling at the eleventh hour. So, ask yourself: <i>Is it time for a fresh start?</i></p><p>And remember, future-ready doesn’t just mean keeping up; it means setting the pace. For more information, take a look at our webinar on <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4829"><strong>Migration and Update of the Chromatography Data System</strong></a></p><blockquote><p>Visit us on <a target="_blank" rel="noopener noreferrer" href="https://www.linkedin.com/showcase/72003132/admin/dashboard/">LinkedIn:</a> #Chromeleon #CDS #ChromatographyDataSystem</p></blockquote>

Are You Future Ready? Upgrading Your CDS vs. Swapping Vendors

<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>Our Library never stops expanding. What are the most recent contributions to LabRulezLCMS Library in the week of 8th September 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> and<strong> Shimadzu </strong>and<strong> </strong>posters by <strong>Thermo Fisher Scientific / HPLC Symposium </strong>and <strong>Waters Corporation!</strong></p><h3><strong>1. Agilent Technologies: Automated Solid Phase Extraction of PFAS from Aqueous Samples</strong></h3><ul><li>Application note</li><li><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/an_1633_automated_spe_wax_carbon_s_5994_8289en_agilent_1fc425207e.pdf"><strong>Full PDF for download</strong></a></li></ul><p>In this study, three types of dual-phase SPE cartridges were evaluated based on the quality control requirements for aqueous matrices as specified in US EPA Method 1633 using automated SPE. The cartridges contained PFAS WAX and Carbon S for PFAS. In the first configuration, a 200 mg bed of PFAS WAX was layered on top of a 50&nbsp;mg bed of Carbon S with the sorbents separated by a frit. In the second configuration, 200 mg of PFAS WAX was mixed with 50 mg of Carbon S before cartridge packing. In the third configuration, 200 mg of PFAS WAX and 10&nbsp;mg of Carbon S were mixed before cartridge packing. All three configurations were evaluated under identical protocols using automated SPE and were compared to results obtained using the manual addition of carbon and separate WAX extraction. The blended sorbent containing 200 mg of PFAS WAX and 10 mg of Carbon S was selected for validation and further evaluation of several environmental matrices including groundwater from residential private wells, effluent from a wastewater storage lagoon, and a landfill monitoring&nbsp;well.</p><h4><strong>Experimental</strong></h4><h5><strong>Equipment and materials</strong></h5><p>The three Agilent dual-phase cartridges used in the study are listed in Table 1. As a performance benchmark, a single‑phase <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library?search=Bond+Elut+PFAS+WAX"><strong>Bond Elut PFAS WAX sorbent</strong></a> cartridge (Agilent, part number 5610‑2151) was used with either Carbon S bulk (Agilent, part number 5610-2095) or Superclean ENVI-Carb (Millipore Sigma, part number 57210-U).</p><p>Samples were extracted using the PromoChrom eight‑channel automated SPE extractors with upside‑down shaker racks (part number SPE-03 with MOD004), anticlogging frits (part&nbsp;number CF-06), high-capacity inline filters (part&nbsp;number&nbsp;F-HC-30), and anticlogging tips (part&nbsp;number F-T-4). Sample analysis was performed using an <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library?search=1290+Infinity+II+LC"><strong>Agilent 1290 Infinity II LC</strong></a> system consisting of an Agilent 1290 Infinity&nbsp;II high-speed pump (G7120A), an Agilent 1290 Infinity II multisampler (G7167B), and an Agilent 1290 Infinity II multicolumn thermostat (G7116B). The LC system was modified for PFAS analysis using the Agilent <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library?search=InfinityLab+PFC%E2%80%91free+HPLC+conversion+kit"><strong>InfinityLab PFC‑free HPLC conversion kit </strong></a>(part number 5004-0006). The LC system was coupled to an <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library?search=6495C"><strong>Agilent 6495C triple quadrupole LC/MS</strong></a> equipped with an Agilent Jet Stream technology ion source. Agilent <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library?search=MassHunter+Workstation"><strong>MassHunter Workstation software</strong></a> was used for data acquisition (version 10.1) and <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library?search=Quantitative+Analysis+"><strong>Quantitative Analysis </strong></a>for QQQ (version 12.1) was used for data analysis. Instrumental conditions were determined based on detailed multiparametric optimization experiments developed in‑house.&nbsp;</p><h4><strong>Conclusion&nbsp;</strong></h4><p>The adoption of automated solid phase extraction (SPE) for PFAS analysis in environmental matrices significantly enhances laboratory efficiency and reduces the potential for human error. Our evaluation of five extraction protocols revealed that the blended sorbent containing 200 mg of PFAS WAX and 10 mg of Carbon S provided the best performance in terms of recovery, matrix interference reduction, and fewer outliers. This configuration was successfully applied to various environmental samples, demonstrating its versatility and reliability. The findings support the use of automated SPE with optimized sorbent cartridges as a robust method for PFAS analysis, aligning with the quality control metrics of US EPA Method 1633. Future work should focus on further refining automated SPE techniques and exploring their application to other environmental matrices.</p><h3><strong>2. Shimadzu: Automated Preparation of Calibration Curves Using the Autosampler's Dilution Function</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_00914_en_089a8c34fa.pdf"><strong>Full PDF for download</strong></a></li></ul><h5><strong>User Benefits</strong></h5><ul><li>The auto-dilution function equipped in the autosampler eliminates the need for manual dilution during calibration curve creation and sample preparation.</li><li>Samples can be automatically diluted to create a calibration curve by specifying the desired dilution factor in the batch table.</li><li>Because the same method file can be used across different dilution factors, only minor adjustments are needed when changing dilution conditions.&nbsp;</li></ul><p>In LC quantification, the dilution ofstandard and sample solutions is typically performed manually using pipettes, which is a laborintensive and time-consuming process. Recent advancements have called for automation to reduce labor and improve efficiency. By automating the dilution process, workflows can be streamlined, leading to increased productivity. The Nexera series autosamplers are equipped with an automatic pretreatment function that enables automated dilution. Using the auto-dilution function, samples can be automatically prepared at any desired dilution factor and directly introduced into the analytical column. This article presents a method to automate the creation of calibration curves and subsequent quantification workflows using the autosampler’s auto-dilution function.</p><h4><strong>Automated Dilution Analysis of Organic Acid Standard Solution</strong></h4><p>Automated dilution analysis was conducted using a 1000 mg/L mixed standard solution of ten organic acids. The analytical conditions are shown in Table 2 (pretreatment program : Table 1). 1.0 mL polypropylene vials were used as mixing vials, and septum-sealed vials were used for the undiluted standard solution. Rinse solution (ultrapure water) was used as the diluent. Fig. 3 shows the chromatogram of the 100-fold diluted organic acid mixed standard solution (concentration after auto-dilution : 10 mg/L for each organic acid). The <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library?mainauthorItems=1&amp;search=Nexera+Organic+Acid+Analysis+System"><strong>Nexera Organic Acid Analysis System</strong></a> (pH-buffered electric conductivity detection) was employed for this analysis.</p><h4><strong>Conclusion</strong></h4><p>By utilizing the auto-dilution function in the autosampler, the standard undiluted solution for calibration curve creation can be automatically diluted at any desired dilution ratio. This eliminates the need for manual sample dilution and streamlines the calibration curve creation workflow. Additionally, since the autodilution function can also be applied to sample solutions, only the preparation of undiluted standard and sample solutions is required, allowing for a fully automated process from calibration curve creation to quantitation. As a result, the reduction in pretreatment work contributes to improved work efficiency and productivity.</p><h3><strong>3. Thermo Fisher Scientific / HPLC Symposium: Wide-ranging polynucleotide separation capabilities using Reversed Phase particles with variable pore geometry</strong></h3><ul><li>Poster</li><li><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/po_wide_ranging_polynucleotide_separation_capabilities_po_en_1fdaba9e08.pdf"><strong>Full PDF for download</strong></a></li></ul><p>Polynucleotides such as DNA and RNA serve many uses in the areas of basic research, industrial manufacturing, therapeutics to up/down regulate cellular functions, and as therapeutic and vaccine intermediates (i.e., as an instructional template to produce proteins that 1) supplement/replace ineffective proteins or 2) function as antigens). CRISPR technology using guide RNA (gRNA, ~100mer) to directly modify cellular chromosomes was recently leveraged to create a customized treatment within 6-months for an infant with CPS1 deficiency1. This approach has provided long-term, life-saving enzyme production negating the need for daily treatments. Associated DNA and RNA such as gRNA and mRNA (1000+mer) require detailed characterization to ensure safety and efficacy (e.g., of sufficient quantity and fidelity in delivery vehicles such as lipid nanoparticles). Here, we present a RP particle with complex pore geometry and the effects of mobile phase and temperature for separating DNA/RNA with therapeutic benefits (siRNA-gRNA-mRNA:~ 20-100- 1000+mer). Semi-prep column separations, common for sample recovery for subsequent analyses or sample enrichment for in vitro or in vivo use, is also shown.</p><h4><strong>Materials and methods</strong></h4><h5><strong>Test method(s)&nbsp;</strong></h5><p><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library?mainauthorItems=3&amp;search=DNAPac+RP+column"><strong>DNAPac RP columns</strong></a> packed with 4 µm DNAPac RP media include 2.1 × 50 mm (P/N 088924), 2.1 × 50 mm (P/N 088924), and 21.2 × 150 mm (P/N 080922- 1521232). For instruments, mobile phases, gradient conditions, and other chromatographic operating parameters (flow rate, temperature, injection volume, etc.), please reference the figures and associated text. For all analyses, samples were detected by UV absorbance at 260nm. For 21.2x150mm semi-prep separations, a <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products?category=40&amp;manufacturerItems=3"><strong>conventional (U)HPLC chromatography system</strong></a> with a binary pump, autosampler and detector without column compartment (ambient temperature separations) was used for all analyses. Ion Pairing Agents (Cation Anion): TEAA – Triethylamine Acetate, HAA – Hexylamine Acetate, HFIP – Hexafluoroisopropanol.&nbsp;</p><h5><strong>Data analysis&nbsp;</strong></h5><p>The <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/76"><strong>Thermo Scientific Chromeleon </strong></a>7.2.10 or 7.3 Chromatography Data Systems (CDS) software was used for data acquisition and analysis.</p><h4><strong>Results&nbsp;</strong></h4><h5><strong>DNAPac RP particle characterization – chemistry and pore structure&nbsp;</strong></h5><p>Figure 1 summarizes the chemical and physical properties of the resin, which is based on polymeric divinylbenzene (top left). Unlike conventional silica particles, the polymeric resin is not susceptible to hydrolytic degradation at neither extreme pH (1-14) nor high temperature (90+oC). The aromatic groups also provide π- π bonding with aromatic nucleotides giving different selectivity from conventional alkyl phases incapable of such interactions. The SEM image visually shows the highly variated porous structure of the particles. Barrett-Joyner-Halenda (BJH) N2 adsorption analysis details the surface area contributions of the different pore sizes. From this analysis it is clear that a continuum of pores from 50Å to 2500Å (suitable for small molecules up to macromolecule adsorption, respectively) contributes to the overall surface area of the particle. Based on the complex geometry and resulting pore structure, we commonly refer to the media as a supermacroporous (SMP) particle.</p><h4><strong>Conclusions&nbsp;</strong></h4><ul><li>High resolution separation of nucleic acids varying in length from 10 to 10,000 nucleotides is achieved using an SMP particle with a variable pore structure.</li><li>Polymeric SMP particles are compatible with different mobile phase IP compositions, high pH and high separation temperature, which are critical parameters for optimizing the separation of polynucleotides&nbsp;</li><li>SMP particles provide high resolution separations in both analytical and semi-prep formats</li></ul><h3><strong>4. Waters Corporation / ASMS: Detection and Characterization of PFAS Molecules Using Inclusion and Exclusion Features of Data Directed Analysis (DDA)</strong></h3><ul><li>Poster</li><li><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/720008869_fb6d27e0a0.pdf"><strong>Full PDF for download</strong></a></li></ul><p>Polyfluorinated alkyl substances (PFAS) are bioaccumulative and suspected to contribute to increased cancer risk in humans. Monitoring PFAS in biofluids is possible, but their very low concentrations present analytical challenges.</p><p>Data-Directed Acquisition (DDA) isolates ions that meet defined criteria, fragments them at elevated collision energies, and generates product ion spectra. Because PFAS ions show a characteristic <strong>mass defect</strong> due to fluorine atoms, inclusion lists can enhance their detection. Conversely, exclusion lists derived from background matrix analyses help remove interferences, simplifying ion selection for fragmentation.</p><p>Preliminary tests with mixed small-molecule samples demonstrated the utility of these lists before applying them to PFAS, where inclusion lists contained hundreds of entries and exclusion lists thousands.</p><h4><strong>Methods</strong></h4><ul><li><strong>Instrument:</strong> <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/202"><strong>SELECT SERIES™ Cyclic™ Ion Mobility Mass Spectrometer</strong></a></li><li><strong>Acquisition:</strong> ToF-ESI negative DDA mode, 100 ms survey/MSMS scan times, collision energy ramps optimized by PFAS class</li><li><strong>LC System:</strong> <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/191"><strong>ACQUITY Premier </strong></a>with PFAS Kit and Atlantis Premier BEH C18 AX Isolator Column (2.1 × 50 mm, 5 µm)</li><li><strong>Analytical Column:</strong> <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1952"><strong>ACQUITY UPLC HSS T3 C18</strong></a> (100 × 2.1 mm, 1.8 µm) at 35 °C</li><li><strong>Flow Rate:</strong> 0.3 mL/min; <strong>Injection Volume:</strong> 5 µL; <strong>Autosampler Temp:</strong> 6 °C</li><li><strong>Mobile Phases:</strong><ul><li>A: H₂O:MeOH (95:5) with 2 mM ammonium acetate</li><li>B: MeOH with 2 mM ammonium acetate</li></ul></li><li><strong>Samples:</strong> LCMS QC mixture, native PFAS mixture (PFAC30PAR, Wellington Labs), and human serum</li><li><strong>Software:</strong> <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/635"><strong>MassLynx™ 4.2 for acquisition</strong></a>, <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1544"><strong>waters_connect™ with PFAS library</strong></a> (130 entries) for processing, Tibco Spotfire® for visualization</li></ul><h4><strong>Conclusion</strong></h4><ul><li>ToF-DDA mode on a cyclic ion mobility mass spectrometer is effective for PFAS analysis.</li><li>Inclusion lists based on PFAS mass defect improve real-time detection and intelligent switching.</li><li>Background-derived exclusion lists (up to 9000 entries) further reduce interferences and enhance specificity.</li></ul>

News from LabRulezLCMS Library - Week 37, 2025

<p><strong>In the lab, generating high-quality data is only half the challenge. Processing, reporting and reviewing that data efficiently and in a controlled manner is where the battle for cost-effectiveness and regulatory compliance can be won and lost. That’s why labs have Standard Operating Procedures (SOP) that outline how data should be analysed, reported and reviewed to ensure consistency, productivity and conformity.</strong></p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Fisher_Scientific_Work_Smarter_Review_Faster_with_Chromeleon_CDS_cover_7f2444553e.jpg" alt="Thermo Fisher Scientific: Work Smarter, Review Faster with Chromeleon CDS" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Fisher_Scientific_Work_Smarter_Review_Faster_with_Chromeleon_CDS_cover_7f2444553e.jpg 244w," sizes="100vw" width="1600" height="1025"></p><p>Thermo Scientific <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/76"><strong>Chromeleon Chromatography Data System (CDS)</strong></a> provides a series of tools to aid data processing and reporting while ensuring adherence to regulatory and data integrity guidelines. It also includes another powerful tool, called <strong>View Settings</strong>, that help streamline and control data review by providing an easy way to walk reviewers through the various aspects of the data that should be examined.</p><h4><strong>A smarter way to work</strong></h4><p>One of the View Settings key capabilities is to allow users to configure and save custom collections of panes in the Chromeleon Chromatography Studio. Multiple View Settings files can be created and added to a sequence, each providing different views of the data so that every analyst, reviewer, or supervisor can interact with the data in a way that suits their role which may include emphasizing chromatograms, displaying calibration graphs, highlighting result tables, or presenting system suitability information. This tailored approach reduces time spent navigating between windows or searching for key metrics, enhancing focus, reducing cognitive load and improving accuracy.</p><h4><strong>Guiding the review process step by step</strong></h4><p>Beyond user customization, one of the most practical applications of View Settings is mapping them directly to each step of the SOP-driven review process. For many analysts, daily review involves repeating the same checks in the same order. With View Settings, each stage—like retention time verification, blank injection review, QC checks, and calibration curve validation—can have its own dedicated layout and the reviewer simply clicks between them.</p><p>Each layout displays only the data required for that step, removing distractions and reinforcing SOP adherence. Clicking a peak in one pane instantly highlights related results in others, helping analysts quickly spot issues or trends.</p><p>Out-of-specification results can also be flagged, allowing analysts to focus their attention where it’s needed most. This targeted approach helps streamline decision-making and reduces review time without compromising quality.</p><blockquote><p><a target="_blank" rel="noopener noreferrer" href="https://www.youtube.com/watch?v=eVlYCOzFiSg"><strong>Thermo Scientific Chromeleon CDS view settings</strong></a></p><p>See how Chromeleon CDS enables users to create custom view settings to guide data review and ease training requirements</p></blockquote><h4><strong>Consistency across the lab</strong></h4><p>Beyond individual productivity, View Settings support lab-wide consistency. They can be saved, shared, and embedded in eWorkflow™ templates to standardize review processes across teams and sites. When procedures change, updated layouts can be rolled out with minimal disruption.</p><p>They also simplify onboarding. New users can get up to speed faster, with pre-configured layouts, reducing complexity and cutting training time.</p><h4><strong>Real benefits, every day</strong></h4><p>So, what do labs gain from using View Settings?</p><ul><li><strong>Faster data review</strong>, with only the data you need at each step</li><li><strong>Reduced training time</strong>, thanks to guided, intuitive layouts</li><li><strong>Fewer errors</strong>, as users follow structured review paths</li><li><strong>Improved consistency</strong>, especially across large teams or global sites</li><li><strong>Flexible control</strong>, with tools to update and deploy views centrally</li><li><strong>Regulatory compliance</strong>, with easily documented steps and audit trails</li></ul><h4><strong>Final thoughts</strong></h4><p>As labs handle more data and complexity, tools that simplify the user experience aren’t optional — they’re essential. Chromeleon View Settings make data review faster, smarter, and more consistent. They might not be the flashiest feature — but in a well-run lab, they could be one of the most valuable.</p><h5><strong>Want to learn more about time-saving features within Chromeleon software?</strong></h5><p>Take a look at our <a target="_blank" rel="noopener noreferrer" href="https://event.on24.com/eventRegistration/EventLobbyServlet?target=reg20.jsp&amp;eventid=5017954&amp;sessionid=1&amp;key=370D77F31338CF6F6F92F8321937735E&amp;groupId=6227300&amp;sourcepage=register"><strong>Chromeleon knowledge byte webinar series</strong></a> or visit the <a target="_blank" rel="noopener noreferrer" href="https://www.thermofisher.com/cz/en/home/industrial/chromatography/chromatography-learning-center/chromeleon-cds-information.html"><strong>Chromeleon university</strong></a> for more how-to-videos.</p><blockquote><p><a target="_blank" rel="noopener noreferrer" href="https://www.linkedin.com/showcase/72003132/admin/dashboard/"><strong>Visit us on LinkedIn</strong></a><strong>:</strong> #Chromeleon #Software #LabProductivity</p><p><strong>Zoe Julian</strong></p><p>Zoe Julian is a Product Marketing Manager for Chromatography and Mass Spectrometry software at Thermo Fisher Scientific. With over 12 years' experience of working with chromatography and mass spectrometry techniques with a background in GC and GC-MS(/MS) organic environmental analysis, she has helped many laboratories and industries improve their workflows through a unique understanding of their challenges. Transitioning to a focus on Chromeleon CDS she has shown customers how software solutions can improve their productivity and support their day-to-day operations.</p></blockquote>

Work Smarter, Review Faster with Chromeleon CDS

<p><strong>In our recent blog on </strong><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/article/5662"><strong>selecting software for targeted MS quantitation</strong></a><strong>, we outlined five key criteria labs should evaluate: simplified workflows, flexible access, scalability, regulatory readiness, and MS-native capabilities. These principles increasingly define how labs operate today, where chromatography and mass spectrometry often work hand in hand to deliver confident results— and they are foundational to </strong><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/76"><strong>Chromeleon 7.4 software</strong></a>.</p><p>This release reflects how analytical workflows are changing. Workflows are no longer confined to individual techniques or isolated systems. From development through QA/QC and regulated use, laboratories need consistency in how data is created, processed, reviewed, and governed across instruments, users, and sites.</p><p>Chromeleon 7.4 software supports this evolution by bringing chromatography and mass spectrometry together within a single enterprise-ready environment, helping reduce variability, strengthen compliance, and scale operations without increasing complexity.</p><h3><strong>1. Simplified data and workflow management</strong></h3><p>Quantitative workflows can generate significant volumes of data, but challenges often begin earlier, during method development. In many labs, moving from exploratory method development into validated, routine analysis still requires rebuilding methods, switching systems, or reconfiguring workflows. This adds time, variability and risk.</p><p>Chromeleon 7.4 software helps eliminate these barriers by supporting the entire analytical lifecycle — from method creation through routine acquisition, processing, and reporting, within a single, cohesive environment. This continuity reduces setup time, preserves consistency as methods evolve, and supports both development and high-throughput analysis.</p><p>Enhanced visualization tools support confident decision-making. The fragment visualization pane displays MS² and MS³ fragments alongside chromatographic traces, while integrated isotopic pattern simulation enables rapid confirmation of expected results without relying on external tools.</p><p>Together, these capabilities reduce workflow reconfiguration, enabling laboratories to minimize variability and reduce the risk of errors introduced during method transfer or routine deployment.</p><blockquote><p>See this in practice – <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/webinar/5321"><strong>Extending the dynamic range of GLP-1 quantitation using the Thermo Scientific Stellar MS and Chromeleon software</strong></a></p></blockquote><h3><strong>2. Connected, controlled, and collaborative</strong></h3><p>Today’s laboratories rarely operate under one roof. Whether across departments or global sites, teams need to collaborate while maintaining data integrity and compliance.</p><p>With centralized data access and flexible remote control, Chromeleon 7.4 software enables secure collaboration. The Business Continuity Repository enhances existing network failure protection by replicating key files locally, allowing uninterrupted operation even during server outages. Analysts stay productive, and data remains protected.</p><p>This flexibility supports hybrid work models, multi-site operations, and continuous productivity — all without compromising data control.</p><blockquote><p>Learn more in our recent webinar –<strong> </strong><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/webinar/5232"><strong>Targeted MS quantitation – controlled and accessed from anywhere</strong></a></p></blockquote><h3><strong>3. Designed for modern, scalable workflows</strong></h3><p>As analytical workloads grow and diversify, software must scale seamlessly across instruments, users, and sites.</p><p>Chromeleon 7.4 software integrates advanced MS workflows into a single platform that also supports multiple separation techniques including LC, GC, IC and CE. This allows laboratories to standardize how data is acquired, processed, reviewed, and managed.</p><p>Standardizing workflows within one platform reduces reliance on disconnected systems, supporting operational consistency and simplifying oversight for QA and IT teams. Centralized administration supports coordinated updates and uptime, while open integration capabilities enable connection to broader digital ecosystems such as LIMS.</p><h3><strong>4. Designed with compliance in mind</strong></h3><p>In regulated environments, compliance can’t be an afterthought — it must be built into the foundation. This Chromeleon release strengthens its already robust compliance framework with features that promote transparency, integrity, and control throughout the analytical lifecycle.</p><p>Built-in support for system suitability testing and controlled processing helps ensure consistent method performance throughout routine use. Enhanced audit trail policies improve visibility into data changes, while processing visibility controls ensure results are viewable only once saved — reinforcing traceability and data integrity.</p><p>By embedding quality and control into analytical workflows, Chromeleon software reinforces transparency and confidence across the data lifecycle. These capabilities support alignment with 21 CFR Part 11, EU Annex 11, and GxP guidelines — without relying on external tools or manual workarounds.</p><blockquote><p>Discover how – <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/webinar/5583"><strong>Safeguard dataset quality in LC-MS analysis with system suitability testing and intelligent run control</strong></a></p></blockquote><h3><strong>5. Enterprise-ready platform</strong></h3><p>As laboratories expand across departments and global sites, consistency becomes as important as capability.</p><p>Chromeleon software is designed to support enterprise operations through centralized administration, standardized governance across chromatography and MS workflows, data continuity protection via the Business Continuity Repository, and integration readiness with laboratory informatics ecosystems such as LIMS.</p><p>By consolidating workflows within a single CDS environment, laboratories can coordinate updates, maintain operational consistency, and support growing analytical demands — without relying on disconnected systems.</p><h3><strong>Why now?</strong></h3><p>Laboratories are under increasing pressure to manage growing data volumes, support multiple techniques, and meet rising compliance expectations — often with limited resources.</p><p>As workflows expand across teams and sites, laboratories need software that is reliable, scalable, and flexible enough to support both routine and advanced analysis without adding operational complexity.</p><p><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/76"><strong>Chromeleon software</strong></a> helps organizations meet these demands by providing a single, enterprise-ready platform for acquiring, managing, reviewing, and trusting analytical data — across chromatography and mass spectrometry alike.</p><ul><li>To explore how these capabilities come together in real-world workflows, take a look at our recent webinars and experience <a target="_blank" rel="noopener noreferrer" href="https://www.thermofisher.com/content/lifetech/global/en/home/industrial/chromatography/chromatography-data-systems-cds/cds-software-built-mass-spectrometry.html"><strong>Chromeleon 7.4 software</strong></a> in action.<br>&nbsp;</li><li><strong>Visit us on&nbsp;</strong><a target="_blank" rel="noopener noreferrer" href="https://www.linkedin.com/showcase/72003132/admin/dashboard/"><strong><u>LinkedIn:</u></strong></a>&nbsp;#Chromeleon #MS #Chromatography #Compliance</li></ul>

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