<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>Natural gas has emerged as one of the most important energy sources in the world. Its abundant availability, low carbon emissions, and versatility have made it a preferred choice for a wide range of applications, including power generation, heating, and transportation. However, ensuring the safety, quality, and efficiency of natural gas requires accurate and reliable analysis. This is where natural gas analysers play a pivotal role.</strong></p><p><strong>Natural gas analysers</strong> are advanced instruments designed to measure and analyse the <strong>composition and properties of natural gas</strong>. They provide valuable insights into key parameters such as the concentration of different gases, calorific value, impurities, and other relevant characteristics. This information is crucial for various stakeholders in the natural gas industry, including producers, distributors, regulators, and end-users.</p><p>The primary function of a natural gas analyser is to determine the <strong>composition of the gas mixture</strong>. Natural gas is not a homogeneous substance; its composition varies from source to source and even within a single source. The major components of natural gas are methane (CH<sub>4</sub>), along with smaller amounts of <strong>ethane (C<sub>2</sub>H<sub>6</sub>)</strong>, <strong>propane (C<sub>3</sub>H<sub>8</sub>)</strong>, <strong>butane (C<sub>4</sub>H<sub>10</sub>)</strong>, and traces of other <strong>hydrocarbon</strong>s. Additionally, natural gas can contain impurities such as <strong>nitrogen (N<sub>2</sub></strong>), <strong>carbon dioxide (CO<sub>2</sub>)</strong>, <strong>hydrogen sulphide (H<sub>2</sub>S)</strong>, and <strong>water vapor (H<sub>2</sub>O)</strong>.</p><p>Accurate measurement and monitoring of these components are critical for several reasons. First and foremost,<strong> the composition of natural gas affects its energy content</strong> and thus its <strong>value as a fuel</strong>. The calorific value, commonly expressed in British Thermal Units (BTU) per cubic foot or megajoules per cubic meter, indicates the heating capacity of the gas. This information is essential for <strong>determining pricing</strong>, evaluating the performance of gas-fired equipment, and ensuring compliance with regulatory standards. Moreover, <strong>the presence of impurities in natural gas</strong> can have significant consequences. For instance, <strong>high levels of CO<sub>2</sub></strong> can <strong>lower the energy content </strong>and increase <strong>the corrosion potential </strong>of the gas. <strong>H<sub>2</sub>S is a highly toxic gas</strong> that poses safety risks and can corrode pipelines and equipment. Therefore, accurate measurement and continuous monitoring of these impurities are vital for maintaining safety, protecting infrastructure, and complying with environmental regulations.</p><p>Natural gas analysers employ various techniques to perform these measurements. The most commonly used methods include <strong>gas chromatography</strong>, <strong>infrared absorption</strong>, and <strong>mass spectrometry</strong>.</p><h5><strong>Analyzer - Model Description / Published Method(s)</strong></h5><ul><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/NGAA_66dab6b6f7.pdf"><strong>Natural Gas A</strong></a> - Single Channel Natural Gas Analyzer / ASTM D1945, GPA2261 (He/H<sub>2</sub> not included)</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/NGA_B_QRG_1_a6d11b801e.pdf"><strong>Natural Gas B</strong></a> - Dual Channel Natural Gas Analyzer / ASTM D1945, GPA2261 (He/H<sub>2</sub> not included)</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/NGA_C_QRG_e66a58a952.pdf"><strong>Natural Gas C</strong></a> - Extended Natural Gas Analyzer / GPA 2286 (He/H<sub>2</sub> included)</li><li><strong>Natural Gas D</strong> - Three Channel Bespoke Extended Natural Gas Analyzer / ASTM D1945, GPA2261, GPA 2286 (He/H<sub>2</sub> included)</li></ul><p><strong>Gas chromatography</strong> is particularly popular due to its high accuracy and versatility. It separates gas components based on their different affinities for a stationary phase, allowing for precise quantification.</p><h3><strong>Hydrogen/Helium Separation</strong></h3><p>These analysers are typically equipped with advanced sensors, detectors, and software algorithms to ensure accurate and reliable measurements. They are capable of operating in different gas streams, handling a wide range of pressures and temperatures, and providing real-time data. Analysers even offer remote monitoring and control capabilities, enabling operators to access and analyse data from anywhere, at any time.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Chrom_Solutions_Hydrogen_Helium_Separation_ae018cb09f.jpg" alt="ChromSolutions: Hydrogen/Helium Separation" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Chrom_Solutions_Hydrogen_Helium_Separation_ae018cb09f.jpg 245w," sizes="100vw" width="885" height="346"></p><p><strong>Natural gas analysers</strong> find applications across the entire natural gas value chain. During exploration and production, analysers help in assessing the composition and quality of natural gas reserves. In transmission and distribution, they ensure the proper functioning of gas pipelines and measure the gas quality at different stages. Gas utility companies utilize analysers to monitor the gas composition and ensure compliance with safety standards. Similarly, industrial users rely on analysers to optimize their processes and maintain the efficiency of gas-fired equipment.</p><h3><strong>C1 - C15 Separation</strong></h3><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Chrom_Solutions_C1_C15_Separation_e47072962e.jpg" alt="ChromSolutions: C1 - C15 Separation" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Chrom_Solutions_C1_C15_Separation_e47072962e.jpg 245w," sizes="100vw" width="916" height="363"></p><h3><strong>Conclusion</strong></h3><p><strong>Natural gas analyzers are indispensable tools for the accurate and reliable determination of the components present and can provide other useful information such as corrosion issues and calorific values.</strong></p><blockquote><h4><strong>ChromSolutions Ltd</strong></h4><p>Over 110 years of expertise in analytical instrumentation. Independent advice for analyser selection. Clear recommendations and comprehensive training. ChromSolutions offers reliable guidance and support for your analyser purchase, installation and operational journey.</p></blockquote>

Natural Gas Overview Quick Reference Guide

<p><strong>Jan Velecký is a&nbsp;researcher at the RECETOX center. In his dissertation, he focuses on machine learning methods for protein engineering. He works at the center within Loschmidt Laboratories, specifically on Stanislav Mazurenko's&nbsp;team. In the interview, he explains what protein engineering is about, why it is important to study protein solubility, and how machine learning can be crucial for human knowledge.</strong></p><div><div><h5><strong>How did you get into protein engineering?</strong></h5><p>Since childhood, I&nbsp;had a&nbsp;curious relationship with computers, which led me to a&nbsp;technical high school in Zlín, where I&nbsp;studied information technology. Then I&nbsp;continued at the Faculty of Information Technology at Brno University of Technology. After my bachelor's&nbsp;degree, I&nbsp;realized that I&nbsp;would like to combine computer science with something more tangible, not just living inside the computer. One option was bioinformatics, which I&nbsp;started to pursue during my master's&nbsp;studies. Even then, I&nbsp;began to focus on protein research, specifically choosing the topic of protein solubility for my diploma thesis. And that's&nbsp;what I&nbsp;still do.</p><h5><strong>Could you explain a&nbsp;bit about what protein engineering actually focuses on?</strong></h5><p>Protein engineering is, simply put, the design or modification of proteins. Sometimes we create completely new proteins, or more commonly, we modify existing ones. We often proceed based on mutations, i.e., targeted changes that a&nbsp;scientist makes in the protein. To be able to change and modify proteins purposefully, we first need to study them and find out how they work. In its early days, the field aimed at creating mutations that would "damage" the function of a&nbsp;protein. If we manage to disable the protein through mutation, we actually reveal which part of it is essential for its function. That's&nbsp;why protein engineering was initially dubbed protein terrorism.</p><h5><strong>How can I&nbsp;practically imagine such deliberate protein mutating?</strong></h5><p>A protein is a&nbsp;linear molecule, a&nbsp;chain of amino acids encoded by a&nbsp;gene. An organism produces it according to the gene and subsequently the protein folds, gaining a&nbsp;shape. The shape then determines the function of the protein. We don't need to know the shape, but we can play with the composition of amino acids. Typically, we replace an arbitrary amino acid with another. We have 20 types of amino acids, so I&nbsp;can, for example, put an alanine, which is very small and neutral, instead of a&nbsp;cysteine, making it ideal for our purposes. If the protein loses its function after such modification, we know that this cysteine is essential for its function or some key property.</p><h5><strong>Why do you focus on solubility particularly?</strong></h5><p>Solubility is one of the basic properties; it is crucial for producing new proteins. It determines whether it will be possible to produce the protein in sufficient quantity or quality and at an acceptable cost. It has direct implications in medicine and industry; drugs for stroke in development, for example, are protein-based, so are ingredients contained in washing detergents. Decent solubility is important for yield and thus more efficient production. I&nbsp;specifically deal with methods to estimate changes in protein solubility. This means that where we would usually need a&nbsp;person and material to measure solubility, we could use a&nbsp;computer and estimate solubility in silico, saving both money and time. For example, with the mentioned therapeutics for stroke, we could determine solubility in advance and avoid experiments that wouldn't make sense. To sum up, I&nbsp;try to measure and predict changes in protein properties, especially solubility, after introducing a&nbsp;mutation.</p><h5><strong>Do you have a&nbsp;personal connection to the field?</strong></h5><p>Bioinformatics interested me mainly because I&nbsp;saw its potential for the future; it simply seemed exciting to me. By choosing my then-teacher Jiří Hon, who was doing his doctorate at the faculty, as my diploma thesis supervisor at BUT, I&nbsp;also became part of the Loschmidt Laboratories, where I&nbsp;subsequently started working on my own doctorate under the supervision of Dr. Stanislav Mazurenko.</p><figure class="image"><img style="aspect-ratio:575/764;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/MUNI_Proteinovy_vedec_Jan_Velecky_Strojove_uceni_muze_zazarit_tam_kde_uz_lidska_predstavivost_nestaci_877b7af987.jpg" alt="MUNI: Protein scientist Jan Velecký: Machine learning can shine where human imagination falls short" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_MUNI_Proteinovy_vedec_Jan_Velecky_Strojove_uceni_muze_zazarit_tam_kde_uz_lidska_predstavivost_nestaci_877b7af987.jpg 117w," sizes="100vw" width="575" height="764"></figure><h5><strong>Can you explain a&nbsp;bit about what the Loschmidt Laboratories are?</strong></h5><p>The full name is the Loschmidt Laboratories of Protein Engineering, which is our main research focus. We are named after Johann Josef Loschmidt, a&nbsp;Bohemian-Austrian scientist of the 19th century, a&nbsp;founder of modern chemistry. We consist of four teams, two more theoretical, more focused on computational methods, and two experimental, working in the laboratory. What is specific about our work is that although we have specific protein targets we focus on, they serve more as case studies for the methods we create. We develop several software tools for protein engineers, biochemists, or clinical doctors to analyze or modify proteins for their applications. For example, one of our successful and widely used tools is EnzymeMiner, which can find more proteins with the desired function based on the well-studied protein. Thanks to it, we can recycle and use what nature has already invented in the course of evolution. Our work is mainly about developing methods and tools.</p><h5><strong>Where does your work fall within the focus of the Loschmidt Laboratories?</strong></h5><p>Researching solubility is about protein optimization. If we develop a&nbsp;new drug, but the yield is so low that it is not enough even for laboratory experiments, we can increase it thanks to protein engineering. I&nbsp;mentioned the drug for stroke; another good example is insulin, which had low solubility earlier and originally used to be derived from pigs, but today, we can produce it artificially in cells and then extract it, making it financially accessible. Solubility prediction is also important in diagnostics. Many diseases are caused by mutation in an individual's&nbsp;genetic code that significantly reduces the solubility of a&nbsp;particular protein. And since insoluble proteins can even be toxic, there is a&nbsp;potential use in personalized medicine too.</p><h5><strong>If I&nbsp;understand correctly, the role of IT in your field is primarily to save time and money. But does machine learning have any other specific advantages?</strong></h5><p>Certainly. Let's&nbsp;say that all the problems a&nbsp;person solves can be well managed if they are imaginable in two to four dimensions. However, once there are, say, a&nbsp;hundred dimensions, finding interdependencies and explaining the phenomena and behaviours that lead to them is definitely not trivial. This is where machine learning can shine, as it has no limitations in the possible number of dimensions it can think in and can find what is hidden from us.</p><h5><strong>How can you be sure that the information you obtain this way is reliable?</strong></h5><p>Naturally, we have methods to verify reliability. The basis is that we train the machine learning model from data with known outcomes. However, we do not show the model all the data we have. The data we keep aside then serves to test the model. Machine learning is also about experimentation. It's&nbsp;not like you design a&nbsp;model and it works straight on.</p><p>And thanks to today's&nbsp;availability of computational hardware, we are putting into practice what was previously unimaginable. After all, the cost per unit of computation has dropped a&nbsp;quadrillion times since the 1950s when the foundations of machine learning were laid.</p><h5><strong>Where is the field heading and what are its ambitions?</strong></h5><p>There is a&nbsp;whole array of unresolved problems. The latest major challenge solved was the protein structure prediction problem. Now we know what the shape of a&nbsp;protein molecule will be based on its genetic code. This is an important advancement because, as I&nbsp;said, the function depends on a&nbsp;shape. Thus, I&nbsp;think we will now see many problems in molecular biology solved in quick succession. If I&nbsp;were to put it on a&nbsp;timeline, we used to mutate proteins to find out how they work. Today, we are redesigning them. In the future, we will be ordinarily creating completely new proteins, supported not only by the development of machine learning but also by robotics and other high-throughput methods that will enable us to collect data for machine learning.</p><h5><strong>Do you think the development of AI could threaten some jobs in science?</strong></h5><p>In my opinion, the development of AI will improve the lives of scientists because it will make repetitive and boring work easier. I&nbsp;don't think AI is targeting any specific positions. Proofreaders and translators might be needed less. In other positions, it will actually increase efficiency and thus the amount of work completed. Someone who now characterizes five protein variants a&nbsp;week in the lab might one day do five thousand.</p><h5><strong>What are your personal vision and scientific ambitions?</strong></h5><p>I would like my work to advance the field of protein engineering so that the field can continue to build on it. Right now, I&nbsp;want to focus mainly on completing my doctorate. In the future, I&nbsp;would like to stay in research. However, I&nbsp;want to experiment a&nbsp;bit at the same time. It could be an experience from research in the commercial sphere or a&nbsp;voyage into a&nbsp;new domain where I&nbsp;could apply my machine-learning skills. Not stopping broadening my horizons.</p></div></div>

Protein scientist Jan Velecký: Machine learning can shine where human imagination falls short

<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>

Webinars LabRulezGCMS Week 3-4/2025

<p><strong>Our Library never stops expanding. What are the most recent contributions to LabRulezGCMS Library in the week of 13th 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. Thermo Fisher Scientific: </strong><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/po_7000_mrm_toxicology_asms_2024_wp810_en_agilent_b9f153ff37.pdf"><strong>HERAtech Laboratories satisfies growing water-analysis demand and reduces costs using workflow automation</strong></a></h4><ul><li>Case study</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/paper/28639"><strong>Full PDF for download</strong></a></li></ul><p><i>“Automation is fundamental because thirteen analysts are not enough to cope with our increase in samples. The automated approach we use allows for method consolidation with the analysis of PAHs and pesticides in a single GC run. Additionally, the possibility to perform sample extraction automatically, followed by online GC-MS/MS analysis, offers a significant reduction of labor spent and a significant reduction in solvent consumption.”</i></p><p><i><strong>Dr. Paolo Morelli</strong>, Laboratory Manager, HERAtech S.r.l., Sasso Marconi (BO), Italy</i></p><p><i>“It’s necessary to evaluate every possible marginal gain on every single process in the workflow to remove any bottlenecks. The bottleneck that Thermo Fisher Scientific has helped us solve is huge for sample preparation for pesticides and in particular for PAHs by eliminating manual SPE.”</i></p><p><i><strong>Dr. Paolo Morelli</strong>, Laboratory Manager, HERAtech S.r.l., Sasso Marconi (BO), Italy</i></p><blockquote><h5><strong>Analytical system used at HERAtech for automated determination of pesticides and PAHs in water samples</strong></h5><ul><li>TriPlus RSH SMART autosampler</li><li>Thermo Scientific™ TRACE ™ 1610 Series gas chromatograph with Thermo Scientific™ iConnect™ Programmable Temperature Vaporizing (PTV) injector module for large-volume injection</li><li>Thermo Scientific™ TSQ™ 9610 triple quadrupole mass spectrometer</li></ul></blockquote><p><i>“The key aspect of this automated solution is an analytical system capable of carrying out automatically, in a fully unattended way, all the extraction phases of the LLE protocol using microvolumes.”</i></p><p><i><strong>Dr. Paolo Morelli</strong>, Laboratory Manager, HERAtech S.r.l., Sasso Marconi (BO), Italy</i></p><p><i>“We made significant investments focused on automation in terms of instruments that allow us to analyze more analytes in one run. In particular, we aimed to consolidate different methods into a single method and provide as many analytical measurements as possible with a single machine. Our goal was simultaneous analysis of 70 analytes including pesticides and PAHs, with quantification limits between 0.0005 μg/L (0.5 ng/L) and 0.02 μg/L.”</i></p><p><i><strong>Dr. Paolo Morelli</strong>, Laboratory Manager, HERAtech S.r.l., Sasso Marconi (BO), Italy</i></p><p><i>“Only two solvents are necessary to perform automated DLLME, and the much lower volumes offer significant cost savings. The sample volume required is much lower, reducing logistic costs of transportation and storage.”</i></p><p><i><strong>Dr. Paolo Morelli</strong>, Laboratory Manager, HERAtech S.r.l., Sasso Marconi (BO), Italy</i></p><h4><strong>2. Agilent Technologies/ASMS: A Triple Quadrupole GC/MS MRM Database for Forensic and Toxicological Workflows</strong></h4><ul><li>Poster</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/paper/27204"><strong>Full PDF for download</strong></a></li></ul><p>Systematic toxicological analysis in forensic investigation demands continuous adaptability to an ever-evolving toxicant landscape.</p><p>The three main challenges are:</p><ol><li>low concentrations of the toxicants</li><li>an ever-growing number of analytes to be monitored and quantitated</li><li>the limitations in obtaining analytical standards for every chemical.</li></ol><p>For the volatile compounds, gas chromatography/mass spectrometry (GC/MS) is the method of choice when analyzing forensic drugs and toxicants [1, 2]. GC/MS <strong>forensic toxicological workflow</strong> greatly benefits from <strong>selectivity</strong> and <strong>sensitivity</strong> of multiple reaction monitoring (MRM) approach enabled with triple quadrupole GC/MS (GC/TQ).</p><p>The aim of this work was to develop an <strong>MRM database</strong> to help toxicological researchers build screening and quantitation methods simplifying method development.</p><p>The database of MRM transitions for relevant toxicants was established and successfully applied to creating GC/TQ methods for analyzing real-world authentic samples with <strong>greater sensitivity and confidence</strong> than the conventional GC/MS approach. The database will be available for download starting July 2024.</p><h4><strong>3. Shimadzu: GC/GC-MS Glass Insert/Liner Selection Guide</strong></h4><ul><li>Guide</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/paper/26962"><strong>Full PDF for download</strong></a></li></ul><p>In a gas chromatograph, the sample is injected into the column via the injection unit. A glass insert / liner is used to vaporize the sample more efficiently, and to inject the vaporized sample into the column with no unnecessary dispersion. Additionally, using a glass insert reduces the extent to which contaminants such as high boiling point compounds from the sample contaminate the injection unit. Accordingly, selecting a glass insert appropriate for the objective heightens the accuracy of analysis and leads to more reliable results.</p><p>When selecting a glass insert, various selection standards are used depending on the application. For example, the following cases can be cited as selection standards for glass inserts.&nbsp;</p><ul><li>What type of injection unit is used? What sample injection method is used during analysis?</li><li>Is the glass insert filled with wool (glass wool)? What shape is the glass insert?</li><li>What are the dimensions of the glass insert?</li><li>Is surface treatment of the glass insert necessary?</li></ul><p>Glass inserts with a variety of specifications are commercially available to suit these varied selection criteria, so selecting a glass insert can be daunting.</p><p>This selection guide describes how to select an appropriate glass insert for the objective/application as well as points to consider in accordance with elements of the glass insert configuration. Additionally, this guide introduces glass inserts appropriate for your Shimadzu GC system.</p>

News from LabRulezGCMS Library - Week 3, 2025

<p><strong>In the week from January 20, 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>4 000 GC, LC, MS and spectroscopy webinars</strong>.</p></blockquote><h5><strong>1. 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>2. 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><h5><strong>3. LECO: Two-Dimensional Gas Chromatography Coupled with Electron and Chemical Ionization Mass Spectrometry for the Analysis of Aviation Fuels</strong></h5><div><div><ul><li><div>We, 22.1.2025 20:00 CET</div></li><li><div><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4688">Registration</a></div></li></ul></div><p>The identification of different types of unknown compounds in complex mixtures by using GCxGC coupled with TOF mass spectrometry using positive-ion mode EI and methane CI is discussed.</p></div></div><h5><strong>4. 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>5.&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>

Webinars LabRulezGCMS Week 4/2025

<p><strong>Bohumil Kolář applies artificial intelligence in places where ordinary people can hardly imagine it. We talked about how AI makes work easier, how construction kit Mercur continues to inspire a hundred years after its creation, and beer cups whose meaning will blow your mind.</strong></p><p>I'm taking pictures of Bohumil with the computer. "<i>And now I'm going to take a picture of you with neural networks</i>," I say mischievously. "<i>Well, we have some graphic simulation, so I can send it to you</i>," Bohumil replies with hesitation. I can see that my sense of humor is off, so I'm getting insecure with the conversation. ChatGPT is now an integral part of my life, but what's behind it, I don't know. And Bohumil knows, he's an AI expert.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/TUL_CXI_Bohumil_Kolar_5cdb8ef8d0.jpg" alt="TUL CXI: Bohumil Kolář" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_TUL_CXI_Bohumil_Kolar_5cdb8ef8d0.jpg 231w," sizes="100vw" width="800" height="540"></p><h5><strong>Sometimes I'm lazy</strong></h5><p>And what does Bohumil use ChatGPT for? "<i>Sometimes I'm just lazy</i>," Bohumil admits. "<i>The AI saves me hours of reading</i>," he says with a guilty smile. "<i>Sometimes I copy a long text into ChatGPT and ask it to summarize it in two paragraphs. Why? Because I don't always have the desire or time to read anything longer than two pages</i>," he explains candidly.</p><p>Bohumil found out about the AI Specialist position at CXI TUL when he was looking for a job after school. "<i>For example, I was offered a job developing a cable car control system, which is not interesting for me. Then I found an offer from CXI TUL and I'm happy, I often learn new things. I enjoy challenges. For example, I am working on an AI application for laser calibration</i>," he shrugs. The aforementioned laser has many applications, for example from eye surgery, through brute force cutting to space research and defense systems.</p><h5><strong>It started with Mercur</strong></h5><p>Bohumil was a fan of the construction kit Merkur as a kid, but he was missing something to get the kit moving. So he became interested in electrical engineering. He soon discovered that there was always a need for a man to program everything. "<i>I'm not really a programmer, I've always been attracted to the interdisciplinary field, the connection with electrical engineering. Now, for example, I'm tackling business efficiency with artificial intelligence in the European Digital Innovation Hub, </i><a target="_blank" rel="noopener noreferrer" href="https://www.edih-northeast.cz/en/home/"><i>EDIH</i></a>."</p><h5><strong>Real problems, practical solutions</strong></h5><p>Businesses from across the spectrum of industries turn to Bohumil directly or attend training sessions where he shows them the possibilities of AI to streamline operations. "<i>For example, Škoda approached us about vibrodiagnostics. The brief was to see if we could predict when an engine would break down. My job was to teach AI to recognize the vibration of a balanced engine and detect deflections such as bearing float, unbalance, and so on. Based on this data, they can prevent failures and maintain production quality,</i>" Bohumil recounts.</p><h5><strong>Image analysis of wastewater</strong></h5><p>One of the most interesting contracts is the detection of problems at wastewater treatment plants. "<i>My job is to teach the program to recognize what a poorly working treatment plant looks like. For example, foaming water means an overgrowth of microorganisms. Color changes can indicate a different type of problem. Camera detection is fast and efficient, and you don't have to physically go around to all the treatment plants</i>," he says.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/TUL_CXI_Bohumil_Kolar_Umela_inteligence_otevira_nove_pracovni_moznosti_5386b28764.jpg" alt="TUL CXI: Bohumil Kolář (Artificial intelligence opens up new job opportunities)" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_TUL_CXI_Bohumil_Kolar_Umela_inteligence_otevira_nove_pracovni_moznosti_5386b28764.jpg 117w," sizes="100vw" width="1500" height="2000"></p><h5><strong>AI and Beer cups</strong></h5><p>And what does Bohumil have on his desk besides his computer? "<i>Lots of beer cups</i>," he laughs. One of his apps detects whether you have an honest pint in front of you or under measurement.</p><p>The audience immediately thinks: nice, but what is it good for? "<i>The same algorithm can detect a tank and guide a missile. Maybe in Ukraine,</i>" Bohumil answered laconically. It shows that even a seemingly innocent AI application can be a weapon.</p><h5><strong>Revolution</strong></h5><p>The rapid development of artificial intelligence is a challenge for Bohumil. "<i>The pace at which AI is growing is insane,</i>" he says. "<i>New algorithms and technologies are being created every day. Sometimes I must understand how a certain technology works, only to find out a year later that it's already outdated. The world's largest organizations are rapidly pushing the boundaries of AI. Guessing the direction of development and keeping track is a big challenge."</i></p><h5><strong>AI gives work</strong></h5><p>From engineering to natural sciences, Bohumil sees no limits to artificial intelligence. "<i>The only problem is the lack of data to train the models.</i>" Many people argue that AI is taking jobs. Bohumil sees it differently. “<i>Automation opens up opportunities for more work.</i>"</p><p>It is important to show that AI is a tool. "<i>It is not a threat. It depends on how we use it,</i>" concludes Bohumil.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/TUL_CXI_Bohumil_Kolar_Umela_inteligence_otevira_nove_pracovni_moznosti_2_e943a453a0.jpg" alt="TUL CXI: Bohumil Kolář (Artificial intelligence opens up new job opportunities)" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_TUL_CXI_Bohumil_Kolar_Umela_inteligence_otevira_nove_pracovni_moznosti_2_e943a453a0.jpg 117w," sizes="100vw" width="1500" height="2000"></p>

Bohumil Kolář: Artificial intelligence opens up new job opportunities

<p><strong>Our Library never stops expanding. What are the most recent contributions to LabRulezGCMS Library in the week of 20th 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>Shimadzu, Agilent Technologies </strong>and <strong>Thermo Fisher Scientific</strong>!</p><h4><strong>1. Shimadzu Corporation: Analysis of Volatile Organic Compounds (VOCs) in Water Using Trap-Headspace-GCMS in Accordance with US EPA Method 8260D Criteria</strong></h4><ul><li>Application note</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/paper/28645"><strong>Full PDF for download</strong></a></li></ul><h5><strong>User Benefits</strong></h5><ul><li>Using trap-headspace-GCMS as an alternative technique to purge-and-trap with GCMS in accordance with US EPA Method 8260D criteria for the analysis of VOCs in water matrix.</li><li>Capability of analyzing volatile organic compounds (VOCs) at very low limit of quantitation, as low as 0.5 ng/mL.</li></ul><h5><strong>Introduction</strong></h5><p>According to United States Environmental Protection Agency (US EPA), volatiles organic compounds (VOCs) are defined as compounds with high vapor pressure that can easily evaporate into gases. Improper dumping of waste or industrial leachates contaminates underground water. This contaminated water exposes humans to VOCs in their daily lives. Each VOC poses different exposure risk based on its individual constituents. To protect human health and the environment, the US EPA developed Method 8260D1) to identify and quantify VOCs in water using single quadrupole GCMS.</p><p>Purge-and-trap is a common sampling technique for this application. However, in this study, Shimadzu’s Trap-Headspace system is utilized as an alternative sampling technique and is evaluated against EPA 8260D criteria. VOCs sampled from the headspace are concentrated in a trap before being injected into the GC, providing high sensitivity in the analysis. The headspace system, <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?instrumentationItems=6&amp;mainauthorItems=1&amp;search=HS-20+NX"><strong>HS-20 NX</strong></a> (Trap Model), also features heated and inert sample lines with a short transfer line to suppress analytes adsorption. In this application news, the HS-20 NX (Trap Model) is coupled with <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?instrumentationItems=3&amp;mainauthorItems=1&amp;search=QP2020+NX"><strong>Shimadzu GCMS-QP2020 NX</strong></a> (Fig. 1) to achieve high sensitivity in VOCs in water analysis.</p><h5><strong>Conclusion</strong></h5><p>The analysis results unequivocally validate the concept of using trap-headspace system as a viable pretreatment method for further exploration and application for the US EPA Method 8260D.</p><h4><strong>2.&nbsp;Agilent Technologies: Analysis of Sulfides, Formaldehyde, and Organic Halides in High-Purity Hydrogen for Fuel Cell Vehicles</strong></h4><ul><li>Application note</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/paper/28649"><strong>Full PDF for download</strong></a></li><li>Using an Agilent <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=10&amp;search=8890"><strong>8890 GC</strong></a>/<a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=10&amp;search=8355"><strong>8355 SCD</strong></a>/<a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=10&amp;search=5977"><strong>5977 MSD System</strong></a></li></ul><h5><strong>Abstract</strong></h5><p>This application note describes a robust analytical procedure for the detection of sulfides, formaldehyde, and organic halides in hydrogen for fuel cell vehicles. This analysis was executed using an Agilent 8890 gas chromatography (GC) system equipped with an Agilent 8355 sulfur chemiluminescence detector (SCD) and an Agilent 5977 mass spectrometer detector (MSD). Samples were preconcentrated using a thermal desorption system, followed by separation on an Agilent J&amp;W DB-Sulfur SCD column. A purged two-way splitter was used to split the sample at a 3:1 ratio onto the SCD and MSD. This flexible configuration demonstrated excellent performance for these three categories of compounds. The correlation coefficients for all target compounds exceeded 0.9971, with reproducibility results varying between 0.3% and 7.9%. The detection limits for sulfides, formaldehyde, and organic halides were 0.01, 0.1, and 0.5 nmol/mol, respectively.</p><h5><strong>Introduction</strong></h5><p>Contrasted with traditional internal combustion engine vehicles, hydrogen fuel cell vehicles (FCVs) that use hydrogen as an energy source present many advantages. These advantages include superior conversion efficiency and zero emissions, thus being esteemed as another groundbreaking revolution in the automobile industry.<sup>1</sup> FCVs deploy proton exchange membrane fuel cells (PEMFCs), transforming chemical energy into electrical energy through the reaction between hydrogen and oxygen facilitated by a catalyst. The purity of hydrogen fundamentally determines the battery performance and lifespan. Hydrogen derived from fossil fuels, for example, referred to as grey hydrogen, is a substantial source. Grey hydrogen can include impurities, such as sulfides, carbon monoxide, carbon dioxide, ammonia, light hydrocarbons, formaldehyde, formic acid, and inert gases originating from the raw materials or the chemical reaction process.<sup>2</sup> Other colors of hydrogen from different sources may include various combinations of impurities as well. These impurities are crucial elements affecting the durability of the fuel cell. Sulfides are severe catalyst poisons, causing irreversible degradation of fuel cell performance even at part per trillion (ppt) levels. Both CO and CO<sub>2</sub> impurities in the hydrogen fuel can cause fuel cell performance degradation, with CO being more severe. Formaldehyde, an intermediate product in the process of hydrogen production from natural gas or methanol, has a poisoning mechanism like CO, but is more harmful. Trace amounts of ammonia can decrease the mass transfer ability of the electrolyte membrane, leading to irreversible degradation of the battery performance. Halides also irreversibly affect the performance of hydrogen fuel cells. Inert impurities in hydrogen (such as He, Ar, N<sub>2</sub>) do not poison the fuel cell but dilute the hydrogen fuel, reducing the cell potential and leading to power loss.</p><p>To ensure the long-term stable operation of hydrogen fuel cells, various organizations have established quality standards for hydrogen used in FCVs. The International Organization for Standardization (ISO) and the Society of Automotive Engineers (SAE) in the United States have established specific standards for hydrogen used in PEMFCs, namely ISO 14687-20193 and SAE J2719-2015.4 China has also established GB/T 37244-20185 to regulate the quality of hydrogen products. These standards consistently specify limits for certain impurities in hydrogen, such as sulfides not exceeding 0.004 μmol/mol, formaldehyde not exceeding 0.01 μmol/mol, and total halides not exceeding 0.05 μmol/mol. The GB/T 44243-20246 method details the determination of sulfide, formaldehyde, and organic halides in hydrogen for FCVs, gives reference instrument configurations, and also presents performance results.</p><p>In accordance with those standards, this study has established a comprehensive analytical method for multiple key trace impurities in hydrogen for FCVs. An analytical platform has been designed for seven sulfides, formaldehyde, and eight organic halides. Sulfides are detected using a GC/SCD, while formaldehyde and organic halides are detected using a GC/MSD. The detection limits of all compounds in this study fully met the requirements for hydrogen quality control described in ISO 14687-2019, SAE J2719-2015, and GB/T 37244-2018 methods.</p><h4><strong>3.&nbsp;Thermo Fisher Scientific: Gas chromatography consumables ordering guide</strong></h4><ul><li>Guide</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/paper/28640"><strong>Full PDF for download</strong></a></li></ul><p>Proven consumables for optimum system performance.</p><h5><strong>Select the right GC consumable for your GC system</strong></h5><p>Optimize your gas chromatography (GC) system’s performance by selecting the proper GC consumables. Reference the compatibility and recommended use when ordering your consumables for the following systems:</p><ul><li>Thermo Scientific™ TRACE™ 1300 and TRACE™ 1600 Series Gas Chromatographs</li><li>Thermo Scientific™ AI/AS 1310 and AI/AS 1610 Liquid Autosamplers</li><li>Thermo Scientific™ TriPlus™ RSH and TriPlus™ RSH SMART Autosamplers</li><li>Thermo Scientific™ TriPlus™ 500 Headspace Autosampler</li></ul><h5><strong>Contents</strong></h5><ul><li>GC syringes and SPME arrows and fibers<ul><li>AI/AS 1310 and AI/AS 1610 liquid autosamplers</li><li>TriPlus RSH and TriPlus RSH SMART autosamplers</li></ul></li><li>Injection ports<ul><li>iConnect Split/Splitless (SSL) injector module</li><li>iConnect Programmable Temperature Vaporizer (PTV) injector module</li></ul></li><li>Mass spectrometer transfer line connections</li><li>Gas management</li><li>GC columns</li><li>GC column connectors</li><li>Sample handling</li></ul>

News from LabRulezGCMS Library - Week 4, 2025

<p><strong>In 2025, the 16th workshop will be hosted in person in Liege, Belgium. The workshop will be shared between key speaker presentations, flash presentations, poster presentations, and focus group discussions on the challenges and the futures of the field. The workshop is dedicated to all multidimensional techniques.</strong></p><h3><strong>Program</strong></h3><p>The Guidebook contains the program and all other pertinent conference information.</p><ul><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/article/4750"><strong>Final Program (On-line)</strong></a></li><li><a target="_blank" rel="noopener noreferrer" href="https://www.multidimensionalchromatography.com/uploads/5/8/9/1/58913545/_final_16mdcw_guidebook.pdf"><strong>Final Guidebook (PDF)</strong></a></li><li><a target="_blank" rel="noopener noreferrer" href="https://www.multidimensionalchromatography.com/uploads/5/8/9/1/58913545/_global_abstract.pdf"><strong>Abstract Book (PDF)</strong></a></li></ul><p><strong>We hope to see you there!</strong></p><h3><strong>Focus Groups 2025</strong></h3><h5><strong>Guided Discussion 1:​ Transition to green chemistry, challenges and opportunities for analytical revolution</strong></h5><ul><li><strong>Moderators: </strong>Melissa Dunkle (Dow Benelux), Pierre Giusti (TOTAL Energies), Jef Focant (Université de Liège)</li></ul><p>Over the last five years, the political actions to minimize climate change have deeply modified the landscape of chemical and energy industries. These ambitious targets are currently driving the research and development effort to greener solutions for material, chemical, and energy production. &nbsp;<br>During this discussion group, we will discuss with key actors of the field to see the challenges and opportunities for analytical technology in this green revolution. &nbsp;</p><ul><li>What is the biggest impact of the green revolution on your work? &nbsp;</li><li>How have these changes impacted your work as an analytical scientist? &nbsp;</li><li>What are the biggest challenges you aim to tackle in the next 3 years? &nbsp;</li><li>How has your knowledge on non-renewable matrices helped you to address these challenges? &nbsp;</li><li>What are the opportunities for separation sciences in tackling those challenges? &nbsp;</li><li>Any success stories you can share with the audience? &nbsp;</li></ul><h5><strong>Guided Discussion 2: Teaching GC×GC to students, post-docs, and staff</strong></h5><ul><li><strong>Moderators:</strong> Chris Freye, Colleen Ray, and Michelle Corbally (Los Alamos National Laboratory)</li></ul><p>Teaching GC×GC to people in different stages of their careers, especially with diverse analytical chemistry backgrounds, often requires a different approach. Those who learn GC×GC as part of their graduate school experience have multiple years to master the technique whereas people who are trained on the job (post-docs and staff) have significantly less time to attain the same level of proficiency. This discussion will focus on instructional approaches and difficulties in training people with various backgrounds on GC×GC. Special attention will be given to common difficulties encountered regardless of career level.</p><blockquote><h4><strong>OLD SPONSORS 2025</strong></h4><ul><li><p class="cke-user_style-important"><a target="_blank" rel="noopener noreferrer" href="https://www.leco.com/"><strong>LECO</strong></a></p></li><li><p class="cke-user_style-important"><a target="_blank" rel="noopener noreferrer" href="https://www.jeolbenelux.com/"><strong>JEOL</strong></a></p></li></ul><p><img style="aspect-ratio:1283/384;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/MDCW_MDCW_2025_Gold_Sponsors_97685a5688.jpg" alt="MDCW: MDCW 2025 Gold Sponsors." width="1283" height="384"></p></blockquote><h3><strong>Short Course - 2025</strong></h3><p>The 2025 Short Course registration is <strong><u>now closed</u></strong>. Thank you for your interest.</p><h4><strong>A Beginner’s Guide to Multidimensional Chromatography</strong></h4><ul><li><strong>Instructors:</strong> <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/articles?search=Pierre-Hugues+Stefanuto"><strong>Pierre-Hugues Stefanuto</strong></a>, <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/articles?search=Katelynn+Perrault+Uptmor"><strong>Katelynn Perrault Uptmor</strong></a>, <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/articles?search=Dwight+Stoll"><strong>Dwight Stoll</strong></a>, <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/articles?search=Petr+Vozka"><strong>Petr Vozka</strong></a></li></ul><h5><strong>Course Description</strong></h5><p>So...you want to do multidimensional chromatography? If you are getting started in the field using either liquid or gas chromatography, you’re in the right place. This course will cover a brief history and introduction to both multidimensional gas chromatography and multidimensional liquid chromatography. Discussion will also include basic system components and data handling strategies to apply after acquiring your data. A hands-on portion of the course will also include familiarization with common system components and consumables for both GC and LC, as well as the opportunity to use a commercial GC×GC instrument.</p><h5><strong>Target Participants</strong></h5><p>This course is intended to be an initial touchpoint for those who are looking to explore multidimensional chromatography as a new option/capability, or who might be using it for the first time. The course is intended for new users to obtain a background on the techniques as a primer to the workshop. &nbsp;Advanced topics will not be discussed.</p><h5><strong>Course Logistics</strong></h5><ul><li>Morning Session (8:30 AM – 12:30 PM): Pentahotel Liège, Bd de la Sauvenière 100, 4000 Liège</li><li>Afternoon Session (2:00 PM – 5:00 PM): University of Liège Sart Tilman Campus, Quartier Agora, Allée du Six Août 11, 4000 Liège</li></ul><p>Lunch and coffee will be provided. Transportation to/from the university for the afternoon session will be organized for the group. &nbsp;</p><h5><strong>Cost</strong></h5><p>A $50 fee is required to reserve a spot in the course. 20 seats are available. An expression of interest form will be available to indicate interest in a seat within the course. On November 1st, participants will be informed about seat availability and the payment process will be communicated.</p><blockquote><h4><strong>SILVER SPONSORS SPONSORS 2025</strong></h4><ul><li><p class="cke-user_style-important"><strong>SpectralWorks</strong></p></li><li><p class="cke-user_style-important"><strong>GC Image</strong></p></li><li><p class="cke-user_style-important"><strong>SepSolve Analytical</strong></p></li><li><p class="cke-user_style-important"><strong>TRAJAN</strong></p></li><li><p class="cke-user_style-important"><strong>Exxon Mobil</strong></p></li><li><p class="cke-user_style-important"><strong>GL Sciences</strong></p></li><li><p class="cke-user_style-important"><strong>RIC Group</strong></p></li><li><p class="cke-user_style-important"><strong>Inter Science</strong></p></li><li><p class="cke-user_style-important"><strong>TotalEnergies</strong></p></li><li><p class="cke-user_style-important"><strong>SRA Instruments analytical solution</strong></p></li></ul><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/MDCW_SILVER_SPONSORS_SPONSORS_16th_Multidimensional_Chromatography_Workshop_MDCW_63e742d8ce.jpg" alt="MDCW: SILVER SPONSORS SPONSORS - 16th Multidimensional Chromatography Workshop (MDCW)" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_MDCW_SILVER_SPONSORS_SPONSORS_16th_Multidimensional_Chromatography_Workshop_MDCW_63e742d8ce.jpg 245w," sizes="100vw" width="1388" height="764"></p></blockquote><h5><strong>Part I (1 hr) – History, Terminology, Fundamental Concepts</strong></h5><ul><li>Outline (Total Time ~ 4 hrs)</li></ul><ol><li><strong>Brief history of the development of multidimensional separations</strong></li><li><strong>Terminology</strong></li><li><strong>Fundamental Concepts</strong><ol><li>In what ways are multidimensional separations useful for analytical chemistry / measurement science?</li><li>First and second separations should be orthogonal / complementary</li><li>Fast second dimension separations are important to avoid undersampling</li><li>Structured chromatograms can provide chemical insight and facilitate data interpretation</li><li>Highlights of an example data processing workflow – from raw data to actionable information &nbsp;</li></ol></li></ol><h5><strong>Part II (1.25 hr) Introduction to Multidimensional Gas Chromatography</strong></h5><ol><li><strong>Method basics</strong><ol><li>Column selection</li><li>Method parameters</li><li>Carrier gas choices</li><li>Detector considerations</li></ol></li><li><strong>Modulator selection with a focus on current market options</strong><ol><li>Thermal modulators</li><li>Flow modulators</li><li>Other commercial options</li></ol></li><li><strong>Method development made simple</strong></li><li><strong>Data preprocessing and initial handling</strong></li></ol><h5><strong>Part III (1.25 hr) Introduction to Multidimensional Liquid Chromatography</strong></h5><ol><li><strong>Modes of multidimensional separation commonly used with LC</strong><ol><li>Heartcut</li><li>Multiple heartcut / selective comprehensive</li><li>Fully comprehensive</li></ol></li><li><strong>Interfaces used for multidimensional LC (i.e., the hardware that does the transfer from first to second dimension)</strong></li><li><strong>Common use cases of multidimensional LC illustrated using examples from industry and academic research</strong><ol><li>Evaluating peak purity</li><li>Unknown identification via multidimensional and MS or NMR detection</li><li>Multi-stage separation with analyte transformation between stages</li><li>Multi-attribute methods</li><li>Making complete analysis of moderately complex samples attainable in a reasonable analysis time</li><li>Digging deeper – comprehensive separations for comprehensive analysis</li></ol></li><li><strong>Introduction to method development strategies</strong></li></ol><h5><strong>Part IV (15 min) Wrap-up and Q&amp;A</strong></h5><ul><li>Travel to University of Liege (30 min)</li><li>Lunch (45 min)</li><li>Part V (3 hours) &nbsp;</li></ul><p>Participants will have the opportunity to familiarize with a variety of GC and LC components used for multidimensional systems including:</p><ul><li>LC: Interface, valves, columns, acquisition software&nbsp;<br>GC: Detector components, inlet components, columns, cutting tools, column connectors, source components</li></ul><p>Participants will have the opportunity to inject basic samples on a LECO Peg 4D and LECO Peg BT 4D CF system, and to interact with 2D LC software setup.</p><blockquote><h4><strong>SHORT COURSE SPONSORS 2025</strong></h4><ul><li><p class="cke-user_style-important"><strong>Acesss</strong></p></li><li><p class="cke-user_style-important"><strong>Certech</strong></p></li></ul><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/MDCW_MDCW_2025_Short_Course_Sponsors_17c5136804.jpg" alt="MDCW 2025: Short Course Sponsors." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_MDCW_MDCW_2025_Short_Course_Sponsors_17c5136804.jpg 245w," sizes="100vw" width="1314" height="406"></p><h4><strong>ARDS SPONSOR 2025</strong></h4><ul><li><p class="cke-user_style-important"><strong>SCSC</strong></p></li></ul><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/MDCW_MDCW_2025_Award_Sponsor_4db6e66b12.jpg" alt="MDCW 2025: Award Sponsor." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_MDCW_MDCW_2025_Award_Sponsor_4db6e66b12.jpg 245w," sizes="100vw" width="1243" height="485"></p><h4><strong>MEDIA SPONSORS 2025</strong></h4><ul><li><p class="cke-user_style-important"><strong>LCGC International</strong></p></li><li><p class="cke-user_style-important"><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/"><strong>LabRulezGCMS</strong></a></p></li><li><p class="cke-user_style-important"><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/"><strong>LabRulezLCMS</strong></a></p></li></ul><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/MDCW_MEDIA_SPONSORS_16th_Multidimensional_Chromatography_Workshop_MDCW_a28c91bcc9.jpg" alt="MDCW: MEDIA SPONSORS - 16th Multidimensional Chromatography Workshop (MDCW)" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_MDCW_MEDIA_SPONSORS_16th_Multidimensional_Chromatography_Workshop_MDCW_a28c91bcc9.jpg 245w," sizes="100vw" width="1001" height="277"></p></blockquote>

16th MDCW Focus Groups and Short Course 2025

<p><strong>Agilent’s OpenLab Software portfolio is a very useful approach for integrating the analytical workflow in mass spec analyses. It can easily be employed with NIST 2023 Search and associated libraries for unknown identifications.</strong></p><ul><li><strong>Some tips on using NIST MS Search for unknown identifications</strong></li><li><strong>Search with Agilent GC MSD/OpenLab CDS transferred to NIST MS Search</strong></li><li><strong>Information supplied from Agilent (Emily Adams, Product Support Engineer)</strong></li></ul><h5><strong>Topics Discussed</strong></h5><ol><li>Sending spectra for search from OpenLab to external NIST MS Search Program</li><li>Processing OpenLab Files in Agilent MassHunter</li><li>Export files in netCDF (AIA) format for processing with AMDIS, Wiley KnowItAll, etc.</li><li>Data file locations in OpenLab file directories</li><li>Searching using NIST dll with results returned for internal display in OpenLab</li><li>Library format supported by OpenLab and interconversion of library formats with NIST Lib2NIST utility program</li><li>Adding an entry to existing user library or creating first entry in a new user library</li><li>Initial Settings for NIST Search V3.0 in EI and MSMS (tandem) modes</li><li>Extensive user help found on “Agilent OpenLab Help &amp; Learning” website</li></ol><h4><strong>1) Can you send spectra to NIST’s MS Search program?</strong></h4><p>Yes! The simplest way is to right-click on the spectrum in OpenLab CDS and select Send spectrum to NIST MS Search program. (Note that this option is greyed out until NIST’s MS Search package is installed on the same PC as OpenLab CDS.)</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/James_Little_Can_you_send_spectra_to_NIST_s_MS_Search_program_e1be8d0169.jpg" alt="James Little: Can you send spectra to NIST’s MS Search program" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_James_Little_Can_you_send_spectra_to_NIST_s_MS_Search_program_e1be8d0169.jpg 245w," sizes="100vw" width="1909" height="497"></p><h4><strong>1) This will open NIST MS Search and load the spectrum you sent.</strong></h4><p>Note: When you click “Send spectrum to NIST MS program”. The MSP text file is generated and saved to a temporary folder (C:Usrs\&lt;CurrentUser&gt;\AppData\ Local\Temp\SPECTRA.MSP), should you need to access it</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/James_Little_This_will_open_NIST_MS_Search_and_load_the_spectrum_you_sent_bf27ee181b.jpg" alt="James Little: This will open NIST MS Search and load the spectrum you sent" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_James_Little_This_will_open_NIST_MS_Search_and_load_the_spectrum_you_sent_bf27ee181b.jpg 245w," sizes="100vw" width="1920" height="1152"></p><h4><strong>2) Can you process the OpenLab mass spec file in MassHunter?</strong></h4><p>Yes, you can convert OpenLab CDS data to MassHunter format. You can then analyze the converted data in MassHunter Quant, Qual, and Unknowns Analysis. You cannot open it in MSD ChemStation Data Analysis. There is a conversion tool you can access starting in MassHunter Quant 11.1.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/James_Little_Can_you_process_the_Open_Lab_mass_spec_file_in_Mass_Hunter_687cc49263.jpg" alt="James Little: Can you process the OpenLab mass spec file in MassHunter" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_James_Little_Can_you_process_the_Open_Lab_mass_spec_file_in_Mass_Hunter_687cc49263.jpg 245w," sizes="100vw" width="1352" height="790"></p><h4><strong>3) Can you convert OpenLab to netCDF (AIA) files?</strong></h4><p>Yes. The AIA export functionality in Post Processing Plugins allows the export in NetCDF format. For example, if you wanted to use NIST’s AMDIS program or Wiley KnowItAll, this is how you can export your data.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/James_Little_Can_you_convert_Open_Lab_to_net_CDF_AIA_files_5f44626879.jpg" alt="James Little: Can you convert OpenLab to netCDF (AIA) files" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_James_Little_Can_you_convert_Open_Lab_to_net_CDF_AIA_files_5f44626879.jpg 245w," sizes="100vw" width="1289" height="495"></p><h4><strong>4) Data File Locations in OpenLab</strong></h4><ul><li>CDS is organized in result sets – files are grouped together based on the sequence they are run with into folders called &lt;MyResultName&gt;.rslt (or &lt;MyResultName&gt;.sirslt for single injections). This *.rslt or *.sirslt folder contains all the data and processing information needed to reconstruct the analysis (acquisition method, processing method, raw data, results, etc.)</li><li>Raw data is stored in *.dx files. Results are stored in *.rx files. Each injection will have one *.dx and one *.rx file.</li><li>The MS data is stored in the same format that MassHunter uses – namely for GCMS single quads there are two binary files which contain the raw data - *.MSPeak.bin and *.MSScan.bin.</li></ul><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/James_Little_Data_File_Locations_in_Open_Lab_c42ec63450.jpg" alt="James Little: Data File Locations in OpenLab" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_James_Little_Data_File_Locations_in_Open_Lab_c42ec63450.jpg 245w," sizes="100vw" width="784" height="326"></p><h4><strong>5) Can library searches be performed with NIST dll and then returned to OpenLab for Display?</strong></h4><p>Yes, see page 29 in the following <a target="_blank" rel="noopener noreferrer" href="https://www.agilent.com/cs/library/usermanuals/public/CDS_Configure_MS_Libraries.pdf"><strong>link</strong></a> to Agilent documentation</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/James_Little_Can_library_searches_be_performed_with_NIST_dll_and_then_returned_to_Open_Lab_for_Display_b95a109ac2.jpg" alt="James Little: Can library searches be performed with NIST dll and then returned to OpenLab for Display" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_James_Little_Can_library_searches_be_performed_with_NIST_dll_and_then_returned_to_Open_Lab_for_Display_b95a109ac2.jpg 223w," sizes="100vw" width="1191" height="834"></p><h4><strong>6) What library formats are used with OpenLab?</strong></h4><p>OpenLab CDS can only use libraries in NIST format – so for users with existing .L (PBM) libraries, we direct them to convert using NIST’s Lib2NIST utility. mslibrary.xml libraries can also be converted, if you first send them to JCAMP format, then use Lib2NIST.</p><p>Information can also be found in section 5 of the following manual, <a target="_blank" rel="noopener noreferrer" href="https://www.agilent.com/cs/library/usermanuals/public/CDS_Configure_MS_Libraries.pdf"><strong>here is the link</strong></a></p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/James_Little_What_library_formats_are_used_with_Open_Lab_5c8a459932.jpg" alt="James Little: What library formats are used with OpenLab" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_James_Little_What_library_formats_are_used_with_Open_Lab_5c8a459932.jpg 245w," sizes="100vw" width="1148" height="671"></p><h4><strong>7) How do I add to or create a user library?</strong></h4><ol><li>All libraries used in OpenLab are in NIST format</li><li>Thus, to add a library entry or to create the first entry in a new user library, first send the spectrum to NIST MS Search from OpenLab by using the “Send spectrum to NIST MS program”</li><li>Then the Librarian Tab is selected at bottom of the NIST MS Search Program</li><li>The remaining details are found in my videos with associated handouts on my web page</li><li>EI MS libraries, <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/article/4542"><strong>Effective Use of EI Mass Spectral Databases in Unknown Identifications - Part V: Creating and Sharing User EI and MS/MS Libraries</strong></a></li><li>MSMS libraries, <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/article/1367"><strong>LC/MS Unknown Identifications Using MSMS Libraries Part VII: Using and Creating Other MSMS Libraries</strong></a></li></ol><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/James_Little_How_do_I_add_to_or_create_a_user_library_f7c981e18a.jpg" alt="James Little: How do I add to or create a user library" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_James_Little_How_do_I_add_to_or_create_a_user_library_f7c981e18a.jpg 245w," sizes="100vw" width="874" height="186"></p><h4><strong>8) Initial Settings for NIST Search V3.0 in EI and MSMS (tandem) Modes</strong></h4><ul><li>There are many settings to setup when first using NIST MS Search</li><li>After setup, user saves as a configuration which makes easy to restore if changed during processing</li><li>EI Quick Start Guide for Settings <a target="_blank" rel="noopener noreferrer" href="https://littlemsandsailing.com/wp-content/uploads/2024/12/Library_Settings_EI.pdf"><strong>Link</strong></a></li><li>MSMS (tandem) Quick Start Guide for Settings <a target="_blank" rel="noopener noreferrer" href="https://littlemsandsailing.com/wp-content/uploads/2024/11/My-Tips-plus-NIST-Quick-Start-Guide.pdf"><strong>Link</strong></a></li></ul><h4><strong>9) Agilent OpenLab Help &amp; Learning</strong></h4><ul><li>Great resource for a large group of topics</li><li><a target="_blank" rel="noopener noreferrer" href="https://openlab.help.agilent.com/">https://openlab.help.agilent.com/</a></li><li>After choosing language, e.g., one can find information on library search</li><li><a target="_blank" rel="noopener noreferrer" href="https://openlab.help.agilent.com/en/index.htm#t=mergedProjects%2FDataAnalysis%2FUseMSlibrarysearch.htm">https://openlab.help.agilent.com/</a></li><li>Easily search for useful topics, e.g., look for information on AIA netCDF file export as shown below on right side of screen</li></ul><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/James_Little_Agilent_Open_Lab_Help_and_Learning_4f3dece387.jpg" alt="James Little: Agilent OpenLab Help &amp; Learning" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_James_Little_Agilent_Open_Lab_Help_and_Learning_4f3dece387.jpg 243w," sizes="100vw" width="1143" height="732"></p>

Using NIST MS Search with Agilent OpenLab Software for Unknown Identifications

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