<p><strong>We bring you a selection of the TOP 10 most requested webinars in the field of gas/solid phase and especially GC, GC/MS, Raman and FTIR on LabRulezGCMS portals in 2024.</strong></p><blockquote><p><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinars"><strong>👉 DETAILS AND REGISTRATION IN THE WEBINARS SECTION</strong></a></p><p><strong>👉 Search and filter in the largest global database</strong> with over <strong>3 500 GC, LC, MS and spectroscopy webinars</strong>.</p></blockquote><h5><strong>1. SepSolve Analytical: Improved productivity for routine analysis of total petroleum hydrocarbons (TPH-CWG)</strong></h5><div><div><ul><li><div><span style="color:#D92B04;">RECORD</span> | Already taken place Fr, 24.6.2022</div></li><li><div><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/1947">Registration</a></div></li></ul></div><p>We will examine the challenges involved in Total Petroleum Hydrocarbon Criteria Working Group (TPH-CWG) analysis and demonstrate the use of GC×GC–FID.</p></div><h5><strong>2.&nbsp;Teledyne LABS: Comparing EPA Method 8260C and D</strong></h5><div><div><ul><li><div><span style="color:#D92B04;">RECORD</span> | Already taken place Th, 17.6.2021</div></li><li><div><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/952">Registration</a></div></li></ul></div><p>Join us for this complimentary webinar where you will gain a brief understanding of Purge and Trap and the similarities vs differences with EPA Method 8260 C and D.</p></div><h5><strong>3.&nbsp;Phenomenex: ASTM Methods for DHA, PONA, PIONA, PIANO with GC</strong></h5><div><div><ul><li><div><span style="color:#D92B04;">RECORD</span> | Already taken place Tu, 26.10.2021</div></li><li><div><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/1447">Registration</a></div></li></ul></div><p>In this webinar we will cover DHA by ZB-DHA PONA COLUMN, How to improve Polar Oxygenates analysis and Applications on DHA, PONA, PIONA, PIANO, and ASTM Methods (D5134, D5441, D5501, D6729, D6730, D6733).</p></div><h5><strong>4.&nbsp;Shimadzu Corporation: Shimadzu Theory &amp; Key Principles Series - GCMS Session 2: Single Quadrupole (SQ) GCMS</strong></h5><div><div><ul><li><div><span style="color:#D92B04;">RECORD</span> | Already taken place We, 23.9.2020</div></li><li><div><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/251">Registration</a></div></li></ul></div><p>This is the second session in a series of webinars on fundamental concepts in GCMS. This session will cover: EI, CI/PCI, NCI, SMCI, How a quadrupole MS system works.</p></div><h5><strong>5.&nbsp;Waters Corporation: Empower Tips: Ask Me Anything About Calculating Signal to Noise Ratio</strong></h5><div><div><ul><li><div><span style="color:#D92B04;">RECORD</span> | Already taken place Tu, 8.8.2023</div></li><li><div><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/2892">Registration</a></div></li></ul></div><p>The calculation of signal to noise ratio is a critical parameter during method development, method validation and routine monitoring the performance of a chromatographic method.</p></div><h5><strong>6.&nbsp;Restek Corporation: Analysis of Amines in GC</strong></h5><div><div><ul><li><div><span style="color:#D92B04;">RECORD</span> | Already taken place Tu, 23.3.2021</div></li><li><div><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/830">Registration</a></div></li></ul></div><p>In this webinar we will discuss several solutions for amine analysis focusing on volatile amines as well as for amine/alcohol/water mixtures.</p></div><h5><strong>7.&nbsp;Waters Corporation: Empower Tips: Ask Me Anything About Using and Reviewing Information in Empower Software Audit Trails</strong></h5><div><div><ul><li><div><span style="color:#D92B04;">RECORD</span> | Already taken place Th, 11.4.2024</div></li><li><div><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/3757">Registration</a></div></li></ul></div><p>In this webinar, you will gain an understanding of how to use the information captured in the various Audit Trails within Empower Software and in the Empower Message Center.</p></div><h5><strong>8.&nbsp;Shimadzu Corporation: Shimadzu Theory &amp; Key Principles Series - GCMS Session 3: Triple Quadrupole (TQ) GCMS</strong></h5><div><div><ul><li><div><span style="color:#D92B04;">RECORD</span> | Already taken place We, 7.10.2020</div></li><li><div><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/252">Registration</a></div></li></ul></div><p>This is the third webinar on fundamental concepts in GCMS. This session will cover: Triple Quadrupole (TQ), Collision cell, Precursor &amp; Product ions, Analysis modes, Benefits of TQ.</p></div><h5><strong>9.&nbsp;Thermo Fisher Scientific: Proteome Discoverer Workshop (Data processing with CHIMERYS search engine)</strong></h5><div><div><ul><li><div><span style="color:#D92B04;">RECORD</span> | Already taken place Tu, 9.4.2024</div></li><li><div><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/3713">Registration</a></div></li></ul></div><p>Get updated with new features in Thermo Scientific™ Proteome Discoverer™ (PD) sw package, with primary focus on CHIMERYS search engine.</p></div><h5><strong>10.&nbsp;Agilent Technologies: Seminar 2 – OpenLab CDS – Data Analysis</strong></h5><div><div><ul><li><div><span style="color:#D92B04;">RECORD</span> | Already taken place Tu, 22.12.2020</div></li><li><div><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/556">Registration</a></div></li></ul></div><p>Explore the new look and feel of the Data Analysis engine. Become acquainted with Integration Parameters and how to create a calibration curve for quantitation. Investigate other new software tools etc...</p></div>

Webinars LabRulezGCMS TOP 10 in 2024

<p><strong>In the week of January 6, the following webinars await you in the field of liquid phase and especially HPLC and LC/MS.</strong></p><p><strong>We bring you also a selection of the TOP 10 most requested webinars in the field of liquid phase and especially HPLC and LC/MS on LabRuleLCMS portals in 2024.</strong></p><blockquote><p><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/webinars"><strong>👉 DETAILS AND REGISTRATION IN THE WEBINARS SECTION</strong></a></p><p><strong>👉 Search and filter in the largest global database</strong> with over <strong>3 500 GC, LC, MS and spectroscopy webinars</strong>.</p></blockquote><h4><strong>Week 2/2025</strong></h4><h5><strong>1.&nbsp;Waters Corporation: Advancing GLP-1 analog drug development using a variety of light scattering techniques​</strong></h5><div><div><ul><li><div>We, 8.1.2025 05:00 CET</div></li><li><div><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/webinar/4543">Registration</a></div></li></ul></div><p>This webinar will focus on the basics of light scattering and its data analysis, as well as present case studies that highlight how light scattering can be utilized in GLP-1 analogs drug development.</p></div><h5><strong>2. &nbsp;Shimadzu Corporation: Accelerating PFAS Detection in Complex Matrices by EPA Method 1633</strong></h5><div><div><ul><li><div>Th, 9.1.2025 20:00 CET</div></li><li><div><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/webinar/4464">Registration</a></div></li></ul></div><p>Learn how to get excellent LC-MS/MS performance for simplified PFAS analysis within the flexibility afforded by EPA method 1633.</p></div><h4><strong>TOP 10 in 2024</strong></h4><h5><strong>1.&nbsp;Separation Science/Merck: Validation of Parameters for Karl Fischer Titration</strong></h5><div><div><ul><li><div><span style="color:#D92B04;">RECORD</span> | Already taken place We, 21.6.2023</div></li><li><div><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/webinar/2612">Registration</a></div></li></ul></div><p>The objective of this session is to present the requirements for a titration process.</p></div><h5><strong>2.&nbsp;Waters Corporation: Empower Tips Special Edition: Ask Me Anything About Our Newest Empower Release - Empower 3.8.0</strong></h5><div><div><ul><li><div><span style="color:#D92B04;">RECORD</span> | Already taken place Tu, 11.4.2023</div></li><li><div><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/webinar/2488">Registration</a></div></li></ul></div><p>Join us for a live discussion as we explore Empower 3.8.0. As always, don’t forget to bring your questions about Empower Software.</p></div><h5><strong>3.&nbsp;Waters Corporation: Empower Tips: Ask Me Anything About Calculating Signal to Noise Ratio</strong></h5><div><div><ul><li><div><span style="color:#D92B04;">RECORD</span> | Already taken place Tu, 8.8.2023</div></li><li><div><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/webinar/2892">Registration</a></div></li></ul></div><p>The calculation of signal to noise ratio is a critical parameter during method development, method validation and routine monitoring the performance of a chromatographic method.</p></div><h5><strong>4.&nbsp;Thermo Fisher Scientific: Quantitation of Poloxamer P188 in Biopharmaceutical Formulations Using Charged Aerosol Detection</strong></h5><div><div><ul><li><div><span style="color:#D92B04;">RECORD</span> | Already taken place Tu, 11.7.2023</div></li><li><div><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/webinar/2750">Registration</a></div></li></ul></div><p>In his presentation, he will share his experience of the development and validation strategies of a robust method for the quantitation of poloxamer P188 in biopharmaceuticals.</p></div><h5><strong>5.&nbsp;Agilent Technologies: Quant Made Easy: Building a Calibration Curve with Agilent MassHunter Quantitative Analysis</strong></h5><div><div><ul><li><div><span style="color:#D92B04;">RECORD</span> | Already taken place We, 29.3.2023</div></li><li><div><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/webinar/2504">Registration</a></div></li></ul></div><p>In MassHunter Quantitative software, the calibration curve basics will be reviewed and a convenient and quick method for importing the calibration levels from CSV file will be featured.</p></div><h5><strong>6.&nbsp;Agilent Technologies: OpenLab CDS UV Spectral &amp; Peak Purity - How to Perform 3D data analysis for compound &amp; UV purity confirmation</strong></h5><div><div><ul><li><div><span style="color:#D92B04;">RECORD</span> | Already taken place Fr, 8.4.2022</div></li><li><div><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/webinar/1740">Registration</a></div></li></ul></div><p>In this session, we will talk about 3D data analysis features available in OpenLab CDS.</p></div><h5><strong>7.&nbsp;Agilent Technologies: OpenLab CDS System Suitability &amp; Calibration - How to perform System suitability &amp; Calibration</strong></h5><div><div><ul><li><div><span style="color:#D92B04;">RECORD</span> | Already taken place Fr, 1.4.2022</div></li><li><div><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/webinar/1739">Registration</a></div></li></ul></div><p>In this session you will learn how to setup the method to calculate system suitability parameters like Signal to noise ratio, Resolution, theoretical plates, etc from different pharmacopeia like USP, JP &amp; EP.</p></div><h5><strong>8.&nbsp;Agilent Technologies: OpenLab CDS - Archive, Backup/Restore and server maintenance essentials.</strong></h5><div><div><ul><li><div><span style="color:#D92B04;">RECORD</span> | Already taken place Fr, 29.4.2022</div></li><li><div><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/webinar/1743">Registration</a></div></li></ul></div><p>In this session, we will talk about how to perform Backup / restore functionalities and best practise to maintain OpenLab CDS server.</p></div><h5><strong>9.&nbsp;Agilent Technologies: Basics of LC/QTOF Operation - Part 1</strong></h5><div><div><ul><li><div><span style="color:#D92B04;">RECORD</span> | Already taken place Tu, 15.6.2021</div></li><li><div><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/webinar/970">Registration</a></div></li></ul></div><p>The first part will focus on the proper setup of the QTOF and LC system, a review on how to properly make up fresh tuning solution, and an explanation of how to properly tune and calibrate the QTOF system.</p></div><h5><strong>10.&nbsp;Thermo Fisher Scientific: Compound Discoverer software workshops (General Compound Discoverer software training)</strong></h5><div><div><ul><li><div><span style="color:#D92B04;">RECORD</span> | Already taken place We, 27.9.2023</div></li><li><div><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/webinar/2936">Registration</a></div></li></ul></div><p>The workshops are designed to bring beginners up-to-speed with best practices as well as allow advanced users to interact with software experts and enquire how to get the most out of their data.</p></div>

Webinars LabRulezLCMS Week 2/2025 + TOP 10 in 2024

<p><strong>In the week of January 6, the following webinars await you in the field of atomic and molecular spectroscopy and spectrometry.</strong></p><p><strong>We bring you also a selection of the TOP 10 most requested webinars in the field of atomic and molecular spectroscopy and spectrometry on LabRuleICPMS portals in 2024.</strong></p><blockquote><p><a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/webinars"><strong>👉 DETAILS AND REGISTRATION IN THE WEBINARS SECTION</strong></a></p><p><strong>👉 Search and filter in the largest global database</strong> with over <strong>3 500 GC, LC, MS and spectroscopy webinars</strong>.</p></blockquote><h4><strong>Week 2/2025</strong></h4><h5><strong>1. Agilent Technologies: Intelligent Analysis of Wastewaters using an Agilent ICP-MS with Integrated Autodilutor</strong></h5><div><div><ul><li><div>Tu, 7.1.2025 09:30 CET</div></li><li><div><a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/webinar/4542">Registration</a></div></li></ul></div><p>Come to learn about how the analysis of wastewater made easy with the new Agilent ICPMS integrated autodilutor.</p></div><h5><strong>2.&nbsp;Anton Paar: Indentation Optimization - Soft Materials</strong></h5><div><div><ul><li><div>Tu, 7.1.2025 18:00</div></li><li><div><a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/webinar/4375">Registration</a></div></li></ul></div><p>This webinar focuses on the mechanical behavior of soft materials such as tissues, gels, and polymers, and provides practical strategies for obtaining high-quality indentation data from these materials.</p></div><h5><strong>3.&nbsp;Anton Paar: Discover Quality Control with a Refractometer in the Chemical Industry</strong></h5><div><div><ul><li><div>Fr, 10.1.2025 09:00 CET</div></li><li><div><a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/webinar/4577">Registration</a></div></li></ul></div><p>In this webinar, Anton Paar will showcase the significant benefits of using a refractometer for quality control in chemical industry laboratories.</p></div><h4><strong>TOP 10 in 2024</strong></h4><h5><strong>1. Agilent Technologies: Ready to replace your 7700? The latest 7850 or 7900 will exceed your expectations! Part 1</strong></h5><div><div><ul><li><div><span style="color:#D92B04;">RECORD</span> | Already taken place Tu, 28.3.2023</div></li><li><div><a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/webinar/2481">Registration</a></div></li></ul></div><p>Join us in this two-part webinar series to find out what the new generations of Agilent single quadrupole systems: 7850 ICPMS, and 7900 ICPMS have to offer.</p></div><h5><strong>2.&nbsp;Agilent Technologies: Winter Plasma Conference 2024 Highlights on Agilent ICP-OES and ICP-MS Applications: Part 2</strong></h5><div><div><ul><li><div><span style="color:#D92B04;">RECORD</span> | Already taken place Fr, 2.2.2024</div></li><li><div><a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/webinar/3142">Registration</a></div></li></ul></div><p>New and exciting instrumentations and applications in the atomic spectroscopy area.</p></div><h5><strong>3.&nbsp;Agilent Technologies: Minimize Carry Over and Contamination on Your Agilent ICP-MS</strong></h5><div><div><ul><li><div><span style="color:#D92B04;">RECORD</span> | Already taken place Tu, 22.8.2023</div></li><li><div><a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/webinar/2788">Registration</a></div></li></ul></div><p>Techniques and tools for improve wash out of “sticky” elements, such as B, Tl, and Hg, on an Agilent ICP-MS will be discussed.</p></div><h5><strong>4.&nbsp;Agilent Technologies: ICP Expert How To: What is it and How to set up an Advanced Valve System (AVS) for ICP-OES</strong></h5><div><div><ul><li><div><span style="color:#D92B04;">RECORD</span> | Already taken place Fr, 12.5.2023</div></li><li><div><a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/webinar/2567">Registration</a></div></li></ul></div><p>This presentation will discuss the different types of interferences present in ICP and how to correct for them.</p></div><h5><strong>5.&nbsp;Thermo Fisher Scientific: How to use Inter Element Correction (IEC) to Overcome Interferences in ICP-OES</strong></h5><div><div><ul><li><div><span style="color:#D92B04;">RECORD</span> | Already taken place We, 4.12.2024</div></li><li><div><a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/webinar/4197">Registration</a></div></li></ul></div><p>How you can deal with complex spectral interferences on ICP-OES by using Inter Element Correction (IEC) in an easy and simple way.</p></div><h5><strong>6.&nbsp;PerkinElmer: Semiconductor Specialty Gas Analysis Using GDI-ICP-MS</strong></h5><div><div><ul><li><div><span style="color:#D92B04;">RECORD</span> | Already taken place Th, 27.6.2024</div></li><li><div><a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/webinar/4046">Registration</a></div></li></ul></div><p>You will learn about an alternative sample prep method using a gas exchange device.</p></div><h5><strong>7.&nbsp;Agilent Technologies: How to Minimize Contamination and Carry Over Issues on ICP-MS</strong></h5><div><div><ul><li><div><span style="color:#D92B04;">RECORD</span> | Already taken place Su, 1.1.2023</div></li><li><div><a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/webinar/3832">Registration</a></div></li></ul></div><p>Sources of common lab contaminants in ICP-MS and methods used for their elimination.</p></div><h5><strong>8.&nbsp;Agilent Technologies: Agilent M Lens for ICP-MS and the Semiconductor Industry</strong></h5><div><div><ul><li><div><span style="color:#D92B04;">RECORD</span> | Already taken place Th, 8.8.2024</div></li><li><div><a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/webinar/3907">Registration</a></div></li></ul></div><p>Agilent M Lens for ICP-MS and the Semiconductor Industry</p></div><h5><strong>9.&nbsp;Agilent Technologies: Direct Elemental Analysis of Edible Oils Using an Agilent 5800 ICP-OES</strong></h5><div><div><ul><li><div><span style="color:#D92B04;">RECORD</span> | Already taken place Th, 11.7.2024</div></li><li><div><a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/webinar/3898">Registration</a></div></li></ul></div><p>Direct Elemental Analysis of Edible Oils Using an Agilent 5800 ICP-OES</p></div><h5><strong>10.&nbsp;Agilent Technologies: Troubleshooting Tips and Tricks in Single Quad and Triple Quad ICP-MS</strong></h5><div><div><ul><li><div><span style="color:#D92B04;">RECORD</span> | Already taken place Fr, 1.3.2024</div></li><li><div><a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/webinar/3143">Registration</a></div></li></ul></div><p>Most common tips and tricks on troubleshooting Agilent ICPMS, both single quad and triple quad.</p></div>

Webinars LabRulezICPMS Week 2/2025 + TOP 10 in 2024

Introduction of a small volume ethyl acetate based liquid-liquid extraction procedure for analysis of polycyclic aromatic hydrocarbons in wastewater by atmospheric pressure gas chromatography-mass spectrometry and evaluation of method greenness

Bioinert UHPLC system improves sensitivity and peak shapes for ionic metabolites

<p><strong>The goal of this study is to address the limitations of traditional NMR methods in measuring the dissociation constants (pKa) of molecules, especially for polymers, biomolecules, and inorganic species that lack favorable pH-dependent NMR properties. Existing methods rely on nonlinear fitting of chemical shifts across a pH range, which often fails for complex or poorly resolved spectra. This study presents an innovative approach to determine pKa values and acidic species concentrations by quantifying the removal of acidic protons along a concentration gradient of an organic base in a single, automated ^1H chemical shift imaging experiment. The method avoids the need for direct observation of analyte resonances, bypasses spectral overlap challenges, and provides a simpler, more reliable alternative to nonlinear fitting routines.</strong></p><blockquote><h4><strong>The original article</strong></h4><h4><a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/10.1021/acs.analchem.4c03596"><strong>Determination of the pKa and Concentration of NMR-Invisible Molecules and Sites Using NMR Spectroscopy</strong></a></h4><p>Haider Hussain, Yaroslav Z. Khimyak, Matthew Wallace</p><p>Anal. Chem. 2024, 96, 50, 19858–19862</p><p><a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/10.1021/acs.analchem.4c03596">https://doi.org/10.1021/acs.analchem.4c03596</a></p><h6>licensed under <a target="_blank" rel="noopener noreferrer" href="https://creativecommons.org/licenses/by/4.0/"><strong>CC-BY 4.0</strong></a></h6></blockquote><p class="cke-user_style-important"><strong>Selected sections from the article follow. Formats and hyperlinks were adapted from the original.</strong></p><h3><strong>Abstract</strong></h3><p>NMR spectroscopy is a very powerful tool for measuring the dissociation constants (p<i>K</i><sub>a</sub>) of molecules, requiring smaller quantities of samples of lower purity relative to potentiometric or conductometric methods. However, current approaches are generally limited to those molecules possessing favorable pH-dependent NMR properties. Typically, a series of 1D experiments at varying pH are performed, and the p<i>K</i><sub>a</sub> is obtained by fitting the observed chemical shift of the analyte as a function of pH using nonlinear routines. However, the majority of polymers, biomolecules, and inorganic species do not present favorable NMR resonances. Either the resonances are not observable or too broad, or the unambiguous interpretation of the NMR data is impossible without resorting to complex 2D experiments due to spectral overlap. To overcome these fundamental limitations, we present a method to obtain the p<i>K</i><sub>a</sub> values and concentrations of acidic species without their direct observation by NMR. We instead determine the quantity of acidic protons removed from the species along a concentration gradient of an organic base in a single <sup>1</sup>H chemical shift imaging experiment that can be run under automation. The p<i>K</i><sub>a</sub> values are determined via simple linear plots, avoiding complex and potentially unreliable nonlinear fitting routines.</p><h3><strong>Introduction</strong></h3><p>The acid dissociation constant, <i>K</i><sub>a</sub>, is a fundamental property which can be used to predict whether a molecule or ion will be protonated or deprotonated under different conditions. <a href="javascript:void(0);">(1)</a> <i>K</i><sub>a</sub>, typically represented by its negative logarithm p<i>K</i><sub>a</sub>, attracts significant interest in the areas of food science, pharmaceutical chemistry, and organic synthesis among other areas. <a href="javascript:void(0);">(2)</a> In drug discovery, p<i>K</i><sub>a</sub> values are used to predict drug–target interactions and drug solubility. <a href="javascript:void(0);">(3)</a> In materials science, the p<i>K</i><sub>a</sub> of polymers provides information about their self-assembly and complexation properties. For example, an understanding of the p<i>K</i><sub>a</sub> value of nucleic acid–polymer complexes is needed to prepare stable nucleic acids for therapeutic use. <a href="javascript:void(0);">(4)</a> Additionally, inorganic ions such as phosphorus or nitrogen species play an important role in biological systems while proteins exhibit a pH-dependent charge which determines their solubility, stability, and separation properties. <a href="javascript:void(0);">(5)</a></p><p>NMR spectroscopy is a valuable technique to measure p<i>K</i><sub>a</sub> as it offers the advantages of studying analytes using small volumes with equipment that is available in most research institutions. <a href="javascript:void(0);">(6)</a> Furthermore, we demonstrated how, when the analyte can be observed by <sup>1</sup>H NMR, p<i>K</i><sub>a</sub> can be determined using a combination of pH gradients and 2D chemical shift imaging (CSI). <a href="javascript:void(0);">(7)</a> This allows for a “single shot” determination of p<i>K</i><sub>a</sub> in one NMR experiment, saving material and time. <a href="javascript:void(0);">(7−9)</a> However, a restriction on most NMR methods is that they require the analyte to display chemical shifts which can be clearly observed to change as a function of pH, or else require the concentration of analyte to be known. <a href="javascript:void(0);">(10)</a> However, not all systems of interest can be characterized in this manner. A striking case is polymeric systems with molecular weights above 20,000 g/mol that typically display very broad resonances. <a href="javascript:void(0);">(11)</a> Additionally, even for systems that have a lower molecular weight, given enough complexity, the spectral overlap will make the resolution of separate resonances impractical. The ChEMBL database displays 1,913,280 small molecules that are preclinical, of which approximately 20% have a molecular weight over 600 g/mol and are therefore likely to exhibit overalpping resonances on a standard <sup>1</sup>H NMR spectrum. <a href="javascript:void(0);">(12)</a> Moreover, the BMRB (Biological Magnetic Resonance) databank contains more than 15,000 entries regarding peptides and proteins that can be investigated using solution-state NMR, but for which 2D NMR experiments and isotopic labeling would be needed in many cases to assess their pH-dependent behavior. <a href="javascript:void(0);">(13)</a> Such “NMR restricted” molecules and ions are of great interest in a variety of fields and would otherwise benefit from p<i>K</i><sub>a</sub> determination by NMR.</p><p>Here, we present a more general NMR method that has the capacity to encompass these restricted molecules, expanding the range of molecules that can be probed by NMR, hence providing avenues for exploring their p<i>K</i><sub>a</sub>-associated activity that was not previously possible while also enabling the analysis of species whose toxicity, volatility, or limited availability may preclude the use of conventional potentiometric titrations. The new method determines the p<i>K</i><sub>a</sub> of molecules with no or poorly observable NMR resonances by measuring the quantity of protons transferred to a basic indicator along pH gradients in 5 mm NMR tubes. We demonstrate the measurement of the p<i>K</i><sub>a</sub> values of a range of small organic and inorganic molecules in excellent agreement with the literature values. We apply our method on complex systems to determine the effective p<i>K</i><sub>a</sub> of poly(acrylic acid) and estimate the isoelectronic point, p<i>I</i>, of wheat germ agglutinin.</p><figure class="image"><img style="aspect-ratio:833/1144;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/ANALCH_2_923c7c909f.jpe" alt="Figure 1. (a) A concentration gradient of a basic indicator is established in an NMR tube, allowing measurement of the quantity of protons transferred from acid to base as a function of pH. (b) Plot of 1/κ versus 10–pH for 60 mM H3PO4 (left) and plot of pH (black circle) and Cindicator (red diamond) versus height from tube base (right). (c) Plot of 1/κ versus 10–pH for 10 mM boric acid (left) and plot of pH and Cindicator versus height from tube base (right)." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_ANALCH_2_923c7c909f.jpe 113w," sizes="100vw" width="833" height="1144"></figure><h3><strong>Experimental Section</strong></h3><h4><strong>NMR</strong></h4><p>Experiments were performed at 298 ± 0.5 K on a Bruker Avance III 500 MHz spectrometer operating at 500.21 MHz for <sup>1</sup>H. CSI experiments were performed using a gradient phase encoding sequence based on that of Trigo-Mouriño et al. <a href="javascript:void(0);">(14)</a> but incorporating double echo excitation sculpting for water suppression (Bruker library zgesgp), with the ramped gradient pulse included at the end of the water suppression block. A balancing delay to compensate for this gradient pulse and recovery delay (200 μs) were added to the last echo of the water suppression block, while a spoil gradient pulse (1 ms, 25 G/cm) was inserted at the end of the relaxation period (2.0 s) to destroy any remaining transverse magnetization (<a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/suppl/10.1021/acs.analchem.4c03596/suppl_file/ac4c03596_si_002.pdf">Section S14</a>). The signal acquisition time was 2.04 s with a sweep width of 16 ppm. The encoding gradient pulse (172 μs, smoothed square) was varied between −18.8 and 18.8 G/cm in 64 steps. Here, 4 ms Gaussian 180° pulses were employed for water suppression, while the hard 90° pulse was 10 μs. Four scans were acquired at each step, while 16 dummy scans were acquired prior to signal acquisition, giving a total acquisition time of 20 min. The vertical range of the experiment (cnst0, <a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/suppl/10.1021/acs.analchem.4c03596/suppl_file/ac4c03596_si_002.pdf">Section S14</a>) was set to 2.6 cm, and the spatial resolution can thus be assumed equal to 0.41 mm, such that each 1D spectrum in the data set arises from a 0.41 mm thick slice. All spectra were referenced to DSS (0 ppm). NMR data were processed using Bruker TopSpin 3.6.5. C<sub>indicator</sub> and the pH of each row of the CSI data set were determined experimentally from the integrals and chemical shifts of the indicator resonances, respectively, on each spectrum. C<sub>analyte</sub> was determined by linear fitting, as described below. Scripts for the acquisition and processing of NMR data are provided in <a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/suppl/10.1021/acs.analchem.4c03596/suppl_file/ac4c03596_si_002.pdf">Section S15–17</a>, while a spreadsheet is supplied as additional <a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/suppl/10.1021/acs.analchem.4c03596/suppl_file/ac4c03596_si_001.xlsx">Supporting Information</a>.</p><h4><strong>Conclusion</strong></h4><p>We have shown how the p<i>K</i><sub>a</sub> of any substance can be determined in a single NMR experiment at a concentration of acidic sites as low as 2 mM. With a standard NMR sample volume of <i>ca</i>. 500 μL, our approach provides a substantial saving in sample quantity and experimental time relative to conventional workflows based on 2D heteronuclear NMR experiments and manual adjustment of the sample pH. Furthermore, by avoiding completely the requirement for direct observation of the molecule of interest, we can analyze any molecule or ion including those that do not exhibit observable NMR resonances (NH<sub>3</sub>OH<sup>+</sup>), or else resonances that are too broad (PAA) or not pH responsive (WGA) for analysis based on the pH-dependence of their <sup>1</sup>H chemical shifts. Knowledge of p<i>K</i><sub>a</sub> of these large systems could be used to inform the design of polymer–drug conjugates or liposomal formulations. <a href="javascript:void(0);">(44)</a> Our approach could potentially be extended to study the degree of proton transfer between acidic and basic partners at different volume fractions of organic solvent, greatly accelerating the determination of the p<i>K</i><sub>a</sub> of compounds with insufficient solubility for direct analysis in water. <a href="javascript:void(0);">(45−47)</a></p>

Determination of the pKa and Concentration of NMR-Invisible Molecules and Sites Using NMR Spectroscopy

<p><strong>Our Library never stops expanding. What are the most recent contributions to LabRulezGCMS Library in the week of 6th January 2025? Check out new documents from the field of the gas phase, especially GC and GC/MS techniques!</strong></p><blockquote><p><span style="font-size:20px;">👉 </span><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library"><span style="font-size:20px;"><strong>SEARCH THE LARGEST REPOSITORY OF DOCUMENTS ABOUT GCMS 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://lcms.labrulez.com/library"><strong>LabRulezLCMS</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 applications and other documents by <strong>Agilent Technologies</strong>, <strong>Thermo Fisher Scientific</strong>,<strong> </strong>and<strong> Shimadzu</strong>!</p><h4><strong>1. Shimadzu: GC-MS-Based Evaluation of Fatty Acid Composition in Microalgae</strong></h4><ul><li>Application</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/ap_aplnote106_en_a5170916d8.pdf"><strong>Full PDF for download</strong></a></li></ul><p>Given the urgent need to mitigate climate change and reduce dependence on fossil fuels, there has been a substantial increase in research and development efforts focused on the production of Sustainable Aviation Fuel (SAF) from microalgae. As the fatty acids contained in microalgae are used as raw materials for SAF, the standardization of analytical methods for these fatty acids is imperative for accurately evaluating the potential of microalgae as a SAF source. This paper introduces a case study in which we validated an analytical method for fatty acids in microalgae biomass using the GCMS-TQ TM 8040 NX, a gas chromatography-mass spectrometer capable of high-resolution and high-sensitivity detection.</p><h5><strong>GC-MS Analysis Methods</strong></h5><p>GCMS-TQ8040 NX (Fig. 3A) was employed for FAME analyses. The detailed analytical condition is shown in Table 2. Retention times of target compounds were predicted using the Smart Metabolites Database (Fig. 3B) based on the retention indices of n-alkanes, and the analysis method was automatically created. Quantification of FAMEs was performed using Supelco 37 Component FAME Mix (Sigma-Aldrich). All values are presented as mean ±SD.</p><h5><strong>Conclusion</strong></h5><p>This application note presented a comparative validation of fatty acid analysis methods for microalgae using the gas chromatography-mass spectrometer GCMS-TQ8040 NX. Our results from conventional fatty acid analysis, which involved an extraction process, showed that the quantity of fatty acids detected in microalgae was influenced by the type and ratio of extraction solvents. Additionally, since optimal conditions differ among microalgal species, consideration of extraction solvents is necessary in analyses involving extraction processes. In contrast, the in situ analysis without an extraction process was found to result in lower fatty acid detection compared to the extraction-based method, indicating that further improvements are needed.</p><h4><strong>2. Agilent Technologies:&nbsp;Hydrocarbon Class Analysis of Conventional and Synthetic Aviation Turbine Fuels by ASTM D8396</strong></h4><ul><li>Application</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/an_aviation_turbine_fuels_astm_d8396_5994_7929en_agilent_7d0fe51745.pdf"><strong>Full PDF for download</strong></a></li></ul><p><strong>Flow-modulated GCxGC-FID using the Agilent Reverse Flow Modulator and 8890 GC.</strong></p><p>This application note demonstrates the performance of the Agilent Reversed Flow Modulator (RFM) and Agilent 8890 GC through molecular group-type analysis of aviation turbine fuel and synthetic aviation turbine fuel (SATF) by comprehensive multidimensional gas chromatography with flame ionization detection (GCxGC-FID) per ASTM D8396. Method precision was explored using both hydrogen and helium carrier gases and yielded quantitative precision below 1.0 %RSD for 39 out of 42 compounds and 42 out of 42 compounds, respectively, across 10 consecutive replicate injections of a gravimetric standard. GCxGC data analysis was conducted using GC Image – GCxGC Edition, and the demonstration of reconciling GCxGC peak movement using GC Image's affine transformation capabilities is also highlighted. Finally, the method is used to show the group-type quantification of a reference jet fuel, an HEFA and an FT-SPK SATF, two kerosene reference materials, and a diesel-FAMEs blend.</p><h5><strong>Experimental</strong></h5><p>An 8890 GC was configured with an Agilent 7693A autosampler, split/splitless (SSL) inlet, RFM, and two flame ionization detectors (FID). The second FID is an optional but highly recommended addition and was connected to the outlet of the restrictor column to actively monitor and ensure that the modulation channel was not overfilled during the run. To facilitate modulation, the RFM was paired with a pneumatic switching device (PSD) connected to the carrier gas supply. Both the hydrogen and helium carrier methods used a "reverse column configuration". The first-dimension column was a mid-polar DB-17, and the second-dimension column was a non-polar DB-1HT. The DB-17 was chosen over a more-polar phase (such as a polyethylene glycol "wax" phase) for its robustness and ability to elute heavier polyaromatic species at lower temperatures. The DB-1HT was manually cut to a length of 5.00 m from an original length of 30 m. Both the hydrogen and helium carrier methods used uncoated deactivated fused silica with an internal diameter of 0.10 mm cut to lengths of 1.99 and 2.64 m, respectively, as the restrictor column. Detailed instrument configurations and method parameters can be found in Table 1, and a picture and flow schematic of the RFM is shown in Figure 2.</p><p><strong>Conclusion</strong></p><p>An Agilent 8890 GC configured with an Agilent Reversed Flow Modulator has been demonstrated as a simple, precise, and robust GCxGC flow modulator through the application of ASTM D8396 using both hydrogen and helium carrier. Identification of marker compounds and delineation between molecular classes was achieved using the template-based identification protocol within GC Image. Group-based quantification was demonstrated for conventional jet fuel, SATF as FT-SPK and HEFA-SPK, kerosene, and a diesel-FAME blend. A precision study was conducted with 10 consecutive replicate injections of a gravimetric mixture and showed quantitative precision of less than 1.0 %RSD for practically all 42 compounds over a concentration range of 0.50 to 5.50% mass. The exceptional retention time repeatability from Agilent's 6th-generation EPC technology combined with GC Image's advanced and intuitive image transformation capabilities establishes the foundation for long-term success with D8396 and future GCxGC test methods.</p><h4><strong>3. Thermo Fisher Scientific: Sensitive and cryogen-free analysis of epichlorohydrin and other VOCs in drinking water by using In-Tube Extraction Dynamic Headspace (ITEX-DHS) sampling coupled to GC-MS</strong></h4><ul><li>Application</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/an_003503_gc_ms_itex_dhs_vocs_an003503_na_en_f9e523f52a.pdf"><strong>Full PDF for download</strong></a></li></ul><p>The aim of this study is to demonstrate the suitability of In-Tube Extraction Dynamic Headspace (ITEX-DHS) for the analysis of very volatile organic compounds (VVOCs), volatile organic compounds (VOCs), and epichlorohydrin (ECH) in drinking water, when coupled to a cryogen-free refocusing into a programmed temperature vaporizer (PTV) injector.</p><h5><strong>Instrumentation</strong></h5><p>A Thermo Scientific™ TriPlus™ RSH SMART autosampler<sup>2</sup> equipped with an ITEX-DHS tool was coupled to a Thermo Scientific™ TRACE ™ 1610 GC, configured with a Thermo Scientific™ iConnect™ programmed temperature vaporizer (iConnect-PTV) injector, and a Thermo Scientific™ ISQ™ 7610 single quadrupole mass spectrometer. The PTV injector was equipped with a liner packed with Tenax TA (P/N 45312145-UI), suitable for a cryogen-free refocusing of the most volatile compounds.</p><p>Chromatographic separation was achieved using a Thermo Scientific™ TraceGOLD™ TG-624 SilMS, 60 m × 0.25 mm × 1.4 μm column (P/N 26085-3330). This column provided high inertness and thermal stability with maximum temperatures up to 320 °C. The phase thickness makes this column ideal for volatile organics analysis. Helium was used as carrier gas, providing high chromatographic efficiency and inertness.</p><h5><strong>Conclusions</strong></h5><p>The results of these experiments demonstrate that the In-Tube Extraction Dynamic Headspace (ITEX-DHS) coupled to the ISQ 7610 GC-MS system equipped with an iConnect PTV injector provides an ideal solution for analytical science laboratories monitoring critical contaminants in drinking water.</p><ul><li>Dynamic headspace is a convenient solventless extraction and enrichment technique for VVOCs, VOCs, and ECH in drinking water with almost no sample preparation required.</li><li>The ITEX-DHS sampling technology offers a robust and powerful enrichment of volatiles, removing typical issues involved when purging the aqueous samples and allowing for equivalent limits of detection to the P&amp;T sampling technique.</li><li>The ITEX-DHS sampling technology coupled to a Tenax TA packed liner and PTV injector allows for analyte trapping and refocusing prior to column transfer so that improved peak shapes for the early eluting compounds can be achieved.</li><li>The ITEX-DHS enrichment capability combined with SIM acquisitions allows for sensitive analysis of ECH and other VOCs with limits of detection in the low ppt range (from 2 to 220 ng/L) ensuring adequate performance to meet the thresholds set by the current EU regulation.</li><li>The reliability of the entire workflow (analyte extraction, enrichment, injection, and data acquisition) was demonstrated with absolute peak area repeatability &lt;14% over n=10 injections of matrix-matched standards spiked at 0.25 μg/L.</li><li>The integrated control for both autosampler and GC-MS in a single CDS ensures a streamlined automated workflow from sample extraction to sequence set up, data acquisition, and reporting.</li></ul>

News from LabRulezGCMS Library - Week 2, 2025

<p><strong>Our Library never stops expanding. What are the most recent contributions to LabRulezLCMS Library in the week of 6th January 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 applications by <strong>Shimadzu</strong>,<strong> Metrohm</strong>, and<strong> &nbsp;Waters Corporation</strong>, a presentation by <strong>Agilent Technologies</strong>, and a poster from <strong>MSACL </strong>by <strong>Thermo Fisher Scientific</strong>!</p><h4><strong>1. ALS Europe: Environmental Challenges of Pharmaceuticals: Persistence and Accumulation in Ecosystems</strong></h4><ul><li>Technical note</li><li><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/enviromail_21_europe_environmental_challenges_of_pharmaceuticals_nov2024_ad8337748c.pdf"><strong>Full PDF for download</strong></a></li></ul><p>The drugs are used extensively not only in human and veterinary medicine but are also widely found in livestock feed. Because pharmaceuticals are designed to be effective even at low concentrations, these specific contaminants can exist in the environment at extremely low levels. As with pesticides, these compounds can accumulate in different parts of the ecosystem. Since conventional wastewater treatment plants cannot adequately remove these substances, they are released into the environment, including surface and groundwater, and consequently into drinking water sources.</p><h5><strong>Pharmaceuticals as "New" Pesticides...</strong></h5><p>Pharmaceuticals represent a broad and chemically diverse group of substances that is continuously expanding and is characterised by a wide range of clinical effects and extensive use, often leading to overuse, in both human and veterinary medicine. From an environmental perspective, they are classified as organic micropollutants due to their presence in water at low concentrations (ranging from ng/L to μg/L). Both the public and experts are concerned not only about their negative impacts on natural ecosystems but also about their presence in drinking water and the related effects on human health. Their contribution to the emergence of antimicrobial resistance (AMR) is also significant, as it greatly complicates the treatment of infectious diseases and represents a major challenge for current and future medicine.</p><p>Drugs can enter the environment through various pathways. One of the primary sources of contamination is wastewater from households and health and social care facilities, which contains human urine and faeces, as well as unused or expired pharmaceuticals. Another significant source is wastewater from the pharmaceutical industry. Consequently, wastewater treatment plants (WWTPs) themselves become sources of environmental contamination, as they are unable to effectively remove pharmaceuticals, allowing them to be transported further into the environment [1].</p><p><strong>ALS Laboratories have developed and accredited a multiresidue methods for the determination of more than 100 different pharmaceuticals and their metabolites in various types of water. All of our analytical methods use the LC/MS/MS technique for analytes determination, which provides high sensitivity, selectivity and precision of measurement and allows the determination of target compounds at the very low limits required for residue analysis.</strong></p><h4><strong>2. Thermo Fisher Scientific:&nbsp;Orbitrap Astral MS Literature List: Rethink what is possible</strong></h4><ul><li>Guide</li><li><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/eb003337_ms_orbitrap_astral_litlist_eb003337_na_en_454d9ad02c.pdf"><strong>Full PDF for download</strong></a></li></ul><p><strong>Bacterial Proteomics, Drug Resistance, Crosslinking-MS, Metaproteomics, Data Analysis, Mamalian Development, Oxidation, Plant Proteomics, Phosphoproteomics, Plasma Proteomics, Single-Cell Proteomics, Reproducibility, Spatial Proteomics, Salivary Proteome, Technology, Tissue Proteomics, Ubiquitylation, Vaccine Research, Whole Proteome</strong></p><h4><strong>3. Agilent Technologies: Easy and Fast Automation of Sample Preparation</strong></h4><ul><li>Application</li><li><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/te_injector_program_sample_preparation_hplc_5994_7703en_agilent_05f73923a6.pdf"><strong>Full PDF for download</strong></a></li></ul><p><strong>Sample preparation using injector workflows with the Agilent 1260 Infinity III Multisampler and Vialsampler.</strong></p><p>The demand for automated workflows is increasing as the number of samples in the lab continues to grow, but implementing automation in the lab environment is difficult, time-consuming, and costly. This technical overview describes an alternative method for implementing an automation method quickly and easily for sample preparation. This includes derivatization of amino acid samples, sample dilution, and preparation of calibration standards using an Agilent 1260 Infinity III Multisampler or Agilent 1260 Infinity III Vialsampler in combination with injector workflows. The results obtained were excellent in terms of precision, repeatability, and sensitivity, and are independent of the operator's skills.</p><h5><strong>The 1260 Infinity III LC comprised the following modules:</strong></h5><ul><li>Agilent 1260 Infinity III Binary Pump (G7112B)</li><li>Either: Agilent 1260 Infinity III Vialsampler (G7129A) with Integrated Column Compartment (G7130A), 100 μL analytical head and 100 μL sample loop (default setup)</li><li>Or: Agilent 1260 Infinity III Multisampler (G7167A) with 100 μL analytical head and 100 μL sample loop (default setup) and additional Multicolumn Thermostat (G7116A)</li><li>Agilent 1260 Infinity III Variable Wavelength Detector (VWD) (G7114A), equipped with a 10 mm standard flow cell (14 μL, option #018)</li><li>Agilent 1260 Infinity III Fluorescence Detector Spectra (FLD) (G7121B), equipped with an 8 μL FLD cell (G1321-60005)</li></ul><h5><strong>Agilent OpenLab CDS version 2.8 or later</strong></h5><h5><strong>Columns</strong></h5><ul><li>Agilent InfinityLab Poroshell 120 EC-C18, 2.1 × 50 mm, 2.7 μm (part number 699975-902)</li><li>Agilent AdvanceBio AAA LC column, 3.0 × 100 mm, 2.7 μm (part number 695975-322) with Agilent AdvanceBio AAA guard column, 3.0 × 5 mm, 2.7 μm (part number 823750-946)</li></ul><p>Injector workflows, in combination with the Agilent 1260 Infinity III Multisampler or Agilent 1260 Infinity III Vialsampler enable automation of certain sample preparation methods such as derivatization of amino acids, sample dilution, and preparation of calibration standards with excellent precision, repeatability, and sensitivity. The injector workflow differs from the conventional injector program in its ability to set up methods faster and easier without error, saving time and cost.</p><h4><strong>4. Waters Corporation:&nbsp;Evaluation of Modern and Legacy HPLC Systems for the Size-Exclusion Analysis of Aggregation and Fragmentation in a Monoclonal Antibody Drug</strong></h4><ul><li>Application</li><li><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/720008614_en_f03ac5dc38.pdf"><strong>Full PDF for download</strong></a></li></ul><p>Size-exclusion chromatography is a widely used characterization technique for the analysis of aggregation and fragmentation of monoclonal antibody drugs. Traditional high-performance liquid chromatography systems have a large amount of extra-column dispersion which makes size-exclusion data analysis difficult due to band broadening and increased peak tailing. Additionally, biologic analytes may experience non-specific adsorption throughout the chromatographic flow path, further increasing the effects of peak tailing. The Alliance™ iS Bio HPLC System addresses both concerns by offering lower system dispersion than legacy HPLC systems alongside a bio-inert flow path employing MaxPeak™ High-Performance Surfaces Technology.</p><p>In this work an Alliance iS Bio HPLC System, an Alliance e2695, and a competitive Bio-inert HPLC system are compared using a size-exclusion method for analysis of monoclonal antibody aggregation and fragmentation. Dispersion on each system is determined and the Alliance iS Bio HPLC is shown to have the lowest 4σ dispersion. This translates to lower peak tailing, tighter peak width, and a more accurate measurement of low- molecular weight species of infliximab due to lower monomer peak tailing and better monomer resolution.</p><h5><strong>Benefits</strong></h5><ul><li>Biocompatible system for use in salty bio-applications</li><li>MaxPeak HPS for reduced off-target analyte interaction results in less peak tailing</li><li>Low system dispersion results in better fragmentation determination</li></ul><h4><strong>5. Shimadzu: Rapid Screening of 501 Emerging Contaminants in Water Using Polarity-Extended Liquid Chromatography-Mass Spectrometry</strong></h4><ul><li>Application</li><li><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/an_03_lcmsms_919_en_1790a25e03.pdf"><strong>Full PDF for download</strong></a></li></ul><h5><strong>User Benefits</strong></h5><ul><li>Polarity-Extended Liquid Chromatography combines hydrophilic interaction chromatography and reversed-phase chromatography to achieve simultaneous analysis of polar and weakly polar compounds.</li><li>This method can detect 501 emerging contaminants, offering a broad scope in terms of both quantity and variety.</li><li>The water sample is concentrated using freeze-drying method, effectively recovering both polar and non-polar compounds are recovered well.</li></ul><h5><strong>Introduction</strong></h5><p>In recent years, water pollution has become increasingly serious, and the problem of emerging pollutants in water has attracted much attention. Traditional analytical methods for emerging pollutants mainly focus on 1-2 categories of emerging pollutants and pay less attention to strongly polar pollutants. The Polarity-Extended Liquid Chromatography, through patented technologies such as polarity splitting, online dilution, and dual gradients, combines a Hilic column (first dimension) and a C18 column (second dimension), which can broaden the polarity analysis range of compounds and achieve simultaneous analysis of polar and weakly polar compounds. Fig. 1 shows the Polarity-Extended Liquid Chromatography-Mass Spectrometry System.</p><p>In this paper, a method for rapid screening of 501 emerging pollutants was established by using Shimadzu's Polarity-Extended Liquid Chromatography-Mass Spectrometry System. This method solves the problem of simultaneous analysis of strong and weak polar pollutants.</p><h5><strong>Conclusion</strong></h5><p>In this study, a method for detecting emerging pollutants in water by combining the Polarity-Extended Liquid Chromatography and LCMS - 8050 series coupling system was established. This method combines hydrophilic interaction chromatography and reversed - phase chromatography to achieve the simultaneous separation of polar and non - polar compounds with a single injection. The detection of 501 emerging pollutants was achieved within 28 minutes. The linearity and repeatability of the method meet the quantitative requirements. After pretreatment operations such as freeze - drying, re-dissolution, and nitrogen blowing of the samples, the recovery rates for most compounds were satisfactory. This method has been successfully used for the rapid screening of new pollutants in tap water and sewage. The combination of Polarity-Extended Liquid Chromatography and mass spectrometry enables the one-injection analysis of compounds with different polarities without significantly increasing analysis time, making it suitable for the rapid screening of emerging pollutants in water.</p><h4><strong>6. Metrohm:&nbsp;Installation Instruction for ProfIC Vario 7 Anion</strong></h4><ul><li>Manual</li><li><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/AB_379_2_1d0cb4a2d3.pdf"><strong>Full PDF for download</strong></a></li></ul><p>The ProfIC Vario 7 Anion is a Professional IC Vario system with Inline Dilution and Inline Dialysis for the fully automatic determination of anions with sequential suppression in very high concentrations in matrices containing emulsions. This system enables users to dilute the sample and eliminate droplets of fat or organic solvents or particles prior to the analysis.</p>

News from LabRulezLCMS Library - Week 2, 2025

<p><strong>Our Library never stops expanding. What are the most recent contributions to LabRulezICPMS Library in the week of 6th January 2025? Check out new documents from the field of spectroscopy/spectrometry and related techniques!</strong></p><blockquote><p><span style="font-size:20px;">👉 </span><a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/library"><span style="font-size:20px;"><strong>SEARCH THE LARGEST REPOSITORY OF DOCUMENTS ABOUT SPECTROSCOPY/SPECTROMETRY 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://lcms.labrulez.com/library"><strong>LabRulezLCMS</strong></a> or <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library"><strong>LabRulezGCMS</strong></a> libraries.</p></blockquote><p>This week we bring you applications by <strong>ALS Europe</strong>, <strong>Thermo Fisher Scientific,</strong> <strong>Agilent Technologies and</strong> <strong>Shimadzu</strong>!</p><h4><strong>1. ALS Europe: Precision and Detail Ensured by Scanning Electron Microscopy</strong></h4><ul><li>Technical note</li><li><a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/labrulez-bucket-strapi-h3hsga3/enviromail_19_europe_precision_and_detail_ensured_by_scanning_electron_microscopy_july2024_f03db63b86.pdf"><strong>Full PDF for download</strong></a></li></ul><p>A Scanning Electron Microscope equipped with Energy-Dispersive X-ray Spectroscopy (SEM-EDS) represents a powerful tool and robust analytical technique that offers an extensive array of data regarding the microstructural and compositional attributes of a diverse spectrum of materials. ALS Laboratories are equipped with a modern scanning electron microscope Tescan VEGA 3 LMU with an energy-dispersive detector (EDS) Oxford X-Max 20. It is an ideal technique for surface inspection, identification of the elemental composition of unknown particles in a sample, or advanced determination of particle size or type distribution.</p><h5><strong>Elemental Analysis</strong></h5><p>An effective complement to the microscope itself is the aforementioned EDS detector, which can detect characteristic X-rays and assign them to specific elements. The latest systems are capable of detecting elements heavier than boron, i.e., elements with an atomic number &gt;5. The Oxford AZtec X-Max 20 EDS detector in our laboratories can very quickly confirm or exclude the presence of elements heavier than beryllium (excluding hydrogen, helium, and lithium). The result is a spectrum from which the composition of the examined particle can be determined. This capability can be utilised, for example, to compare the sample material with a supplied standard or to observe changes occurring in the sample when exposed to various processes and conditions.</p><h5><strong>Feature Analysis</strong></h5><p>Using the software module "Feature Analysis," it is possible to automatically analyse a large number of particles in terms of morphology, chemical composition, or a combination of both. A significant advantage over common techniques such as laser diffraction is the ability to directly image the analysed particles. The particles can be sorted entirely automatically, either by morphology, by defining parameters such as length, area, shape, etc., or by chemical composition, for example, whether they contain a specific element or not. The outputs can include various graphs and tables (see Figures 4 (A/B).</p><p><strong>The most common analyses in ALS Laboratories include: the anti-corrosion coating of car parts, the specification of foreign particles, a very frequent analysis is an identification of deposits on filters, identification of sediments, or stains, and defects on the surface of various materials and products. SEM-EDS analysis is also often an integral part of production processes, where quality control of intermediate and final products is crucial.</strong></p><h4><strong>2. Thermo Fisher Scientific: Analysis of photovoltaic grade silicon using triple quadrupole inductively coupled plasma mass spectrometry (ICP-MS)</strong></h4><ul><li>Application</li><li><a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/labrulez-bucket-strapi-h3hsga3/an_003016_tea_icp_ms_icap_mtx_photovoltaics_an003016_em_en_27bac73d30.pdf"><strong>Full PDF for download</strong></a></li></ul><p><strong>To demonstrate a robust and accurate analytical method for the determination of bulk and trace elements in photovoltaic samples using triple quadrupole ICP-MS</strong></p><h5><strong>Introduction</strong></h5><p>Development of renewable and low-carbon energy sources has become critical in addressing global concerns related to carbon emissions and climate change. One key technology in achieving the reduction of CO<sub>2</sub> emissions while ensuring a stable and reliable energy supply is the use of photovoltaic (PV) technology. PV technology harnesses the natural energy from the sun and converts it into electrical power, emits zero CO<sub>2</sub>, and enhances energy security. Additionally, PV solar cells are predominantly composed of silicon, an abundant resource on Earth, making the transition to PV energy a viable option as a primary source of electricity, aligning with the move towards climate-friendly energy resources.</p><p>However, it is important to acknowledge that PV also has certain drawbacks, including susceptibility to damage, dependence on sunlight, and associated costs. To address these concerns, it is crucial to focus on developing innovative solutions that result in durable products, increased energy efficiency, and degradation prevention.</p><h5><strong>Experimental optimization of the instrument parameters</strong></h5><p>An <a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/products/1488"><strong>iCAP MTX ICP-MS</strong></a>, operated together with a Thermo Scientific™ iSC-65 Autosampler, was used for all analyses. The sample introduction system consisted of a Peltier-cooled (at 2.7 °C) and dedicated HF sample introduction kit consisting of a baffled PFA cyclonic spray chamber (Savillex, Eden Prairie, MN, USA), PFA concentric nebulizer (Savillex), and PLUS torch1 with a 2.0 mm i.d. removable sapphire injector. The built-in argon humidifier was used for moisturizing the nebulizer gas to prevent salt deposit on the<br>nebulizer tip, along with integrated argon gas dilution.&nbsp;</p><p>To further increase uptime of the instrument, intelligent matrix handling was used, a unique feature of the <a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/products?instrumentationItems=83&amp;search=MSX+MTX"><strong>Thermo Scientific™ iCAP™ MX Series ICP-MS instruments</strong></a> to reduce exposure to sample matrix during sample uptake and wash. Interferences on all analytes were effectively controlled using the QCell collision/reaction cell (CRC) and leveraging the superior interference removal capabilities of a triple quadrupole ICP-MS instrument. In addition to the use of O<sub>2</sub> as a reactive gas in triple quadrupole mode for highly interfered analytes such as phosphorus, sulfur, arsenic and selenium, the instrument was also operated in single quadrupole mode using helium and kinetic energy discrimination (KED) for interference free analysis of other analytes over the full mass range. Table 1 summarizes the instrument configuration and analytical parameters.</p><p>The selection of the most appropriate isotopes per analyte, as well as the optimum analysis conditions (i.e., KED mode versus reactive gas, on mass mode versus mass shift mode) was automatically accomplished using the Reaction Finder Method Development Assistant available in the <a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/products/1489"><strong>Thermo Scientific™ Qtegra™ Intelligent Scientific Data Solution™ (ISDS) Software</strong></a>. Measurement modes were optimized using the provided autotune procedures.</p><p>The iSC-65 Autosampler allowed for the use of Step Ahead functionality to shorten the overall measurement time per sample and increase the number of samples that can be analyzed per unit time.</p><h4><strong>3. Agilent Technologies: ICP-OES Analysis of Electrolytes for All-Vanadium Redox Flow Batteries</strong></h4><ul><li>Application</li><li><a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/labrulez-bucket-strapi-h3hsga3/application_v_flow_battery_icp_oes_5800_5994_7968en_agilent_1_563bab0388.pdf"><strong>Full PDF for download</strong></a></li></ul><p><strong>Quantification of impurity elements in vanadium sulfate electrolytes using an Agilent 5800 VDV ICP-OES.</strong></p><p>The detrimental effects of burning fossil fuels on the climate, environment, and air quality are driving the shift towards cleaner and more sustainable sources of energy. However, challenges remain for the renewable energy sector, as both wind and solar power can be intermittent, leading to fluctuations in energy generation. To offset the uncontrollable nature of these weather-based technologies, there is increasing demand for large-scale energy storage solutions to balance the requirements of energy grids. Addressing these challenges is crucial for achieving sustainable, reliable, and secure systems that can meet both current and future energy needs.</p><p>Compared to traditional batteries, which store energy in the electrodes, flow batteries are electrochemical (redox) systems that store and release energy through chemical reactions within the electrolyte. This mechanism means that the capacity and power of flow batteries can be tailored separately, providing scalability and long lifespans. This flexibility makes them suitable for grid-scale energy storage and backup power systems.</p><h5><strong>Instrumentation</strong></h5><p>Elemental analysis of the samples was carried out using the Agilent 5800 VDV ICP-OES. The instrument was fitted with a SeaSpray glass concentric nebulizer, double-pass cyclonic spray chamber, and an Easy-fit fully demountable torch with 1.8 mm quartz injector.</p><p>Agilent ICP Expert software was used to control the 5800 ICP-OES, optimize and run the method, and to process the data.</p><h5><strong>Automatic background correction</strong></h5><p>The Fitted Background Correction (FBC) routine within the ICP Expert software was used for all elements in this study. FBC uses a sophisticated mathematical algorithm to automatically model and subtract simple and complex background structures produced by non-analyte signals.</p><h5><strong>Conclusion</strong></h5><p>The Agilent 5800 VDV ICP-OES successfully determined 11 impurity elements in four all-vanadium flow battery electrolytes—an important quality control application within the battery production process. The main advantages of the analytical method include:</p><ul><li>Good calibration linearity (R&gt;0.9999) and low method detection limits (&lt;0.09 mg/L) for all target analytes.</li><li>Confirmation of the method’s accuracy demonstrated by 94 to 103% recoveries of 0.5 mg/L spikes added to one of the commercial vanadium sulfate electrolyte samples.</li><li>Recovery of all elements within 100 ±10% indicating that the 5800 can tolerate the high concentration of vanadium in the electrolyte samples, due to its robust vertical plasma and SSRF generator.</li><li>Excellent instrument stability, as shown by the precision of repeated measurements of a commercial electrolyte sample over four hours (RSDs &lt; 2.3%).</li></ul><p><strong>The 5800 VDV ICP-OES method is suitable for the accurate quantification of some key impurity elements in electrolytes used in all-vanadium flow batteries, in accordance with China standard method GB/T 37204-2018.</strong></p><h4><strong>4. Shimadzu: Observation of Rubber Fatigue Testing Specimens Using Two Types of X-Ray CT Systems</strong></h4><ul><li>Application</li><li><a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/labrulez-bucket-strapi-h3hsga3/an_01_00740_en_9631abda15.pdf"><strong>Full PDF for download</strong></a></li></ul><h5><strong>User Benefits</strong></h5><ul><li>The volume and shape of individual micro-defects in rubber can be observed in detail using a microfocus X-ray CT system.</li><li>The approximate position and size of microcracks can be determined efficiently using a phase-contrast X-ray CT system.</li><li>The progression status of defects and cracks in rubber can be compared at respective cycle counts of fatigue testing.</li></ul><p>Rubber products serve an important role in a wide range of fields, such as automotive tires, industrial products, and medical devices. However, functional losses can occur due to fatigue and aging after long periods of use. Therefore, evaluating the durability of rubber is an important issue.</p><p>In order to evaluate the progression of defects during usage, rubber must be inspected before it fails. It can be inspected by cutting it apart, but non-destructive inspections are preferable due to the disadvantages of destructive inspections, such as the inability to restore specimens after inspections and the limitation of only being able to evaluate cut surfaces.</p><p>Internal defects can be detected and three-dimensionally observed using an X-ray CT system. One X-ray imaging method typically used is absorption imaging, which generates images based on the quantity of X-rays absorbed. Another method is phase imaging, which is a new unconventional method that generates images based on variations in the phase of X-rays. This article describes using two types of instruments based on those different imaging methods to observe rubber during fatigue testing (Table 1).</p><h5><strong>Conclusion</strong></h5><p>Specimens for testing rubber fatigue were scanned using two types of X-ray imaging systems, a microfocus X-ray CT system and a phase-contrast X-ray CT system. By stretching samples, magnified images were acquired by the inspeXio SMX-225CT FPD HR Plus X-ray CT inspection system, and even small defects could be observed in detail and defect volume and count values compared at respective cycle count levels. The Xctal 5000 can determine the approximate orientation, size, and depth of microcracks without stretching samples or using magnified imaging. Both instruments can inspect items non-destructively, and the same specimen can be used to understand the progression of defects and cracks at any number of cycles. The characteristics of these instruments for scanning and analyzing data from specimens tested for rubber fatigue are indicated in Table 7.</p>

News from LabRulezICPMS Library - Week 2, 2025

<p><strong>In the week from January 13, the following webinars await you in the field of gas / solid phase and especially Raman, FTIR, GC and GC/MS.</strong></p><blockquote><p><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinars"><strong>👉 DETAILS AND REGISTRATION IN THE WEBINARS SECTION</strong></a></p><p><strong>👉 Search and filter in the largest global database</strong> with over <strong>3 500 GC, LC, MS and spectroscopy webinars</strong>.</p></blockquote><h5><strong>1. Shimadzu Corporation: Enhancing Non-Targeted Screening In Challenging Matrices</strong></h5><div><div><ul><li><div>We, 15.1.2025 09:00 CET</div></li><li><div><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4570">Registration</a></div></li></ul></div><p>Don’t miss this opportunity to experience the future of non-targeted screening and explore how GCxGC-TOF MS can elevate your research!</p></div><h5><strong>2.&nbsp;Agilent Technologies: Agilent 8700 LDIR Workflows</strong></h5><div><div><ul><li><div>Th, 16.1.2025 20:00 CET</div></li><li><div><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4637">Registration</a></div></li></ul></div><p>The two main worklflows of the LDIR will be discussed and demonstrated.</p></div><h5><strong>3. Agilent Technologies: All About USP 467 Residual Solvent: Regulatory and Application Updates</strong></h5><div><div><ul><li><div>Tu, 21.1.2025 17:00 CET</div></li><li><div><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4513">Registration</a></div></li></ul></div><p>Recent changes in USP 467, latest trends &amp; applications in residual solvent analysis along with analytical workflow in order to get accurate &amp; reproducible results.</p></div><h5><strong>4. Agilent Technologies:</strong> <strong>Make Your GC lab more productive with OpenLab CDS</strong></h5><div><div><ul><li><div>We 22.1.2025 10:30 CET</div></li><li><div><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4671">Registration</a></div></li></ul></div><p>The latest variant of OpenLab CDS. OpenLab CDS in sync with GC platform provides latest features familiarization to ensure your lab is productive, efficient and compliant.</p><div>&nbsp;</div></div><h5><strong>5. Agilent Technologies:</strong> <strong>Using LDIR for Advanced Microplastics Characterization</strong></h5><div><div><ul><li><div>Th, 23.1.2025 09:00 CET</div></li><li><div><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4683">Registration</a></div></li></ul></div><p>This session will highlight the advanced features of LDIR technology and its critical applications in analyzing microplastics within various matrices.</p></div><h5><strong>6.&nbsp;Waters Corporation: Empower Tips: Ask Me Anything About Navigating Data Governance - Risk and Vigilant Monitoring</strong></h5><div><div><ul><li><div>Th, 23.1.2025 16:00 CET</div></li><li><div><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4550">Registration</a></div></li></ul></div><p>We will explore critical aspects of data governance and critical thinking, insights and strategies to help navigate the current environment, evolving your approach and modernizing your way of working.</p></div>

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LabRulez

LECO Separation Science Workshop

Thermo Fisher Scientific at SOFT/TIAFT 2026

Bruker at SOFT-TIAFT 2026

The Next Frontier in Nitrosamines Testing: Detection and Risk Assessment in Packaging and IV Infusion Bags

From Cleared Tissue to Quantitative 3D Insights: Integrated Bruker and Translucence Biosystems Workflows for Whole-Organ Imaging

Membrane Technologies for Water and Food Sustainability