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;<h4>Understanding the analytical science landscape&nbsp;</h4>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.<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"><h4>The data security challenge&nbsp;</h4>Data acquisition, processing, storage and reporting has traditionally been conducted on isolated, static hardware-bound workstations. This approach presents significant security risks:<ul><li>Single point of failure: 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>Accessibility and convenience: 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>The case for centralized data management&nbsp;</h4>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:<ul><li>Reduced risk: 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>Enhanced data integrity: 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>Remote access and flexibility: Centralized data storage allows users to securely and conveniently access data from anywhere without manual transfer or copying the data.&nbsp;</li></ul><h4>Data retention, integrity and auditing&nbsp;</h4>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.<ul><li>Data integrity and audit trails: Separating acquisition from storage lets organizations ensure long-term raw data integrity and traceability by controlling access and providing audit trails.&nbsp;</li><li>Secure data retention: 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>Practical implementation considerations for data security&nbsp;</h4>Chromatography and mass spectrometry users looking to deploy a centralized data management system should consider some data security essentials:<ul><li>Secure data transfer protocols: Use of encrypted channels for transferring data from the acquisition point to the central storage system.&nbsp;</li><li>Robust authentication mechanisms: Multi-factor authentication (MFA) to control access to both acquisition and storage systems. Single sign-on (SSO) systems also offer convenience.&nbsp;</li><li>Accessible audit trails and monitoring: Conducting regular security audits and continuous monitoring to detect and respond to potential threats promptly.&nbsp;</li><li>Leverage cloud solutions: 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>Compliance-focused data management: 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>Conclusion&nbsp;</h4>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;

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

News from LabRulezLCMS Library - Week 15, 2025

News from LabRulezLCMS Library - Week 16, 2025

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: Is your CDS future-ready?For many labs, the debate boils down to two options: upgrade your existing system or make the leap to a new CDS vendor. Let’s dive into the pros, cons, and eyebrow-raising surprises each path might hold.<h3>Option 1: Upgrading your existing CDS</h3><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">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?<h5>Pros:</h5><ul><li>Familiarity breeds efficiency: Your team already knows the system. No steep learning curves or eye-twitch-inducing training sessions.</li><li>Less downtime: Upgrades are often smoother than full system replacements, keeping your lab running (almost) seamlessly.</li><li>Compliance confidence: Most vendors ensure their updates align with the latest regulations—goodbye, sleepless nights over audits.</li></ul><h5>Cons:</h5><ul><li>Old dog, new tricks? Even with upgrades, legacy systems can struggle to keep pace with cutting-edge analytics and integrations.</li><li>Hidden costs: Licenses, hardware tweaks, or specialized support for the upgrade might nibble away at your budget.</li><li>Patchwork problems: If your system is a Frankenstein’s monster of add-ons and workarounds, upgrading might only prolong the inevitable switch.</li></ul><blockquote><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></blockquote><h3>Option 2: Swapping to a new CDS vendor</h3>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.<h5>Pros:</h5><ul><li>Modern marvels: Newer systems boast advanced features like AI-driven analytics, better user interfaces, and faster processing.</li><li>Future-proofing: Switching vendors can prepare your lab for the next decade (or two) of innovation.</li><li>Reduced hardware (IT): Say goodbye to server management and hello to cloud-based or hybrid solutions.</li></ul><h5>Cons:</h5><ul><li>The training gauntlet: Even the most intuitive systems require staff retraining, which can lead to productivity dips (and a few grumbles).</li><li>Compatibility chaos: Migrating data from one system to another can be trickier than navigating a regulatory audit.</li><li>Cost considerations: A new CDS is an investment—make sure your CFO is ready to back the budget.</li></ul><h3>Key considerations for both paths</h3><ol><li>Compliance is king: Whether you upgrade or switch, ensure your CDS meets the latest regulatory standards (think ALCOA+ principles).</li><li>Hardware matters: If your current system needs hardware upgrades just to keep up, a vendor switch might give you more bang for your buck.</li><li>People power: 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>The bottom line: To upgrade or to switch?</h3>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.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: Is it time for a fresh start?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">Migration and Update of the Chromatography Data System</a><blockquote>Visit us on <a target="_blank" rel="noopener noreferrer" href="https://www.linkedin.com/showcase/72003132/admin/dashboard/">LinkedIn:</a> #Chromeleon #CDS #ChromatographyDataSystem</blockquote>

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

News from LabRulezLCMS Library - Week 17, 2025

News from LabRulezLCMS Library - Week 19, 2025

News from LabRulezLCMS Library - Week 22, 2025

Our Library never stops expanding. What are the most recent contributions to LabRulezLCMS Library in the week of 9th June 2025? Check out new documents from the field of liquid phase, especially HPLC and LC/MS techniques!<blockquote>👉 <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library">SEARCH THE LARGEST REPOSITORY OF DOCUMENTS ABOUT LCMS AND RELATED TECHNIQUES</a></blockquote><blockquote>👉 Need info about different analytical techniques? Peek into <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library">LabRulezGCMS</a> or <a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/library">LabRulezICPMS</a> libraries.</blockquote>This week we bring you application notes by Agilent Technologies, Shimadzu and Thermo Fisher Scientific!<h3>1. Agilent Technologies: Analysis of Oligonucleotides Using Ion-Pairing Alternatives on the Agilent Pro iQ Plus</h3><ul><li>Application note</li><li><a target="_blank" rel="noopener noreferrer" href="https://lcms.cz/labrulez-bucket-strapi-h3hsga3/an_oligonucleotide_analysis_pro_iq_plus_5994_8337en_agilent_87863ea5c1.pdf">Full PDF for download</a></li></ul>Oligonucleotides are an emerging therapeutic modality that target and modulate gene expression through the silencing or degradation of mRNA. Once an mRNA target is identified, the antisense sequence must be optimized with strategically incorporated chemical modifications to improve pharmacokinetics1 , affinity, and minimize off-targeting or mismatching.2&nbsp;Ion-pair reversed-phase LC/MS is commonly used to confirm the molecular weights of target oligo sequences to ensure proper synthesis. However, using alkylamines as ion-pairing agents often requires dedicated instrumentation. Furthermore, toxic and cost-prohibitive perfluorinated alcohols such as HFIP (hexafluoroisopropanol) are required for optimal chromatographic separation and MS sensitivity.&nbsp;In this application, an alternative reversed-phase approach was used for molecular confirmation of oligonucleotides. The method used ammonium bicarbonate instead of ion pairing, while still providing sufficient chromatographic retention and MS sensitivity. Twenty replicate injections of three different antisense oligonucleotides and five replicates of a single siRNA were performed to ensure the applicability and reproducibility of the method.<h4>Experimental&nbsp;</h4><h5>Instrument configuration&nbsp;</h5>This experiment was conducted using the following instrument configuration:<ul><li>Agilent <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library?manufacturerItems=1&amp;search=InfinityLab+Pro+iQ+Plus+LC%2FMS">InfinityLab Pro iQ Plus LC/MS</a> system (G6170A)&nbsp;</li><li>Agilent Infinity II 1290 bio binary pump (G7120A)&nbsp;</li><li>Agilent Infinity II 1290 bio multisampler (G7167B)&nbsp;</li><li>Agilent Infinity II 1290 bio column compartment (G7116B)&nbsp;</li><li>Agilent Infinity II 1260 diode array detector HS (G7117C)&nbsp;</li></ul>Although this analysis used an <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library?manufacturerItems=1&amp;search=Infinity+II+LC">Infinity II LC</a> configuration, comparable results can be achieved on the <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library?manufacturerItems=1&amp;search=Infinity+III+LC">Infinity III LC</a> system with no changes to method parameters.<h4>Results and discussion</h4>Established in 1997, an alkylamine ion pair with perfluorinated alcohol as the acidic modifier is the preferred mobile phase for LC/MS analysis of oligonucleotides.3 This is due to its chromatographic performance and electrospray efficiency, especially when compared to mobile phases using acetate as the counter ion. Extensive work has further demonstrated a wide experimental design space when using this powerful ion-pairing system.4&nbsp;However, there are consequences when using alkylamine and HFIP for LC/MS methods. First, optimization of buffer components is necessary since oligo modifications and sequence affect electrospray desorption and chromatography.5 Second, alkylamine may contaminate ionization sources and LC systems, leading to background peaks if polarity is switched back to positive mode. Consequently, this requires extensive cleaning/passivation of LC components and ion source surfaces. Even then, some labs may dedicate systems to negative mode due to the adsorption of alkylamines onto the LC/MS system. Finally, alkylamine-containing mobile phases have a short shelf life if not kept sealed under argon gas, and thus, mobile phases must be made fresh, sometimes daily, to ensure consistent method performance.&nbsp;For labs performing molecular weight confirmation workflows where many oligos are analyzed, optimizing mobile phase conditions may not be feasible. Additionally, LC/MS downtime due to instrument maintenance and daily preparation of buffers may lead to sample backlogs, which for many labs can be a considerable challenge. A more practical approach would be to use a non-ion-pairing, reversed-phase methodology.&nbsp;Recent work provides a more practical and cost-effective alternative to ion pairs, using an ammonium bicarbonate (NH4 HCO3) buffer and methanol as the strong solvent.6 This is an advantageous method for molecular weight confirmation, as ESI sensitivity and chromatographic performance are sufficient, even with minimal optimization of the mobile phase and gradient. Further, this referenced work postulates that carbon dioxide outgassing facilitates droplet formation, while ammonia evaporation contributes to proton adduction, thus allowing for positive mode analysis. This, therefore, eliminates the need to dedicate a system for negative mode analysis.<h4>Conclusion</h4>The method described in this application note provides a practical approach for medium- to high-throughput molecular confirmation of synthetic oligonucleotides. The Agilent Pro iQ Plus demonstrates excellent resolution and sensitivity for a unit mass detector, even at high m/z ranges that exceed the capabilities of many single quadrupole detectors. The method uses a novel ammonium bicarbonate mobile phase, providing sufficient LC/MS performance for labs analyzing many types of oligos, including antisense oligonucleotides and siRNAs. LC and MS results described in this application note are reproducible. Data analysis workflows are simplified using Agilent OpenLab CDS MS spectral deconvolution, which is automated by unattended processing methods that require minimal optimization.<h3>2. Shimadzu: One System, Multiple Solutions: Analysis of PFAS &amp; Cyanotoxins in Water Adhering to EPA 537.1, 544, and 545&nbsp;</h3><ul><li>Application note</li><li><a target="_blank" rel="noopener noreferrer" href="https://lcms.cz/labrulez-bucket-strapi-h3hsga3/an_02_ssi_176_en_792c78f426.pdf">Full PDF for download</a></li></ul>User Benefits<ul><li>A single Shimadzu LCMS-8060RX triple quadrupole mass spectrometer can successfully quantitate both PFAS and cyanotoxins in water with automatic method switching.</li><li>With only a five-minute rinsing time between methods, the system maintains high accuracy and sensitivity over an extended run time, even with multiple injections and method changes.</li><li>This single system approach allows laboratories to respond swiftly to emergencies, like Harmful Algae Blooms, while minimizing disruption to routine PFAS testing and eliminating the need to invest in multiple instruments.</li></ul>Per- and Polyfluoroalkyl Substances (PFAS) are a group of synthetic chemicals extensively used in consumer products (e.g., food packaging materials and non-stick coatings) and industrial applications such as firefighting foams and polymer/plastics manufacturing. Their remarkable properties, including high stability and resistance to degradation, coupled with widespread usage, have led to their persistent accumulation in the environment. Consequently, regulatory and governmental organizations, including the US Environmental Protection Agency (EPA) and the European Chemicals Agency (ECHA)1, are working to restrict their presence in the environment.&nbsp;In the United States, EPA Method 537.1 is one of the approved methods by EPA for the analysis of PFAS in drinking water. It targets 18 compounds, utilizing solid-phase extraction (SPE) followed by liquid chromatography-tandem mass spectrometry (LC-MS/MS) for detection at low ng/L concentrations2. EPA Method 533 is the only other EPAapproved method for PFAS analysis in drinking water. It follows a workflow similar to that of EPA Method 537.1 but expands the target list to include 25 PFAS compounds3.&nbsp;PFAS is not the only concern—other contaminants in drinking water can also pose significant health risks. Cyanobacteria, also referred to as blue-green algae, are photosynthetic organisms that thrive in both freshwater and marine ecosystems. The frequency and occurrence of Harmful Algae Blooms (HABs) have risen substantially over the years, primarily due to human-induced inputs of phosphorus and nitrogen into aquatic systems, fueling the global increase in harmful algal blooms. These organisms can significantly affect water quality by producing cyanotoxins such as cylindrospermopsin, anatoxin-a and microcystins. Exposure to these cyanotoxins can cause a range of adverse health effects in humans and animals, from mild skin irritations to severe illnesses4.&nbsp;The US EPA has established Methods 544 and 545 as analytical protocols for detecting cyanotoxins in drinking water and freshwater. EPA Method 544 is designed to detect microcystins and nodularin5, while EPA Method 545 targets cylindrospermopsin and anatoxin-a 6. Both methods employ liquid chromatography-tandem mass spectrometry (LCMS/MS) for precise analysis.Ideally, separate instruments should be dedicated to analyzing PFAS and cyanotoxins to minimize the risk of contamination and interference. However, with the growing demand for water testing and rapid turn-around-times during emergencies that may alter routine testing, a single system capable of handling multiple methods offers a more costeffective solution. This application demonstrates the accurate and robust quantification of PFAS and cyanotoxins, performed in accordance with EPA Methods 537.1, 545, and 544, using a single Shimadzu LCMS-8060RX triple quadrupole mass spectrometer with automatic method switching.<h4>Method</h4>System configuration: A Shimadzu <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library?manufacturerItems=3&amp;search=LCMS-8060RX">LCMS-8060RX</a> triple quadrupole mass spectrometer (Figure 1) was used to quantify the PFAS and cyanotoxins in water. The front-end liquid chromatography (LC) system was configured with the Shimadzu LC-40 series, ensuring seamless automation, method switching, and high efficiency. Key modules include three degassers (one 3-channel and two 5-channel), two LC40 solvent pumps equipped with low-pressure gradient (LPGE) modules, an autosampler, a system controller, a column oven with two column switching valves (one 6-port, 2-position valve and one 7-port, 6-position valve).PFAS contamination can originate from solvent containers and consumables used in the LC system. To minimize background interference, a delay column is implemented before the autosampler to separate background PFAS from target analytes.<h4>Conclusion&nbsp;</h4>This study demonstrates the successful quantification of PFAS (EPA 537.1) and cyanotoxins, including microcystins and nodularin (EPA 544) as well as cylindrospermopsin and anatoxin-a (EPA 545), using a single triple quadrupole mass spectrometer with automatic method switching. By leveraging this streamlined approach, we achieved precise and reliable measurements while maintaining high accuracy and sensitivity across extended analytical runs, even with multiple injections and frequent method transitions.&nbsp;A key advantage of this approach is the efficient switching between analytical methods with only a five-minute rinse between methods. This ensures complete removal of residual analytes and prevents mobile phase contamination, allowing smooth transitions between PFAS and cyanotoxin analysis without compromising data quality. The rapid automatic rinsing process eliminates the need for extensive manual intervention, reducing instrument downtime and increasing overall laboratory productivity.&nbsp;By consolidating multiple analytical methods into a single instrument, this approach minimizes the need for separate systems, thereby reducing both capital investment and maintenance costs. This single system enables laboratories with the capability to respond quickly to emergencies, such as HABs, without major disruption of their routine testing, for PFAS and potentially other organic contaminants. Furthermore, automation significantly enhances operational efficiency by minimizing manual labor requirements, improving reproducibility, and optimizing high-throughput sample analysis. This method provides a cost-effective and reliable solution for laboratories performing environmental monitoring and regulatory compliance testing.<h3>3. Thermo Fisher Scientific: Comprehensive screening of per- and polyfluoroalkyl substances (PFAS) in textiles: Utilizing combustion ion chromatography for total organic fluorine (TOF) analysis</h3><ul><li>Application note</li><li><a target="_blank" rel="noopener noreferrer" href="https://lcms.cz/labrulez-bucket-strapi-h3hsga3/an_003571_ic_Integrion_fluoride_textiles_an003571_na_en_8643b1e42a.pdf">Full PDF for download</a></li></ul>Per- and polyfluoroalkyl substances (PFAS) are used globally across various industries and comprise thousands of individual compounds. These amphipathic substances are extensively incorporated into textile-based products, such as clothing, carpets, and other household items to provide waterproofing, oil, dirt, and heat protection, as well as increased durability. PFAS can be released from functional textiles according to an outdoor aging study.1 The Department of Toxic Substances Control (DTSC) has found that treated textiles and leathers are major sources of PFAS exposure for people and the environment, particularly through inhalation when using these products. PFAS also contribute to widespread environmental contamination, similar to other consumer products like food packaging and cosmetics.2Traditionally, PFAS testing has been conducted using liquid chromatography coupled with triple quadrupole mass spectrometry (LC-QQQ). While LC-QQQ is a targeted analytical technique, its results are limited to compounds for which standards are available. Consequently, these targeted studies do not necessarily provide a comprehensive measurement of the total PFAS in samples. Recently, laboratories have focused on developing and validating lower-cost alternatives that offer a more comprehensive measure of total PFAS content. This has led to the development of several methods for measuring total fluorine (TF) as a proxy for total PFAS contamination in textiles. Technologies employed in these methods include combustion ion chromatography (CIC)5 and particle-induced γ-ray emission spectroscopy (PIGE).6 However, measuring only TF is not a reliable proxy for PFAS, as it includes both organic and inorganic fluorine, the latter of which is not considered PFAS. Using TF as a measure of PFAS may result in overestimating the amount of PFAS in samples.&nbsp;California AB 1817 introduces a new methodology for testing PFAS contamination or intentional use of PFAS in fabrics based on the amount of TOF in the sample. This is a significant change from previous approaches, employing a non-specific untargeted method to PFAS detection and quantification. In this study, we developed a method to determine TOF in textiles using CIC. CIC offers excellent sensitivity and versatility, independent of sample thickness, and the capability for direct ion chromatography (IC) analysis to determine inorganic fluorine (IF).<h4>Experimental&nbsp;</h4><h5>Equipment&nbsp;</h5>A <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/408">Thermo Scientific™ Dionex™ Integrion™ HPIC™ System</a> (P/N 22153-60306) including:&nbsp;<ul><li>Eluent generator&nbsp;</li><li>Pump&nbsp;</li><li>Degasser&nbsp;</li><li>Conductivity detector&nbsp;</li><li>Column oven temperature control&nbsp;</li><li>Detector-suppressor compartment temperature control&nbsp;</li></ul>Nittoseiko Automatic Combustion Unit Model AQF–2100H system* including:&nbsp;<ul><li>Automatic Sample Changer ASC-270LS&nbsp;</li><li>Horizontal Furnace Model HF-210&nbsp;</li><li>Gas Absorption Unit GA-211&nbsp;</li><li>External Solution Selector ES-210&nbsp;</li><li>*Any combustion oven with equivalent performance will work.</li></ul><h5>Software&nbsp;</h5><ul><li><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/76">Thermo Scientific™ Chromeleon™ Chromatography Data System (CDS)</a> Version 7.3 1 with DDK driver to control the combustion system</li></ul><h4>Results and discussion</h4><h5>TOF in textile samples by CIC</h5>The TF in a sample is defined as the sum of TIF and TOF. In this study, TOF was determined by subtraction of TIF from TF. After combusting the solid sample, TF was measured using IC. High concentrations of TF (&gt;100 ppm) were observed in five of the six samples tested (Table 2).&nbsp;TIF was measured using IC after extracting the ground textile samples with DI water. The contribution of TIF to TF was found to be very small (&lt;1 ppm) as shown in Table 2. Even after subtracting TIF, the TOF remained above 100 ppm for five of the samples. Therefore, the five samples did not meet the regulatory limit of 100 ppm TOF set by the state of California.3&nbsp;Figure 5 shows the IC chromatograms of TF and TIF of Sample #1. Fluoride is well separated from other anions that may be present in samples, allowing for accurate determination.<h4>Conclusion&nbsp;</h4>We developed a sensitive and accurate method using CIC to determine TOF in textiles. The method offers a detection limit of 0.37 ppm, which is significantly lower than the regulatory threshold of 100 ppm, ensuring reliable detection of PFAS. Spiked recovery experiments show the method’s accuracy falls within a range of 85–105%. This TOF method is beneficial for manufacturers who want to ensure compliance with current state regulations. Moreover, the CIC workflow provides a more comprehensive understanding of the total PFAS and fluorinated content in textiles compared to LC-MS targeted approaches, offering greater clarity about the potential PFAS contamination in textiles.

News from LabRulezLCMS Library - Week 24, 2025

Our Library never stops expanding. What are the most recent contributions to LabRulezLCMS Library in the week of 16th June 2025? Check out new documents from the field of liquid phase, especially HPLC and LC/MS techniques!<blockquote>👉 <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library">SEARCH THE LARGEST REPOSITORY OF DOCUMENTS ABOUT LCMS AND RELATED TECHNIQUES</a></blockquote><blockquote>👉 Need info about different analytical techniques? Peek into <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library">LabRulezGCMS</a> or <a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/library">LabRulezICPMS</a> libraries.</blockquote>This week we bring you brochure by Agilent Technologies and application notes by Shimadzu, Thermo Fisher Scientific and Waters Corporation!<h3>1. Agilent Technologies: PFAS Analysis Without Compromise</h3><ul><li>Brochure</li><li><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/br_sample_prep_solutions_for_environmental_pfas_analysis_5994_8377en_agilent_f4acd7c313.pdf">Full PDF for download</a></li></ul>The brochure presents Agilent’s comprehensive solutions for environmental PFAS (per- and polyfluoroalkyl substances) analysis, designed to support laboratories in meeting increasingly stringent regulatory standards. Given the persistence and bioaccumulative nature of PFAS in water, soil, and biological samples, effective and contamination-free sample preparation is crucial. Agilent offers a complete range of solid phase extraction (SPE) cartridges and start-up kits specifically tailored for EPA and ISO PFAS methods, including EPA 533, 537.1, and 1633, as well as ISO 21675:2019. These tools ensure high recovery rates, method compliance, and minimal contamination risk.At the heart of Agilent’s offering are the Bond Elut PFAS WAX and Bond Elut PFAS WAX/Carbon S dual-phase cartridges. The WAX cartridges utilize polymeric PSDVB sorbent with diamino functionality for strong retention and selectivity, making them ideal for extracting a broad range of PFAS classes, from carboxylic and sulfonic acids to fluorotelomer sulfonates and polyfluoroalkyl ethers. The dual-phase WAX/Carbon S cartridges combine high PFAS recovery with superior matrix cleanup, effectively handling complex samples like biosolids and fish tissues in compliance with EPA Method 1633.Agilent ensures batch-to-batch consistency through rigorous quality control. Each cartridge batch comes with a Certificate of Analysis (CoA), verifying PFAS cleanliness and recovery. This level of assurance helps labs reduce verification workload while ensuring reliable, reproducible results. Additionally, the products are compatible with automated sample preparation systems, which is essential for high-throughput labs aiming to optimize workflow efficiency.To further support labs, Agilent offers specialized PFAS Start-Up Kits and PFC-free HPLC conversion kits for ultratrace PFAS analysis. These complete workflow solutions include vials, columns, filters, and sorbents engineered to prevent PFAS contamination. Whether the application is environmental or food-related, Agilent’s portfolio equips laboratories with the tools they need to conduct PFAS testing with confidence, accuracy, and regulatory compliance.<h3>2. Shimadzu: Chiral Amino Acid Analysis Using a Single Quadrupole Mass Spectrometer</h3><ul><li>Application note</li><li><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/an_01_00870_en_19d0c986a5.pdf">Full PDF for download</a></li></ul>User Benefits<ul><li>Separation with a chiral column enables direct analysis of chiral amino acids without pretreatment by derivatization.</li><li>By using a high-performance single quadrupole LC-MS system, even trace quantities of D-amino acids can be detected in foods and cosmetics</li></ul>Of the 20 types of amino acids included in proteins, optical isomers exist for all but glycine. Most naturally occurring amino acids are L-amino acids, but advancements in analytical technology have revealed the presence of D-amino acids in many organisms. It is also becoming evident that D-amino acids have different physiological functions than L-amino acids. Consequently, D-amino acids perform attracted attention in basic research related to their physiological and medical functions and for applications in the fields of food, health, and beauty.&nbsp;This Application News article describes using a single quadrupole LC-MS system with a crown ether-type chiral column to analyze chiral amino acids, which enables rapid analysis of chiral amino acids without derivatization pretreatment. If a comprehensive analysis of all hydrophilic metabolites that includes amino acids is required, refer also to Application News No. 01-00334-EN, which describes a useful technique forsuch analysis.<h4>Instruments and Analysis Conditions&nbsp;</h4>Analysis was performed with a <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library?manufacturerItems=3&amp;search=Nexera+series+HPLC+">Nexera series HPLC </a>system that was combined with an <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library?manufacturerItems=3&amp;search=LCMS-2050">LCMS-2050</a> LC-MS system (Fig. 1). Although compact, the LCMS-2050 single quadrupole mass spectrometer offers easy operability and outstanding performance. Equipped with a DUIS heated ion source, which provides the benefits of both ESI and APCI, it can analyze masses ranging from m/z 2 to 2000. That makes it well suited for simultaneously analyzing all metabolites, including amino acids, as described in Application NewsNo. 01-00334-EN.&nbsp;The analysis condition settings for HPLC and MS are shown in Table 1. The analysis conditions for LCMS-2050 was configured based on the analysis conditions in the LC/MS/MS Method Package for D/L Amino Acids. Using a crown ether-type chiral column enables the chiral separation of all amino acids except proline, which is a secondary amine.<h4>Conclusion&nbsp;</h4>This article describes using a chiral column and a single quadrupole LC-MS system to analyze chiral amino acids. The technique enables direct analysis of chiral amino acids without derivatization pretreatment. Although sensitivity is lower than a triple quadrupole LC-MS system, it offers equivalent or higher sensitivity than a quadrupole time-of-flight LC-MS system or a fluorescence detector. So while it is not appropriate for analyzing ultra-trace concentrations of chiral amino acids, it is well suited to analyzing foods and other samples that contain large amounts of chiral amino acids. It also offers good throughput, with the ability to analyze samples within 15 minutes, even if that involves switching between (+) and (-) columns to separate components from contaminants in the samples. This also makes it well suited for analyzing large quantities of samples. Widespread adoption of the described techniques for chiral amino acid analysis can be expected to lead to continuous advancements in the R&amp;D of foods, cosmetics, and othersamples.<h3>3. Thermo Fisher Scientific: Enhanced screening of PFAS compounds in wastewater: Implementing U.S. EPA Method 1621 with improved combustion-ion chromatography</h3><ul><li>Application note</li><li><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/an_003774_ic_ic_systems_combustion_environmental_an003774_na_en_db0fb51b4c.pdf">Full PDF for download</a></li></ul>Per- and polyfluoroalkyl substances (PFAS) is the collective name for over 14,000 synthetic fluorinated compounds. A PFAS compound is defined as a compound containing a fully fluorinated methyl group or methylene on an alkane functional group (Organisation of Economic Co-operation and Development (OECD)) or as a fluorinated compound with at least two adjacent saturated carbons with one carbon fully fluorinated and the other at least partially fluorinated (U.S. Environmental Protection Agency (EPA)).1,2 Since the 1940s, PFAS have been prevalent in many polymers, surfactants, fire-suppression chemicals, industrial products, and consumer products.3-6 In addition to their extensive presence, PFAS compounds are persistent and bioaccumulate. Consequently, PFAS compounds are an environmental contamination concern. Toxicological studies of several PFAS compounds, such as perfluorooctanoic acid (PFOA) and perfluorooctane sulfonate (PFOS), indicate the potential for acute to chronic effects impacting reproductive health.7-11 Fewer studies have been conducted on the thousands of other compounds grouped under the EPA PFAS classification.2The U.S. EPA has defined targeted and non-targeted analysis methods for PFAS.12-18 Combustion-ion chromatography (C-IC) was previously demonstrated as a screening method for PFAS; PFAS compounds are converted to HF, and the subsequent fluoride is analyzed by ion chromatography (IC) with suppressed conductivity detection.19-24 This technique is incorporated into EPA Method 1621 for non-targeted determinations of PFAS as adsorbable organic fluorine (AOF).25-28 Our results from the EPA Method 1621 multi-laboratory study are also published in the Thermo Scientific Application Note AN002748 with additional tips for successful implementation in the Thermo Scientific Technical Note TN003056.29,30&nbsp;In the EPA Method 1621 collaboration study, we found that reduced baseline contamination and increased sensitivity, accuracy, and precision can be achieved by minimizing sources of contamination.29,30 Another approach to reduce baseline contamination is to design the adsorption and combustionabsorption systems in a way that reduces or eliminates contamination sources. In this application, EPA Method 1621 is implemented on the offline Thermo Scientific™ Cindion™ Adsorption module, a Cindion Combustion / Absorption module with liquid and solid sample handling, and a Thermo Scientific™ Dionex™ Inuvion™ Reagent-free Ion Chromatography (RFIC™) System. The adsorption module was designed to minimize contamination by eliminating contamination sources. To increase throughput, the adsorption module is designed to semiautomatically adsorb PFAS from six water samples at a time. The Thermo Scientific™ Cindion™ Combustion-Ion Chromatography (C-IC) System was optimized for increased combustion efficiency by incorporating a Z-fold combustion tube to introduce oxygen at multiple locations. As a result, the combustion tube and furnace are shorter, and combustion times are reduced. This also results in a smaller footprint, saving crowded bench space. Data processing and system management are also more efficient because the Cindion C-IC system is controlled by a single software, the Thermo Scientific™ Chromeleon™ Chromatography Data System (CDS). Overall, this solution provides improved sensitivity due to increased signal-to-noise, improved recoveries of added standards, and comparable reproducibility to previous results in a smaller footprint.<h4>Experimental&nbsp;</h4><h5>Equipment&nbsp;</h5>Cindion C-IC system&nbsp;<ul><li>Thermo Scientific™ Cindion™ Combustion / Absorption Module (P/N B51006425) with Thermo Scientific™ Cindion™ C-IC Solids Kit (P/N B51006426)&nbsp;</li><li>Thermo Scientific™ Cindion™ Solid / Liquids Autosampler (P/N B51006429)</li><li>Thermo Scientific™ Cindion™ Adsorption Module (P/N B51006430), includes six column holders&nbsp;</li><li>Thermo Scientific™ <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1078">Dionex™ Inuvion™ IC System</a> with RFIC (P/N 22185-60108)&nbsp;</li><li>Optional Thermo Scientific™ Dionex™ Eluent Monitor, 4 L (P/N 22185-62708)&nbsp;</li><li>Thermo Scientific™ Thermolyne™ Muffle furnace, 2 L small bench top, to clean combustion cups, recommended for EPA Method 1621 (P/N FB1415M)&nbsp;</li></ul>Software&nbsp;<ul><li><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/76">Chromeleon CDS software</a>, Chromeleon 7 version 3.2, with Cindion C-IC system and eluent monitor drivers</li></ul><h4>Results and discussion&nbsp;</h4>The official EPA Method 1621 was updated from the draft method, and therefore, some of the section enumerations have changed. In addition, this method was updated from the EPA method by initiating the gradient at 4 min instead of 6 min to ensure that all anions are fully eluted from the column. Initial demonstration of capability In EPA Method 1621, the initial demonstration of capability (IDC) is required before analyzing samples. IDC includes determining the retention time windows of fluoride and chloride, calibration with relative standard error (RSE) 1 min from the water dip (void volume) and other peaks eluting near fluoride for accurate determinations. In hydroxide eluent separations with suppressed conductivity, as shown in Figure 2, the water dip is small and isolated from fluoride. Fluoride elutes away from the water dip in a flat baseline region. The results of these retention time experiments are summarized in Table 1. Fluoride meets the retention time criteria.<h4>Conclusion&nbsp;</h4>This application note demonstrates U.S. EPA Method 1621 results using an improved C-IC workflow solution. The C-IC complete flow path includes the adsorption of PFAS in wastewater samples using the offline Cindion adsorption module, the combustion of the PFAS to fluoride using the Cindion combustion-absorption system, and quantitation using a Dionex Inuvion IC instrument with RFIC. The results were improved compared to previous implementation of EPA Method 1621 in Thermo Scientific Application Note AN002748. MDLs were improved (1.7 μg/L vs. 2.3 μg/L) with comparable reproducibility (4.5% RSDs vs. 4.6%) and improved accuracy (82–101% vs. 70–120%) as compared to previous results. This method showcases significant advantages of the Cindion C-IC system for measuring AOF and screening for PFAS in wastewater. In addition to ease of use, RFIC with hydroxide eluents provides more accurate reporting because fluoride easily elutes from the water dip, eliminating the need for manual integration. These data collectively highlight the power of C-IC in eliminating the sample matrix and measuring only adsorbable fluorine content in samples, successfully achieving the goals outlined in U.S. EPA Method 1621.<h3>4. Waters Corporation: Enhanced Reliability for Long-Term PFAS Analysis with the Xevo TQ Absolute XR Mass Spectrometer</h3><ul><li>Application note</li><li><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/720008824_en_a91738478b.pdf">Full PDF for download</a></li></ul>Benefits<ul><li>Xevo TQ Absolute XR provided maximal system uptime for PFAS analysis across 10 weeks and more than 7000 injections with no unscheduled downtime.</li><li>Reliable calculated concentrations were maintained for PFAS at relevant levels in extracts of river water, biosolid, and landfill leachate with %RSDs of &lt;8.4%.</li><li>Seamless batch review and long-term calibration management using waters_connect™ for Quantitation Software accelerated data validation workflows.</li></ul>As awareness grows around the environmental and health impacts of PFAS, regulatory pressure continues to intensify globally. The EPA Method 1633A1 has become a critical protocol for the quantitation of 40 PFAS compounds in diverse environmental matrices, including non-potable water, soils, biosolids, and tissues. Although the method describes a solid phase extraction (SPE) clean-up step for all sample types, these matrices still contain co-extractive interferents when introduced into an LC-MS/MS system, which can contaminate the system and degrade method performance over time. This application note describes how the StepWave XR Ion Guide, a novel slotted bandpass ion guide within the Xevo TQ Absolute XR Mass Spectrometer, can be integrated into a typical PFAS workflow to enhance signal robustness while preserving sensitivity and speed, thereby boosting method reliability.<h4>Experimental</h4><h5>LC Conditions</h5><ul><li>UPLC system: <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/191">ACQUITY™ Premier System </a>with Binary Solvent Manager and Flow-Through Needle&nbsp;</li></ul><h5>MS Conditions</h5><ul><li>MS system: <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/554">Xevo TQ Absolute XR Mass Spectrometer</a></li></ul><h4>Results and Discussion</h4><h5>QC Performance&nbsp;</h5>Method performance was evaluated every 10 sample extract injections to ensure that the weekly calibration of the method was stable. Figure 2 shows the QC plots for GenX, L-PFHxS, L-PFOS, PFBS, PFNA, and PFOA with a tolerance of ±30% set from the assigned concentration level (0.1–0.2 ng/mL) over the course of the study. Table 1 lists the %RSDs for the ion ratios for the same compounds. QC measured concentrations and ion ratios were within the set tolerances across 10 weeks and more than 7,000 injections with no unscheduled downtime. This illustrates the reliability of the Xevo TQ Absolute XR for PFAS analysis using a weekly calibration routine.<h4>Conclusion</h4>The StepWave XR Ion Guide within the Xevo TQ Absolute XR Mass Spectrometer was introduced into a typical PFAS workflow and shown to maintain method reliability for extended periods of time. The Xevo TQ Absolute XR provided maximal system uptime for PFAS analysis across 10 weeks and more than 7,000 injections with no unscheduled downtime. Concentrations for PFAS at relevant levels were reliably calculated in extracts of river water, biosolids, and landfill leachate with trueness in the range 70–130% and %RSDs of &lt;8.4%. These findings support the Xevo TQ Absolute XR as a powerful platform for laboratories seeking to meet regulatory requirements for PFAS monitoring while minimizing system downtime and maintenance.&nbsp;

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