<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><span><strong>With deep sorrow, we announce that on January 19, 2025, after a&nbsp;long and severe illness, one of the most prominent figures of Masaryk University, internationally recognized expert on the implementation of global conventions protecting human health from the effects of persistent organic pollutants, Professor Ivan Holoubek, passed away at the age of nearly 74. Ivan Holoubek dedicated his scientific career to the issue of chemical pollution of the environment and related risks. He actively engaged in science for more than fifty years and regularly commented in the media on the impact of chemicals on the environment and humans. Until his last moments, he was involved in expert activities and collaborated with international and national institutions and industry.</strong></span></p><div><div><p><span>Professor Holoubek was one of the founders of the RECETOX Centre, which represented 40 years of his life and work. Thanks to his long-term efforts, it became a&nbsp;top-notch, modern facility of world-class standards. He never forgot to mention his 'great teachers' who helped guide his life path and showed him how to follow it. He drew his knowledge and experience from them with great respect and never missed an opportunity to pay them tribute. Professor Holoubek's&nbsp;motto was that it is not worth setting small goals, and he supported everyone who was not afraid of such big goals. He had a&nbsp;strong will to address the problems of chemical pollution not 'just' from a&nbsp;scientific perspective but to actively contribute to their solution through his collaboration with industry, government, and international institutions in the preparation and implementation of international conventions.</span></p><p><span>He was involved in the European Monitoring and Evaluation Programme (EMEP) and, at the ČHMÚ observatory in Košetice, established a long-term monitoring program for persistent substances in the air in 1988, the only one in Central Europe. With unflagging energy, he collaborated on UN programs related to environmental and human health protection and strived to fulfill international agreements in more than 25 countries worldwide. He founded and initially led the National Centre for Persistent Organic Pollutants, today's National Centre for Toxic Compounds, which connects scientists and policymakers in the Czech Republic's government, facilitating mutual communication and knowledge sharing. At the end of his career, he expanded his activities to the Global Change Research Institute of the Czech Academy of Sciences, where he led a research group. His involvement was a tremendous professional and personal help to the emerging new institute. Ivan contributed his expertise and humanity to the implementation of greenhouse gas, mercury, and aerosol measurements into European and global monitoring networks. The renown of Professor Holoubek, an internationally recognized expert, brought thousands of foreign participants to Masaryk University and Brno for conferences, workshops, and summer schools. The International Summer School of Environmental Sciences, which he founded in 2005, has been held annually since then and significantly contributes to the visibility of Masaryk University worldwide.</span></p><p><i><span>"Ivan was a&nbsp;man with a&nbsp;big heart and loved the people around him. He feared nothing and faced great challenges with a&nbsp;smile. Just as he was proud of his teachers, he boasted about his students. He supported every new initiative and opened doors for all of us whenever he could. Thank you, Ivan."</span></i></p><p style="text-align:right;"><span>Prof. RNDr. Jana Klánová, Ph.D.</span></p><p><i><span>"The news of Ivan's&nbsp;passing deeply affected me. My lifelong teacher, role model, and dear friend has left us. I&nbsp;could never have done what I&nbsp;do now, nor would I&nbsp;be who I&nbsp;am, if I&nbsp;had not met him. And there are many of us who feel this way. I&nbsp;will greatly miss his humanity, willingness to listen, and generosity. Whenever I&nbsp;was down, he supported me and helped selflessly. We will never forget."</span></i></p><p style="text-align:right;"><span>Prof. RNDr. Ladislav Dušek, Ph.D.</span></p><p><span>"</span><i><span>A&nbsp;great bard and erudite scientist has left us. Conversations with him were always full of comfort, smiles, and optimism. Ivan's&nbsp;help in the early days of our institute, where he took over the leadership of the greenhouse gas monitoring department, was very much needed. I&nbsp;cannot forget our shared dinners, where Ivan showcased his culinary skills, and these opulent feasts were accompanied by long discussions on professional topics and life. And Ivan truly knew how to live life. His departure pains me; I&nbsp;have lost a&nbsp;friend. Ivan, you will be missed!</span></i><span>"</span></p><p style="text-align:right;"><span>Prof. RNDr. Ing. Michal V. Marek, DrSc., dr. h. c.</span></p><p><span>"</span><i><span>This sad news will certainly cross the borders of our state and continent. Professor Holoubek was an tireless mentor and guide to many experts in science and ministries not only in our country and Slovakia but also in many countries of Eastern Europe, the Caucasus, the Balkans, as well as in Africa, the Middle East, and the island states of Asia and the Pacific. He helped set up meaningful legislation, cooperation between industry and government, and tirelessly trained how to determine the extent of environmental and air pollution with toxic substances and what measures to take to eliminate pollution. It was always a&nbsp;great honor for me to build on his work.</span></i><span>"</span></p><p style="text-align:right;"><span>Ing. Kateřina Šebková, Ph.D., M.A.</span></p><p><span>"</span><i><span>Ivan Holoubek was an unmistakable Renaissance personality with undoubtedly strong opinions and inexhaustible life energy. I&nbsp;am grateful for all the opportunities and immense freedom he generously gave me and all his other students and followers.</span></i><span>"</span></p><p style="text-align:right;"><span>Prof. RNDr. Luděk Bláha, Ph.D.</span></p><div><i><span>"The first time I&nbsp;met Ivan was at a&nbsp;workshop in 1998. I&nbsp;learned from him about all the changes and developments that were ongoing at RECETOX and in the Czech Republic 25 years ago. Ivan then invited me to the first RECETOX summer school in 2005 and this is how I&nbsp;got to know Brno, the institute and many new friends and colleagues. In all the following years, the summer school was always a&nbsp;welcome and pleasant opportunity to come back and spend time with Ivan. I&nbsp;will always remember Ivan's&nbsp;energetic lectures about Persistent Organic Pollutants and that it is not enough that is done to combat this huge pollution problem and his never-ending effort to mitigate POPs pollution in many parts of the world. On a&nbsp;personal level, Ivan played an important role in my life because he was one of the key people who helped me to join RECETOX as a&nbsp;member of faculty. It is with gratitude and sadness that I&nbsp;say good-bye to Ivan Holoubek."</span></i></div><p style="text-align:right;"><span>&nbsp;Prof. Martin Scheringer, Dr. sc. nat.</span></p><blockquote><h3><span><strong>Biographical Profile</strong></span></h3><p><span>Prof. RNDr. Ivan Holoubek, CSc.</span></p><p><span>* April 11, 1951&nbsp;</span></p><p><span>† January 19, 2025</span></p><p><span>Professor Holoubek was born on April 11, 1951, in Brno. In 1975, he graduated in Organic Chemistry from the Faculty of Science at Masaryk University. He defended his CSc. degree in Ecology at Charles University, where he habilitated in Environmental Sciences in 1990. He obtained the title of professor in 1998 in the field of Chemistry and Environmental Protection Technology at the Faculty of Chemistry, Brno University of Technology. He worked at the Department of Environmental Protection and Creation (today's&nbsp;RECETOX) since its establishment and led it for 23 years (1990−2013). In his teaching activities, he focused on the issue of chemical pollution of the environment, associated risks and impacts, and environmental protection technologies. His research was mainly devoted to the fate of persistent organic pollutants and the analysis of ecological risks associated with their presence in the environment. His work in transferring scientific results into legislation is particularly significant. He collaborated long-term with the United Nations Environment Programme (UNEP), the United Nations Industrial Development Organization (UNIDO), and the United Nations Development Programme (UNDP) to support the implementation of international conventions (especially the Stockholm Convention on Persistent Organic Pollutants) and participated in their implementation in 25 countries. He served on expert panels, participated in 40 UN missions and dozens of projects, and significantly contributed to the development of international monitoring networks. He also built professional networks at the national level and initiated the establishment of the National Centre for Persistent Organic Pollutants as a&nbsp;supportive bridge between science and the Czech Republic's&nbsp;state administration. In 1993, he transformed an initially loose group of experts into a&nbsp;private company, TOCOEN, supporting environmentally focused projects. TOCOEN then collaborated long-term with the Department (later RECETOX Centre) on the implementation of research and educational activities, especially those with an application focus.</span></p></blockquote><h3><span><strong>Farewell Ceremony</strong></span></h3><p><span>The farewell ceremony for Professor Holoubek will take place on <strong>January 24, 2025, at 3:30 PM at the Jihlavská Crematorium in Brno</strong>.</span></p></div></div>

Long-time director of the RECETOX Centre and Professor Emeritus Ivan Holoubek has passed away

<p><strong>In the week from January 27, 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: Sample ID and Material Analysis by Handheld FTIR</strong></h5><div><div><ul><li><div>Tu, 28.1.2025 11:00 CET</div></li><li><div><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4645">Registration</a></div></li></ul></div><p>Learn how the Agilent 4300 can deliver an actionable result at site or in production in less than 30 seconds.</p></div><h5><strong>2.&nbsp;Separation Science/Markes International: Real-World Implementation of Dual Canister and Tube Analysis of Hazardous Air Pollutants Using TD–GC–MS</strong></h5><div><div><ul><li><div>Tu, 28.1.2025 11:00 CET</div></li><li><div><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4642">Registration</a></div></li></ul></div><p>In this webinar, join environmental chemistry experts as they share Biochemie Lab’s journey in integrating both canister and tube sampling.</p></div><h5><strong>3.&nbsp;Mettler-Toledo: Routine Testing of Balances and Scales</strong></h5><div><div><ul><li><div>Tu, 28.1.2025 14:30 CET</div></li><li><div><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4657">Registration</a></div></li></ul></div><p>This webinar will give you a good understanding of why balance and scale testing is crucial for the accuracy of your weighing results in laboratory and production environments.</p></div><h5><strong>4.&nbsp;Technology Networks/Agilent Technologies: From Residues to Regulations: The Evolution of Pesticide Analysis With GC-MS</strong></h5><div><div><ul><li><div>We, 29.1.2025 17:00 CET</div></li><li><div><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4689">Registration</a></div></li></ul></div><p>This live panel discussion will explore key challenges faced by the industry, technological innovations driving change and emerging trends that are shaping the future of pesticide analysis.</p></div><h5><strong>5.&nbsp;US HUPO: Don’t Just Trust the Algorithm: Why You Need To Look at Your Spectra</strong></h5><div><div><ul><li><div>We, 29.1.2025 18:00 CET</div></li><li><div><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4679">Registration</a></div></li></ul></div><p>Join us for a lesson in how to look at your spectra from Sue Weintraub. Using examples from her research, Sue will highlight the importance of looking at mass spectra and teach you how to get started.</p></div>

Webinars LabRulezGCMS Week 5/2025

<p><strong>In the week from February 3, 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: Peak Perfection: A Guide to GC troubleshooting</strong></h5><div><div><ul><li><div>Tu, 4.2.2025 17:00 CET</div></li><li><div><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4514">Registration</a></div></li></ul></div><p>We will discuss some of the most common chromatographic issues that you experience with Gas Chromatography and take a logical approach to finding the root cause and correcting the problem.</p></div><h5><strong>2. GERSTEL: Determination of mineral oil residues HPLC-GC analysis of MOSH &amp; MOAH</strong></h5><div><div><ul><li><div>We, 5.2.2025 10:00 CET</div></li><li><div><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4639">Registration</a></div></li></ul></div><p>Experience the LC-GC-FID analysis for MOSH/MOAH in our informative webinar! We will introduce you to the key features of the GERSTEL LC-GC-FID system and show you how it simplifies your daily work.</p></div><h5><strong>3. DataApex: Clarity 10 Webinar</strong></h5><div><div><ul><li><div>Th, 6.2.2025 09:00 CET</div></li><li><div><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4696">Registration</a></div></li></ul></div><p>Discover the new Dual Chromatogram Mode for dual tower samplers, enhanced User Account settings, updated control modules, Extensions' improvements, and more.</p></div><h5><strong>4. Anton Paar: Data Integrity - the Anton Paar way</strong></h5><div><div><ul><li><div>Th, 6.2.2025 10:00 CET</div></li><li><div><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4551">Registration</a></div></li></ul></div><p>Data integrity has now been extended from the device to the AP Connect Pharma edition. This software allows you to store, verify, and validate your data easily in your own SQL database.</p></div><h5><strong>5. Technology Networks: Toward More Sustainable Labs: The Impact of Gas Supply</strong></h5><div><div><ul><li><div>Th, 6.2.2025 15:00 CET</div></li><li><div><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4690">Registration</a></div></li></ul></div><p>This webinar will discuss the improvements you could make to your lab’s sustainability goals with the introduction of on-site gas generation.</p></div><h5><strong>6. Agilent Technologies: Eliminate errors with automation and stress-free sample tracking</strong></h5><div><div><ul><li><div>Th, 6.2.2025 17:00 CET</div></li><li><div><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/webinar/4571">Registration</a></div></li></ul></div><p>Join us to hear about a new technology, linking samples and software for unprecedented control, to give you confidence in your laboratory workflow.</p></div>

Webinars LabRulezGCMS Week 6/2025

<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 <strong>want to do multidimensional chromatography</strong>? If you are getting started in the field using either <strong>liquid or gas chromatography</strong>, you’re in the right place.</p><p>This course will cover a brief <strong>history and introduction</strong> to both multidimensional gas chromatography and multidimensional liquid chromatography.</p><p>Discussion will also include basic <strong>system components</strong> and <strong>data handling strategies</strong> to apply after acquiring your data.&nbsp;</p><p><strong>A hands-on portion</strong> 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 <strong>commercial GC×GC instrument</strong>.</p><figure class="image"><img style="aspect-ratio:2016/1163;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/MDCW_16th_MDCW_2025_Short_Course_Day_0_Instructors_Pierre_Hugues_Stefanuto_Katelynn_Perrault_Uptmor_Petr_Vozka_Dwight_Stoll_c7823e807e.jpg" alt="MDCW: 16th MDCW 2025 - Short Course (Day 0) Instructors - Pierre-Hugues Stefanuto, Katelynn Perrault Uptmor, Petr Vozka, Dwight Stoll" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_MDCW_16th_MDCW_2025_Short_Course_Day_0_Instructors_Pierre_Hugues_Stefanuto_Katelynn_Perrault_Uptmor_Petr_Vozka_Dwight_Stoll_c7823e807e.jpg 245w," sizes="100vw" width="2016" height="1163"></figure><h5><strong>Target Participants</strong></h5><p>This course is intended to be an initial touchpoint for those who are looking <strong>to explore multidimensional chromatography</strong> 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><blockquote><h4><strong>SHORT COURSE SPONSORS 2025</strong></h4><ul><li><strong>Acesss</strong></li><li><strong>Certech</strong></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></blockquote><h3><strong>Agenda</strong></h3><h4><strong>Part I – History, Terminology, Fundamental Concepts</strong></h4><ul><li>Brief history of the development of multidimensional separations</li><li>Terminology</li><li>Fundamental Concepts</li></ul><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/MDCW_16th_MDCW_2025_Short_Course_Day_0_2_39321d7512.jpg" alt="MDCW: 16th MDCW 2025 - Short Course (Day 0)" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_MDCW_16th_MDCW_2025_Short_Course_Day_0_2_39321d7512.jpg 245w," sizes="100vw" width="2016" height="963"></p><h4><strong>Part II – Introduction to Multidimensional Gas Chromatography</strong></h4><ul><li>Method basics (column selection, method parameters, carrier gas choices, detector considerations)</li><li>Modulator selection (thermal, flow, others)</li><li>Method development made simple</li><li>Data preprocessing and initial handling</li></ul><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/MDCW_16th_MDCW_2025_Short_Course_Day_0_1_17b90a9c53.jpg" alt="MDCW: 16th MDCW 2025 - Short Course (Day 0)" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_MDCW_16th_MDCW_2025_Short_Course_Day_0_1_17b90a9c53.jpg 117w," sizes="100vw" width="1512" height="2016"></p><h4><strong>Part III – Introduction to Multidimensional Liquid Chromatography</strong></h4><ul><li>Modes of multidimensional separation commonly used with LC (heartcut, multiple<br>heartcut/selective comprehensive, fully comprehensive)</li><li>Interfaces used for multidimensional LC</li><li>Common use cases of multidimensional LC ( industry and academic research examples)</li><li>Introduction to method development strategies</li></ul><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/MDCW_16th_MDCW_2025_Short_Course_Day_0_Part_IV_Laboratory_Session_5c0228ff66.jpg" alt="MDCW: 16th MDCW 2025 - Short Course (Day 0) Part IV – Laboratory Session" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_MDCW_16th_MDCW_2025_Short_Course_Day_0_Part_IV_Laboratory_Session_5c0228ff66.jpg 245w," sizes="100vw" width="2016" height="1040"></p><h4><strong>Part IV – Laboratory Session</strong></h4><p>Participants will be put in small groups and rotate to different stations to familiarize with a variety of<br>GC and LC components used for multidimensional systems including:</p><ul><li>Rotation 1: 2D LC – Interfaces, valves, columns, acquisition software</li><li>Rotation 2: GC×GC – Tuning, sequence setup, acquisition</li><li>Rotation 3: GC×GC – Hardware and consumables</li><li>Rotation 4: GC×GC – Data processing examples</li></ul><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/MDCW_16th_MDCW_2025_Short_Course_Day_0_Rotation_1_2_D_LC_Interfaces_valves_columns_acquisition_software_bb39a29c27.jpg" alt="MDCW: 16th MDCW 2025 - Short Course (Day 0) Rotation 1 2D LC – Interfaces, valves, columns, acquisition software" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_MDCW_16th_MDCW_2025_Short_Course_Day_0_Rotation_1_2_D_LC_Interfaces_valves_columns_acquisition_software_bb39a29c27.jpg 188w," sizes="100vw" width="1512" height="1257"></p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/MDCW_16th_MDCW_2025_Short_Course_Day_0_Rotation_2_GC_GC_Tuning_sequence_setup_acquisition_7e06c1acba.jpg" alt="MDCW: 16th MDCW 2025 - Short Course (Day 0) Rotation 2 - GC×GC – Tuning, sequence setup, acquisition" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_MDCW_16th_MDCW_2025_Short_Course_Day_0_Rotation_2_GC_GC_Tuning_sequence_setup_acquisition_7e06c1acba.jpg 245w," sizes="100vw" width="2284" height="1153"></p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/MDCW_16th_MDCW_2025_Short_Course_Day_0_Rotation_3_GC_GC_Hardware_and_consumables_6b0ec5e8ea.jpg" alt="MDCW: 16th MDCW 2025 - Short Course (Day 0) Rotation 3 GC×GC – Hardware and consumables" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_MDCW_16th_MDCW_2025_Short_Course_Day_0_Rotation_3_GC_GC_Hardware_and_consumables_6b0ec5e8ea.jpg 245w," sizes="100vw" width="2016" height="889"></p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/MDCW_16th_MDCW_2025_Short_Course_Day_0_Rotation_4_GC_GC_Data_processing_examples_e06f63f4d9.jpg" alt="MDCW: 16th MDCW 2025 - Short Course (Day 0) Rotation 4 - GC×GC – Data processing examples" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_MDCW_16th_MDCW_2025_Short_Course_Day_0_Rotation_4_GC_GC_Data_processing_examples_e06f63f4d9.jpg 164w," sizes="100vw" width="1512" height="1445"></p>

16th MDCW 2025 - Short Course (Day 0)

<h3><strong>Program MONDAY February 3, 2025</strong></h3><ul><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><h5>8:00 - 8:30 AM Registration</h5><h5>8:30 - 9:00 AM - <strong>Introducing Supercritical Fluid Chromatography in the Community of Multidimensional Chromatography</strong></h5><ul><li>Karine Faure (Institut of Analytical Sciences, CNRS Universite Lyon, France)</li></ul><p>In recent years, multidimensional liquid chromatography has received increasing attention due to the desire to better resolve non-volatile compounds in complex samples. The selection of chromatographic modes in each dimension is of paramount importance to ensure the orthogonality of the overall 2D separation.</p><p>To overcome the limitations encountered in the analysis of non-ionisable molecules, the use of supercritical fluid chromatography (SFC) combined with polar stationary phases is considered as a potential dimension of interest. This contribution reports on the advantages of comprehensive RPLC×SFC separation for the characterisation of valuable bio-wastes (wood lignin, spent ground coffee) and the incorporation of renewable materials into industrial products. Recent advances in modulation interfaces for on-line coupling of LC and SFC are described.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/MDCW_Karine_Faure_Introducing_Supercritical_Fluid_Chromatography_5ffe948e36.jpg" alt="MDCW: Karine Faure - Introducing Supercritical Fluid Chromatography in the Community of Multidimensional Chromatography" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_MDCW_Karine_Faure_Introducing_Supercritical_Fluid_Chromatography_5ffe948e36.jpg 245w," sizes="100vw" width="2284" height="1453"></p><h5>9:00 - 9:30 AM - <strong>GC×GC-MS - Fragrance Allergens - The Olympic Gold Standard</strong></h5><ul><li>Thomas Dutriez (Givaudan International, Product Safety Science Laboratories CoE, Vernier, Switzerland)</li></ul><p>On July 26, 2023, the European Commission (EC) published amendment 2023/1545<sup>1 </sup>to Annex III of the Cosmetic Products Regulation, significantly expanding the number of fragrance allergens from 24 to 57 organic compounds for which presence should be indicated on the product’s label when above the established thresholds for leave-on and rinse off products (0.001 and 0.01%). The labelling of cosmetic products placed on the EU market will therefore be impacted over a period of 3 to 5 years.</p><p>While the percentage of consumers developing allergic contact dermatitis remains low, the extended list of 57 fragrance allergens corresponds to typical perfume notes commonly found in fragrance raw materials (more than 99% of natural ingredients contain at least one allergen).</p><p>Accurate determination of fragrance allergens levels is a crucial activity for the fragrance industry to comply with legislation and to provide robust data to customers, together with perfumers during the creation step. However, this remains an analytical challenge regarding the quantification of a wide range of different chemical structures (i), across a large concentration range from ppm to high percentage levels (ii), and in complex natural substances potentially containing more than 10’000 different molecules (iii).</p><p>The fragrance industry has developed technical recommendations<sup>2,3</sup> to address this target quantitation analysis: GC-MS technology, two different stationary phases, SIM/Scan acquisition and a decision tree for data processing. Although the classical GC-MS approach, involving two different devices, can provide sufficient data confidence for simple raw materials, it becomes a daunting task when dealing with natural substances owing to multiple co-elutions with matrix peaks. For instance, for a complex essential oil, up to 16 GC-MS runs may be required to cover the full concentration range of allergens. Advanced MS technologies, such as MS-MS or HR-MS, have been recently proposed but cannot differentiate molecules having the same elemental formula or MS fragments, like terpenes or terpenoids.</p><p>Comprehensive two-dimensional gas chromatography (GC×GC-TOFMS) is the technology of choice to fully overcome co-elution issues in natural samples. Dedicated GC×GC conditions have been developed through a patented method<sup>4</sup> that helps select the best optimal parameters to maximize the separation between targets and the separation capacity. As a result, a unique normal hybrid configuration (Mid-polar × Polar) has proven to separate all fragrance allergens, even the discrete isomers, in a single run while providing a very high observed peak capacity of 5000. The developed methodology, based on GC×GC-MS for content level up to 3% and calibrated FID data for higher percentages, provides excellent performance: no compromise in separation, very high data confidence for unambiguous identification and quantification, a maximum of three data sets for complex substances and a streamlined semi-automated data process.</p><p>With more than 10,000 analyses and a daily use over the past 10 years, this state-of-the-art method is at the heart of a monitoring program for regulated substances, in new or existing ingredients, and for customer questions.</p><p>GC×GC-TOFMS has become the gold standard for quantifying fragrance allergens due to its unsurpassed performance and user-friendly technology.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/MDCW_Thomas_Dutriez_GC_GC_MS_Fragrance_Allergens_The_Olympic_Gold_Standard_18974f5da5.jpg" alt="MDCW: Thomas Dutriez - GC×GC-MS - Fragrance Allergens - The Olympic Gold Standard" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_MDCW_Thomas_Dutriez_GC_GC_MS_Fragrance_Allergens_The_Olympic_Gold_Standard_18974f5da5.jpg 245w," sizes="100vw" width="2284" height="1392"></p><h5>9:30 - 9:50 AM - <strong>Development of a multiple heart-cut SFC-SFC setup</strong></h5><ul><li>Clément De Saint Jores</li></ul><h5>9:50 - 10:10 AM - <strong>Toward unrivaled chromatographic resolving power in proteomics: Design and development of comprehensive spatial three-dimensional liquid-phase separation technology</strong></h5><ul><li>Sebastiaan Eeltink</li></ul><h5>10:10 - 10:40 AM Coffee Break and <strong>poster session</strong></h5><figure class="image"><img style="aspect-ratio:1512/2016;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/MDCW_Coffee_Break_and_Poster_session_2_cb767d8c78.jpg" alt="MDCW: Coffee Break and Poster session" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_MDCW_Coffee_Break_and_Poster_session_2_cb767d8c78.jpg 117w," sizes="100vw" width="1512" height="2016"></figure><h5>10:40 - 11:00 AM - <strong>Enhanced chiral screening of complex samples via aqueous achiral × chiral comprehensive liquid chromatography</strong></h5><ul><li>Frederic lynen&nbsp;</li></ul><h5>11:00 - 11:20 AM - <strong>Application of 2D-LC to the analysis of chiral and other isomeric molecules in biosciences</strong></h5><ul><li>Michael Laemmerhofer</li></ul><blockquote><h4><strong>GOLD SPONSORS 2025</strong></h4><ul><li><a target="_blank" rel="noopener noreferrer" href="https://www.leco.com/"><strong>LECO</strong></a></li><li><a target="_blank" rel="noopener noreferrer" href="https://www.jeolbenelux.com/"><strong>JEOL</strong></a></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><h5>11:20 - 11:40 AM - <strong>One-step-microwave-assisted extraction and derivatization followed by comprehensive two-dimensional chromatography coupled with flame ionization detector to analyze fatty acid methyl esters (FAMEs) in complex food matrices.</strong></h5><ul><li>Donatella Ferrara</li></ul><h5>11:40 - 12:00 AM - <strong>Profiling phenolic compounds in shea by comprehensive two-dimensional liquid chromatography hyphenated to ion mobility spectrometry and high-resolution mass spectrometry</strong></h5><ul><li>Nikoline J. Nielsen&nbsp;</li></ul><h5>12:00 - 12:20 PM - <strong>Investigating the impact of packaging on oat volatiles using GC×GC–TOF MS</strong></h5><ul><li>Steve Smith (SepSolve Analytical, United Kingdom)</li></ul><p>Investigating the migration of volatiles from food packaging is essential for ensuring the safety, quality, and sensory integrity of food products.. Packaging materials can release volatiles that may migrate into the food over time, significantly affecting the sensory characteristics of food, altering its taste, aroma, and overall consumer appeal. Understanding the extent and mechanisms of this migration is vital not only for meeting stringent food safety regulations but also for developing packaging solutions that minimise these interactions.</p><p>However, the study of volatiles in complex food matrices requires advanced analytical techniques due to the low concentrations and diverse nature of the compounds. Traditional methods, such as SPME–GC–MS, often lack the sensitivity and resolution needed to fully characterise the volatile composition.</p><p>Here, we employ headspace sorptive extraction and GC×GC-TOF MS to investigate the volatile profiles of oats. The high-capacity probes enable efficient extraction and pre-concentration of a wide range of trace-level volatiles, while GC×GC-TOF MS provides exceptional separation and identification capabilities. This powerful combination allows for a detailed investigation of the volatile profile of foods and the potential impact of packaging materials on these profiles.</p><p>We apply this approach to analyse volatiles from six brands of packaged oats. Using sophisticated chemometrics workflows, we identify key differentiators among the packaging materials—cardboard, paper, and plastic—and analyse the volatiles emitted from these sources to confirm and understand migration patterns.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/MDCW_Steve_Smith_Investigating_the_impact_of_packaging_on_oat_volatiles_using_GC_GC_TOF_MS_f9c95070e0.jpg" alt="MDCW: Steve Smith - Investigating the impact of packaging on oat volatiles using GC×GC–TOF MS" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_MDCW_Steve_Smith_Investigating_the_impact_of_packaging_on_oat_volatiles_using_GC_GC_TOF_MS_f9c95070e0.jpg 233w," sizes="100vw" width="2284" height="1532"></p><h5>12:20 - 12:40 PM - <strong>Non-targeted analysis of PFAS using two dimensional gas chromatography</strong></h5><ul><li>Christopher Freye&nbsp;</li></ul><h5>12:40 - 1:30 PM Lunch</h5><h5>1:30 - 1:40 PM - <strong>The LabRulez portals – a unique source of information not only in the field of GC×GC and 2DLC</strong></h5><ul><li>Ivo Novotný</li></ul><h5>1:40 - 1:50 PM - <strong>Coupling of VAC-HS-SPME and GC×GC-QMS for simultaneous 5-HMF quantification and volatile profiling in honey</strong></h5><ul><li>Damien Eggermont</li></ul><h5>1:50 - 2:00 PM - <strong>MOSH&amp;MOAH in food ingredients and additives, and the advantages of using LC/GC×GC(-FID/TOFMS) for their analysis</strong></h5><ul><li>Aleksandra Gorska</li></ul><p>Mineral oil saturated hydrocarbons (MOSH) and mineral oil aromatic hydrocarbons (MOAH) are contaminants of increasing concern for the food industry due to their widespread occurrence and uncertain toxicity. The ISO 20122:2024 is currently the only official method for their analysis, and it has only been validated on several vegetable oils. The workflow consists of extensive sample preparation followed by LC-GC-FID analysis. However, many challenges remain with this analysis. Accurate quantification is often difficult, particularly when biogenic substances coelute with MOSH or MOAH unresolved complex mixtures (UCMs). In these cases, chromatogram integration is largely based on the operator's interpretation.</p><p>Switching to LC-GC×GC-FID has proven to be a useful approach to reduce the uncertainty associated with interpretation. The second GC dimension helps differentiate biogenic compounds from MOSH and MOAH. Adding mass spectrometry (MS) detection further enhances the ability to distinguish coeluting substances. These advantages make LC-GC×GC-FID/TOFMS particularly useful for investigating MOSH/MOAH contamination in new matrices, where the present interferences are not yet well understood.</p><p>This presentation will illustrate the advantages of LC-GC×GC-FID/TOFMS for analysing MOSH/MOAH in food ingredients and additives, for which limited data is available. Additionally, it will show how the LC step preceding GC analysis, which initially serves to separate MOSH from MOAH and retain more polar compounds, can also help reduce or eliminate certain interferences.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/MDCW_Aleksandra_Gorska_MOSH_and_MOAH_in_food_ingredients_and_additives_and_the_advantages_of_using_LC_GC_GC_FID_TOFMS_for_their_analysis_b9bca1249f.jpg" alt="MDCW: Aleksandra Gorska - MOSH&amp;MOAH in food ingredients and additives, and the advantages of using LC/GC×GC(-FID/TOFMS) for their analysis" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_MDCW_Aleksandra_Gorska_MOSH_and_MOAH_in_food_ingredients_and_additives_and_the_advantages_of_using_LC_GC_GC_FID_TOFMS_for_their_analysis_b9bca1249f.jpg 245w," sizes="100vw" width="1612" height="951"></p><h5>2:00 - 2:10 PM - <strong>Automation and challenges in one-and-dimensional liquid chromatography method development: what is optimal?</strong></h5><ul><li>Tijmen S. Bos&nbsp;</li></ul><h5>2:10 - 2:20 PM - <strong>Forensic olfactronics and human scent signatures created from GC×GC-MS data</strong></h5><ul><li>Stepan Urban&nbsp;</li></ul><h5>2:20 - 2:30 PM - <strong>Development and testing of a non-contact scent collection device on real human scent</strong></h5><ul><li>Oleksii Kaminskyi</li></ul><h5>2:30 - 2:40 PM - <strong>Towards a better understanding of the body volatolome: focus on endogenous parameters influencing body volatolome composition</strong></h5><ul><li>Elsa Boudard</li></ul><h5>2:40 - 2:50 PM - <strong>Method optimization of fingermark residue using comprehensive two-dimensional gas chromatography</strong></h5><ul><li>Emma Macturk (William &amp; Mary, Williamsburg, USA)</li></ul><p>Optimization is a crucial step in method development of routine analytical techniques. Fingermark residue, consisting of sweat and oil from sebaceous glands, is a complex biological mixture with fatty acids, fatty alcohols, and steroid hormones. Fingermarks have been analyzed using techniques such as liquid chromatography, capillary electrophoresis, and gas chromatography (GC) all coupled to mass spectrometry. There has been little research however in full, nontargeted characterization of fingermark residue using advanced chromatographic methods such as comprehensive two-dimensional gas chromatography (GC×GC-TOFMS). The goal of this study was to optimize a method for the nontargeted analysis of fingermark residue using GC×GC-TOFMS.</p><p>A starting method based on a one-dimensional GC and GC×GC comparison was used to analyze residue samples. Full method optimization included testing five parameters (modulation period, hot pulse time, hold time at oven start, hold time at oven end, and oven ramp rate) with three options each and one parameter (secondary oven offset) with two options. Parameter options were compared to each other as a group and the best option chosen for the optimized method. The optimized method was evaluated as a whole with all optimized parameters. Fingermark deposition, regeneration, and sample preparation were optimized with different extraction processes with the goal of quantitation of analytes. Method optimization using GC×GC fully resolved hidden peaks such as the steroid hormone allopregnane. A fully optimized method will be used in future studies to differentiate between endogenous fingermark compounds and exogenous contamination compounds from the environment.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/MDCW_Emma_Macturk_Method_optimization_of_fingermark_residue_using_comprehensive_two_dimensional_gas_chromatography_25a6b92c16.jpg" alt="MDCW: Emma Macturk - Method optimization of fingermark residue using comprehensive two-dimensional gas chromatography" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_MDCW_Emma_Macturk_Method_optimization_of_fingermark_residue_using_comprehensive_two_dimensional_gas_chromatography_25a6b92c16.jpg 245w," sizes="100vw" width="1612" height="1006"></p><h5>2:50 - 3:00 PM - <strong>Sex and person identity recognition from GC×GC analysis of scent samples</strong></h5><ul><li>Jan Hlavsa</li></ul><h5>3:00 - 3:10 PM - <strong>The impact of the menstrual cycle on skin volatile profiles</strong></h5><ul><li>Marion Risse</li></ul><h5>3:10 - 4:30 PM Coffee Break and <strong>Poster session</strong></h5><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/MDCW_Coffee_Break_and_Poster_session_91aa1b84c3.jpg" alt="MDCW: Coffee Break and Poster session" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_MDCW_Coffee_Break_and_Poster_session_91aa1b84c3.jpg 181w," sizes="100vw" width="1512" height="1307"></p><h5>4:30 - 5:30 PM <strong>Guided Discussion: Transition to green chemistry, challenges and opportunities for analytical revolution</strong></h5><h5>7:00 PM <strong>Conference dinner at the Liège University Aquarium-Muséum</strong></h5><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/MDCW_16th_Multidimensional_Chromatography_Workshop_MDCW_45f4f47a21.jpg" alt="MDCW: 16th Multidimensional Chromatography Workshop (MDCW)" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_MDCW_16th_Multidimensional_Chromatography_Workshop_MDCW_45f4f47a21.jpg 117w," sizes="100vw" width="1512" height="2016"></p>

16th MDCW 2025 (Day 1)

<p><strong>Tailored for laboratories seeking precision, efficiency, and scalability, Chrom SST is the ultimate tool for streamlining data processing and generating AI-ready insights.</strong></p><h5><strong>Key Features:</strong></h5><ul><li>Automated Data Processing and Analysis</li><li>Customizable and Re-usable Methods</li><li>Easy-to-interpret Pass/Fail Results</li><li>Compatible with Various Chromatography Systems</li><li>Supports Diverse Output Formats</li></ul><h3><strong>Why Choose Chrom SST?</strong></h3><p>Chrom SST transforms laboratory operations by <strong>centralizing data management </strong>and consolidating results from multiple instruments into a unified repository for seamless dashboarding and performance monitoring. It <strong>enables 24/7 operations</strong> and <strong>scheduled tests - </strong>eliminating the need for human intervention and minimizing instrument downtime. Designed for scalability, Chrom SST ensures <strong>consistent performance</strong> across growing workloads, diverse instruments, and expanding teams.</p><p>By adopting Chrom SST, laboratories can <strong>enhance efficiency and productivity</strong> while leveraging <strong>predictive insights</strong> to optimize instrument uptime and maintain uninterrupted operations.</p><p>Learn more about <a target="_blank" rel="noopener noreferrer" href="https://mestrelab.com/main-product/chrom-sst?utm_source=adv&amp;utm_medium=labrulez&amp;utm_campaign=feb&amp;utm_term=chrom%20sst"><strong>Chrom SST</strong></a> and <a target="_blank" rel="noopener noreferrer" href="https://www2.mestrelab.com/l/271522/2025-01-31/3thx58"><strong>request a demo</strong></a> to see how it can revolutionize your lab operations.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Introducing_Chrom_SST_Automated_and_Accurate_Instrument_Performance_Insights_af0c39857d.jpg" alt="Mestrelab: Introducing Chrom SST Automated and Accurate Instrument Performance Insights" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Mestrelab_Introducing_Chrom_SST_Automated_and_Accurate_Instrument_Performance_Insights_af0c39857d.jpg 245w," sizes="100vw" width="1920" height="1080"></p>

Introducing Chrom SST: Automated and Accurate Instrument Performance Insights

<p><strong>Our Library never stops expanding. What are the most recent contributions to LabRulezGCMS Library in the week of 3rd February 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. Analysis of Essential Oils Using Comprehensive Two-Dimensional Gas Chromatography (GC × GC) and High-Resolution Mass Spectrometer</strong></h4><ul><li>Application note</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/an_essential_oil_analysis_gcxgc_5994_8029en_agilent_7f4357b3cd.pdf"><strong>Full PDF for download</strong></a></li></ul><p>The analysis of complex samples such as essential oils can benefit substantially from comprehensive two-dimensional gas chromatography (GC × GC), which provides a high degree of chromatographic separation due to the second dimension. Combining GC × GC with high-resolution accurate mass measurement increases the number of identifiable components and enhances confidence in the results.</p><p>The focus of this study was to establish a workflow for the analysis of essential oils using GC × GC with a reverse flow modulator (RFM) combined with a high-resolution quadrupole time-of-flight (GC/Q-TOF) mass spectrometer.</p><h5><strong>Experimental</strong></h5><p>The samples were separated on an <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=10&amp;search=8890"><strong>Agilent 8890 GC</strong></a> using a GC × GC configuration with an RFM and analyzed using a high-resolution accurate mass <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=10&amp;search=7250"><strong>Agilent 7250 GC/Q-TOF MS</strong></a> as well as an FID. A "normal" column set, combining a nonpolar primary column and a polar secondary column, was used. This set consisted of a 20 m × 0.1 mm, 0.1 μm Agilent DB-1ms column (100% dimethylpolysiloxane) and a 5 m × 0.25 mm, 0.15 μm Agilent DB-17ms column (equivalent to (50%-phenyl)-methylpolysiloxane).</p><p>To decrease flow to the MS, and to add an FID to the configuration as a second detector, the column flow must be split at the end of the secondary column by connecting it to a splitter. Two splitter types, purged and unpurged, have been explored to highlight the benefits and limitations of each configuration. In the case of a purged splitter, the column flow mixes with the makeup flow before splitting between the two detectors. In contrast, an unpurged splitter does not use makeup flow when splitting the column effluent between the two restrictors connected to the two detectors. A second FID (monitor, or vent) channel was added for method optimization and troubleshooting.</p><h5><strong>Conclusion</strong></h5><p>In this application note, a method for the analysis of essential oils using several comprehensive GC × GC configurations with a reverse flow modulator (RFM) and a high-resolution Agilent 7250 GC/Q-TOF system was developed. Method optimization was performed using a diesel sample. Essential oil components, separated by GC × GC, were reliably identified using the Unknowns Analysis tool. Agilent Mass Profiler Professional (MPP) software successfully determined the differences in chemical composition between the essential oils.</p><h4><strong>2.&nbsp;Utilizing hydrogen carrier gas for sensitive analysis of pesticides in food using gas chromatography mass spectrometry</strong></h4><ul><li>Poster / ASMS</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/po_142_utilizing_hydrogen_pesticides_food_gc_ms_po142_asms2024_en_7ed0951b93.pdf"><strong>Full PDF for download</strong></a></li></ul><p><strong>Purpose:</strong> To demonstrate the performance of the <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=3&amp;search=HeSaver"><strong>Thermo Scientifc HeSaver-H2Safer kit </strong></a>for iConnect split-splitless (SSL) injection module for trace analysis of pesticides using H2 as a carrier gas as a safe and sustainable solution for laboratory operations.</p><p><strong>Methods: </strong>In this study, hydrogen was used as a carrier gas for <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?instrumentationItems=15&amp;mainauthorItems=3"><strong>GC-MS/MS analysis</strong></a> of trace levels of pesticides in food. The GC was fitted with a new hydrogen safer split/splitless injector, with chromatographic separation performed on a TG-5 SIL MS(30 m × 0.25 mm, 0.25 μm) capillary GC column. The chromatographic conditions applied ensured critical pair separation was achieved. The GC-MS/MS system was equipped with an advanced electron ionization (AEI) source to increase sensitivity for analyte detection. Quantification and assessment of critical regulatory requirements, such as linearity and sensitivity, were performed in a single software.</p><h5><strong>Conclusions</strong></h5><ul><li>The use of the HeSaver-H2Safer technology allows for a safe and compliant use of hydrogen as an alternative carrier gas in GC/GC-MS applications without the need to install a hydrogen sensor and removes any risk of unwanted reactions with the sample in the hot SSL injector.</li><li>When used with hydrogen, the limited carrier gas consumption offered by the HeSaver-H2Safer mode permits a very controlled system demand for hydrogen, making this solution ideal for laboratories working with hydrogen generators.</li><li>Migrating the GC-MS/MS method from helium to hydrogen requires an adaptation of method parameters to address (i.e., retention time shift and different fragmentation patterns).</li><li>97% of pesticides in baby food and 98% in honey showed a linear response in the concentration range 0.005–0.500 mg/kg and the relative standard deviation for N=5 repeats of each sample type at 0.01 mg/kg was equal or lower than 10% for 98% of the evaluated compounds.</li></ul><h4><strong>3.&nbsp;Analysis of VOC and SVOC Emissions from Automotive Interior Materials Using GCMS-QP2050 in Accordance with ISO 12219-11</strong></h4><ul><li>Application note</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/an_01_00845_en_9771953555.pdf"><strong>Full PDF for download</strong></a></li></ul><h5><strong>User Benefits</strong></h5><ul><li>The <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=1&amp;search=QP2050"><strong>GCMS-QP2050</strong></a> features a new interface that enables good peak shape and sensitivity even when analyzing compounds with high boiling points.</li><li>When used with the <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=1&amp;search=TD-30R"><strong>TD-30R</strong></a> thermal desorption system, it can analyze compounds in accordance with ISO 12219-11.</li><li>The TVOC Calculation Tool can calculate in a simple manner quantitative emissions (toluene and hexadecane equivalents) in accordance with ISO 12219-11.</li></ul><h5><strong>Introduction</strong></h5><p>In recent years, measures to reduce the use of organic compounds in automotive interiors have progressed, the ISO 12219-11 standard is being developed for the analysis of volatile organic compounds (VOCs) and semi-volatile organic compounds (SVOCs) that are emitted from automotive interior materials. The ISO 12219-11 analytical procedure involves filling a thermal desorption (TD) glass tube with a sample of materials, heating the tube using TD, and loading the VOCs (up to C25) and SVOCs (C14 to C32) that were emitted from the sample into a GC-MS system for analysis. Although this standardized procedure enables simple and quick analysis of VOC and SVOC emissions from these materials, contamination of the MS system caused by the simultaneous loading of compounds with high boiling points is a problem.</p><p>As shown in Fig. 1, the GCMS-QP2050 is equipped with a new contamination-resistant ion optical system that effectively minimizes contamination of the MS. Featuring a new interface (Fig. 2) that enables good peak shape and sensitivity even for compounds that are typically prone to adsorption, it is optimally suited to analyzing SVOCs, including those with high boiling points.</p><p>TD-30R and GCMS-QP2020 NX will be listed as examples for suitable test equipment on ISO 12219-11. This Application News describes analyzing VOC and SVOC emissions from the materials of vehicle interiors in compliance with ISO 12219-11 using the GCMS-QP2050 together with the NexisTM GC-2030 and the TD-30R thermal desorption system.</p><h5><strong>Conclusion</strong></h5><p>Using the new GCMS-QP2050, it was possible to consistently analyze SVOCs and other compounds with high boiling points. By combining this system with the TD-30R thermal desorption system and the TVOC Calculation Tool, even inexperienced users can rapidly analyze automotive interior materials and quantify emissions (i.e., calculate toluene and hexadecane equivalents) in compliance with ISO 12219-11.</p>

News from LabRulezGCMS Library - Week 6, 2025

16th MDCW 2025 (Day 2)

<h3><strong>Program WEDNESDAY February 5, 2025</strong></h3><ul><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><h5>8:00 - 8:30 AM Registration</h5><h5>8:30 - 8:50 AM - <strong>Multidimensional gas chromatography-mass spectrometry for the elucidation of indoor air quality improvements arising from planned interventions</strong></h5><ul><li>Patricia Forbes (University of Pretoria, Pretoria, South Africa)</li></ul><p>Indoor air quality has a direct impact on human health, and encompasses exposure from both domestic and occupational environments. Combustion is a known source of semi-volatile organic compounds, including polycyclic aromatic hydrocarbons (PAHs), many of which may negatively impact human health with particular reference to respiratory illness and disease. Governments and industries may therefore undertake interventions to reduce combustion emissions and their associated impacts. A robust analytical methodology is required to correctly assess any improvements in the resulting air quality. Multidimensional gas chromatography-mass spectrometry (GC×GC-MS) is an indispensable tool in this regard, as the enhanced separation which it provides enables correct peak identification and quantification.</p><p>The results of two studies are presented which aimed to improve air quality by the implementation of combustion-related interventions. The first involved an occupational setting, whereby biodiesel was tested as an alternative to diesel in fueling a heavy duty vehicle in a South African underground platinum mine. Sampling of gaseous emissions onto multichannel polydimethylsiloxane traps was conducted in this confined environment (akin to indoor air) followed by GC×GC-MS analysis, focusing on PAHs. In the second study, the impact on domestic air quality resulting from the replacement of coal/wood stoves with gas stoves was assessed in an informal settlement in South Africa, by similarly sampling and analyzing the gaseous combustion emissions pre- and post intervention in 25 households and at eight ambient locations. The importance of utilizing multidimensional chromatography for these applications will be discussed in the context of the assessment of air quality improvements.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/MDCW_Patricia_Forbes_Multidimensional_gas_chromatography_mass_spectrometry_for_the_elucidation_of_indoor_air_quality_improvements_arising_from_planned_interventions_d5b551e571.jpg" alt="MDCW: Patricia Forbes - Multidimensional gas chromatography-mass spectrometry for the elucidation of indoor air quality improvements arising from planned interventions" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_MDCW_Patricia_Forbes_Multidimensional_gas_chromatography_mass_spectrometry_for_the_elucidation_of_indoor_air_quality_improvements_arising_from_planned_interventions_d5b551e571.jpg 245w," sizes="100vw" width="2856" height="1721"></p><h5>8:50 - 9:10 AM - <strong>What’s in the dust? GC×GC-MS based non-target screening of house dust</strong></h5><ul><li>Andriy Rebryk</li></ul><h5><strong>9:10 - 9:20 AM - TD-GC-MS/O and TD-GC×GC-HRTOFMS for the characterization of odorous compounds in recycled materials</strong></h5><ul><li>Catherine Brasseur</li></ul><h5>9:30 - 9:50 AM - <strong>An aliquot push-pull interface for coupling the first and second dimension separations in two-dimensional liquid chromatography</strong></h5><ul><li>Dwight Stoll (Gustavus Adolphus College, Saint Peter, USA)</li></ul><p>Two-dimensional liquid chromatography (2D-LC) separations are increasing in popularity, both for the analysis of relatively simple, but hard-to-separate mixtures, and the analysis of highly complex mixtures such as those encountered in the analysis of biological samples. Despite advances in many aspects of the instrument hardware and software needed for routine use of 2D-LC, there are some aspects of the technology that have hardly changed since the first online 2D separations were demonstrated several decades ago. In this presentation we will describe a novel approach to interfacing the first and second dimensions of separation that addresses some of the shortcomings of existing technology. The approach – which we descriptively refer to as a “push-pull” interface – lets go of the conventional fixed loop feature of existing interfaces, and uses a precisely controlled, high pressure syringe to first “pull” in an aliquot of first dimension effluent that we desire to transfer to a second dimension for further separation. Then, it is “pushed” into the mobile phase stream of the second dimension and carried to the second dimension column. There are several advantages of this approach over existing ones, including software control of both the aliquot volume, and the rate at which the aliquot is fed into the second dimension mobile phase stream. In addition to an explanation of the modulation cycle, we will share results of preliminary work to illustrate the basic features of the interface/approach and show application examples that highlight the advantages of the push-pull interface over existing interfaces for 2D-LC.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/MDCW_Dwight_Stoll_An_aliquot_push_pull_interface_for_coupling_the_first_and_second_dimension_separations_in_two_dimensional_liquid_chromatography_8661d51930.jpg" alt="MDCW: Dwight Stoll - An aliquot push-pull interface for coupling the first and second dimension separations in two-dimensional liquid chromatography" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_MDCW_Dwight_Stoll_An_aliquot_push_pull_interface_for_coupling_the_first_and_second_dimension_separations_in_two_dimensional_liquid_chromatography_8661d51930.jpg 240w," sizes="100vw" width="2016" height="1309"></p><h5>9:50 - 10:10 AM - <strong>Development of a MULTI-2D LC×LC-ESI/TPI-DUAL SOURCE-QTOF-MS for the analysis of complex samples</strong></h5><ul><li>Oliver Schmitz&nbsp;</li></ul><h5>10:10 - 10:40 AM Coffee Break</h5><h5>10:40 - 11:00 AM - <strong>Characterization of chemical exposures from cannabis and vape devices using GC×GC-MS</strong></h5><ul><li>James Harynuk&nbsp;</li></ul><h5>11:00 - 11:20 AM - <strong>Quantification of heterocyclic aromatic compounds (nso-het) in unfractionated and fractionated fuel samples by comprehensive two-dimensional gas chromatography with time-of-flight mass spectrometry</strong></h5><ul><li>Pedro Victor Bomfim Bahia</li></ul><h5>11:20 - 11:40 AM - <strong>Polyaromatic hydrocarbon quantification in plastic pyrolysis oils</strong></h5><ul><li>Melissa Dunkle&nbsp;</li></ul><h5>12:20 - 12:40 PM - <strong>Sample preparation approaches coupled with GC×GC-MS for the characterization of new energy materials wastes</strong></h5><ul><li>Giulia Giacoppo</li></ul><h5>12:40 - 1:30 PM Lunch</h5><h5>1:30 - 1:40 PM<strong> - Pyrolysis and GC×GC-MS. a hot topic!</strong></h5><ul><li>Robert Cody (JEOL USA INC, PEABODY, MA, USA)</li></ul><p>Thermal desorption and pyrolysis (TD/PY) is a valuable sample introduction method for materials analysis with combined gas chromatography and mass spectrometry (GC-MS). Polymers can be identified by their characteristic pyrograms, and a database is available for the major pyrolysis products. However, pyrolysis produces much more complex mixtures than can be separated by one-dimensional gas chromatography alone!</p><p>Comprehensive two-dimensional gas chromatography combined with mass spectrometry (GC×GC-MS) is a useful approach to monitor pyrolysis reactions on a small scale and characterize the products of pilot-plant pyrolysis. High-resolution mass spectrometry and soft ionization methods (chemical ionization, photoionization, and field ionization) are essential tools for the identification of unknowns in these complex mixtures. To view things from a completely different perspective, soft ionization and pyrolysis with a deactivated fused silica column that provides _no_ GC separation shows high-molecular-weight pyrolysis products that are not detectable by GC-MS or GC×GC-MS.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/MDCW_Robert_Cody_Pyrolysis_and_GC_GC_MS_a_hot_topic_522ba8f036.jpg" alt="MDCW: Robert Cody - Pyrolysis and GC×GC-MS. a hot topic!" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_MDCW_Robert_Cody_Pyrolysis_and_GC_GC_MS_a_hot_topic_522ba8f036.jpg 234w," sizes="100vw" width="1999" height="1333"></p><h5>1:40 - 1:50 PM - <strong>Speciation of chlorine-contaning molecules in plastic pyrolysis oils&nbsp;</strong></h5><ul><li>Bruno da Costa Magalhaes</li></ul><h5>1:50 - 2:00 PM - <strong>Application of pearson correlation coefficient to two-dimensional gas chromatography high-resolution time-of-flight mass spectrometry as a comparison and discovery-based technique</strong></h5><ul><li>Michelle Corbally</li></ul><h5>2:00 - 2:10 PM<strong>&nbsp;- Ambient ultrafine particles: classification, chemical characterization, and quantification of ubiquitous pahs via DTD-GC×GC-TOFMS</strong></h5><ul><li>Nadine Gawlitta</li></ul><h5>2:10 - 2:30 PM<strong> SCSC Poster Awards</strong></h5><h5><strong>P-2: OVERCOMING THE MODULATION CHALLENGES IN TWO-DIMENSIONAL</strong><br><strong>LIQUID CHROMATOGRAPHY</strong></h5><ul><li>Rick van den Hurk<sup>1,2</sup> (<sup>1</sup>Analytical Chemistry group, van ’t Hoff Institute for Molecular Science (HIMS), Universiteit van Amsterdam, Amsterdam, Netherlands. <sup>2</sup>Centre for Analytical Sciences Amsterdam (CASA), Amsterdam, Netherlands.)</li></ul><p>To improve the applicability of two-dimensional liquid chromatography (2D-LC), much of the recent research aims to solve one of its biggest challenges: solvent incompatibility. Solvent incompatibility occurs when complementary separation modes are coupled whereby the solvent of the first dimension is a strong eluent in the second-dimension separation mode. Several modulation strategies have been developed to tackle this problem, including stationary-phase-assisted modulation (SPAM), active solvent modulation (ASM), and at-column dilution. These strategies aid in (partially) solving incompatibility for specific samples and selectivity combinations. However, they also further complicate the intricate method-development process for 2D-LC separations. During any 2D-LC method-development process, whether it be heart-cutting or comprehensive, the same question inevitably returns: Which modulation strategy should be used, if any?</p><p>Automated method-development workflows aim to answer such questions for the users. However, such automated workflows do not currently aid in selecting modulation strategies. To enable optimization algorithms to address this issue, we need to determine the exact nature of complications and the conditions under which they occur.</p><p>In this presentation, we present advancements in unifying existing theoretical and practical knowledge on modulation strategies with new findings to address challenges in the automated selection and design of modulation setups. We provide examples of common separation mechanism combinations for both small and large molecules, including reversed-phase liquid chromatography (RPLC), hydrophilic interaction chromatography, and organic size-exclusion chromatography paired with RPLC. Key parameters for consideration during the selection and design process are emphasized.</p><figure class="image"><img style="aspect-ratio:1713/2270;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/MDCW_SCSC_Poster_Awards_2025_e9dbb5ec23.jpg" alt="MDCW: SCSC Poster Awards 2025 (Rick van den Hurk)" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_MDCW_SCSC_Poster_Awards_2025_e9dbb5ec23.jpg 118w," sizes="100vw" width="1713" height="2270"></figure><h5><strong>P-25: BREATH SAMPLING AND PATIENT CONSIDERATIONS FOR CLINICAL IMPLEMENTATION: A COMPARATIVE STUDY</strong></h5><ul><li>Thibault Massenet (University of Liège, Liège, Belgium. 2PSL University, Paris, France. 3CHU, Liège, Belgium)</li></ul><p>This study presents a comprehensive comparison of three exhaled breath sampling methods: ReCIVA, Tedlar bags, and BioVoc. To rigorously evaluate these methods, we employed the Peppermint Initiative, a standardized protocol designed to induce a temporary alteration in the exhaled breath profile. This approach allowed us to track the washout curves of volatile organic compounds (VOCs) following the ingestion of peppermint oil. The collected samples were analyzed using two-dimensional gas chromatography (GC×GC) coupled with high- and medium-resolution mass spectrometry, ensuring detailed and robust analysis.</p><p>In addition to determining the most effective and reliable sampling technique for clinical use, this study also provides an overview of the commonly used methods, highlighting their strengths and weaknesses in a clinical context as the breathomics community moves towards standardizing collection procedures. This study is currently ongoing. 5 voluntary participants for each sampling method participated to the study. Samples were injected following strict QC protocols to ensure that variability was not instrument-related. Preliminary statistical analysis suggests that variability is induced by the sampling method, potentially linked to adsorption processes, although similar washout curves across all participants support the Peppermint Initiative as a reference for breath sampling assessments.</p><p>We also considered patient comfort and gathered feedback from hospital staff involved in sampling processes to ensure that the selected method is both analytically sound and clinically practical. The primary goal of this study is to deliver a detailed evaluation of these methods concerning their potential clinical application.</p><figure class="image"><img style="aspect-ratio:1713/1900;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/MDCW_SCSC_Poster_Awards_2025_2_70c4f2c2e1.jpg" alt="MDCW: SCSC Poster Awards 2025 (Thibault Massenet)" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_MDCW_SCSC_Poster_Awards_2025_2_70c4f2c2e1.jpg 141w," sizes="100vw" width="1713" height="1900"></figure><h5>2:30 - 2:50 PM<strong> Closing Remarks</strong></h5><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/MDCW_Closing_Remarks_Katelynn_Perrault_Uptmor_883b3ee61f.jpg" alt="MDCW: Closing Remarks (Katelynn Perrault Uptmor)" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_MDCW_Closing_Remarks_Katelynn_Perrault_Uptmor_883b3ee61f.jpg 209w," sizes="100vw" width="1600" height="1195"></p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/MDCW_16th_MDCW_2025_Day_3_Pierre_Hugues_Stefanuto_Dwight_Stoll_Petr_Vozka_Katelynn_Perrault_Uptmor_40d9fd72ed.jpg" alt="MDCW: 16th MDCW 2025 (Day 3) - Pierre-Hugues Stefanuto, Dwight Stoll, Petr Vozka, Katelynn Perrault Uptmor" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_MDCW_16th_MDCW_2025_Day_3_Pierre_Hugues_Stefanuto_Dwight_Stoll_Petr_Vozka_Katelynn_Perrault_Uptmor_40d9fd72ed.jpg 159w," sizes="100vw" width="1200" height="1182"></p>

16th MDCW 2025 (Day 3)

Article

Product

Events

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Application

Academy

Video

Poster

Scientists

Plastics

Environment

Food

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Presentation

Scientific article

Interview

Toxicology

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Science and research

Software

Covid-19

Career

Laboratories

Various

PFAS 

Zaměření

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Focus

RECETOX (Research Centre for Toxic Compounds in the Environment) is an independent department of the Faculty of Science of Masaryk University in Brno, which has been established in 1983. RECETOX is focused on the research and education in cross-cutting area of Environment and Health. It addresses interactions among chemicals, environment, and biological systems, including consequences at local, regional, and global levels.

RECETOX - Centrum pro výzkum toxických látek v prostředí

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The Multidimensional Chromatography Workshop

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16th MDCW 2025 (Day 3)

16th MDCW 2025 (Day 2)

Introducing Chrom SST: Automated and Accurate Instrument Performance Insights

News from LabRulezGCMS Library - Week 6, 2025

16th MDCW 2025 (Day 1)

16th MDCW 2025 - Short Course (Day 0)

Webinars LabRulezGCMS Week 6/2025

Long-time director of the RECETOX Centre and Professor Emeritus Ivan Holoubek has passed away

Webinars LabRulezGCMS Week 5/2025

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

Upcoming events

LECO Training Course Pegasus BT/BT4D BTX/BTX4D

Thermo Fisher Scientific Environmental & Food Safety Workshop Series 2026

LECO Separation Science Workshop

Webinars

How Do You Tackle Sample Prep for Diverse SVOCs?

Liner selection and injection techniques in GC

How to Perform Routine Quantification by FTIR: Tips & Tricks Workshop