GC×GC-TOFMS Analysis of Fecal Metabolome Stabilized Using an At-Home Stool Collection Device

17th MDCW 2026 (Day 1)

🎤 Presenter: James Harynuk (University of Alberta)💾 <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/O_6_Harynuk_f005bdafaf.pdf">PDF presentation</a><h3>Abstract</h3><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?instrumentationItems=3-2">GC×GC- MS</a> shines when doing non-target analysis, and is an incredibly important tool for studying human health, human exposures to exogenous compounds, and transformations of compounds released into the environment. The enhanced separation and expanded separation space permits us to deliver very pure peaks to the mass spectrometer, free from many coelutions and also free from bleed from the primary column. This pure peak then results in a much cleaner, high quality mass spectrum, regardless of the mass spectrometer used. If a high resolution mass spectrometer is used, we then know the exact mass (and thus elemental composition) of every ion in the spectrum.&nbsp;This is a truly important tool for studying these problems. The inspiration for this work lies in the problem of what to do with unknown unknowns – those compounds not in any library? We have been exploring new, simple ways to improve the consistency in our reporting of compounds in non-target analyses. Using a combination of a user library and relatively simple tools, we can ensure that we always recognize the same compounds across various samples and sample types, even if we do not know exactly what the compound is. This should improve the quality of downstream data analysis, and potentially help standardize some of the tools used in GC×GC-MS data processing.<h3>Video Transcription</h3>Today I want to talk about some of the ideas we’ve been exploring to improve our data quality. The theme is a bit unusual: down is the new up — in other words, simplifying some parts of the workflow can actually move us forward.My lab has been using two-dimensional GC–MS for quite a while across a wide range of applications. This technique is especially useful for complex samples such as petroleum, environmental samples, omics studies, foods, flavors, and similar matrices. In these kinds of samples, the questions are often straightforward but difficult to answer analytically: are there any harmful compounds present, any regulated compounds, or any compounds that indicate exposure or are otherwise important?GC×GC–MS is such a powerful tool for these challenges because it provides an expanded separation space. That gives us several major benefits. First, we obtain cleaner, purer peaks going into the mass spectrometer, which leads to higher-quality mass spectra than we would get from one-dimensional GC. That in turn improves compound identification. If you combine this with high-resolution MS, the possibilities become even stronger.We also benefit from better sensitivity, although that is not my main focus today. Another very important feature is that GC×GC produces interpretable retention patterns. With enough knowledge and experience, you can often look at the position of peaks relative to each other and immediately infer a lot about the sample. An experienced analyst can read a chromatogram almost like reading a newspaper.The challenge, however, is an old one. We may have hundreds or thousands of peaks per sample, and often hundreds or even thousands of samples in a project. We rarely have enough standards, and even if we did, analyzing them all would take far too much time. We therefore need a coherent, aligned peak table or feature list, and we need consistent peak identification across all samples.What I mean by consistency is simple: if compound X appears in one sample, it should always be labeled as compound X, and nothing else should be labeled that way. If compound X appears in another sample, it should receive the same name again. If it is absent from a sample, no unrelated compound should mistakenly get that label. That is what we need for meaningful downstream analysis.The question is: how do we achieve this quickly and reliably, without spending endless hours manually curating peak tables?The data I’m showing comes from two projects. One is an Arctic oil transport and environmental fate project, where we are looking at spilled oils and marine fuels as Arctic shipping increases. The second involves plant volatiles from peas, studying how water, nitrogen, and other conditions affect pea growth and the VOCs they produce.If we look at the basic workflow many people still use, it is something like this: run the samples, perform peak finding for each sample, run library searches, and then generate a peak table. But very quickly, problems appear. What do we do with peaks near the signal-to-noise cutoff? What about peaks with poor library matches? And how do we reconcile all the different peak tables across many samples?A lot of groups are developing custom solutions, and some of these are now appearing in commercial software. But one thing I wanted for my students — most of whom do not want to code — was a workflow that uses the tools already available in the software, without requiring special scripts from scratch.The workflow we’ve increasingly adopted relies on retention indices and the IGS peak identification grading system available in the LECO high-resolution workflow. The idea is simple: along with our samples, we run an n-alkane standard to calibrate the retention index method. That allows us to calculate experimental retention indices for all peaks. We can then filter library hits using retention index agreement, and further filter the results by retaining only peaks with good IGS scores, for example scores of 3 or better.This approach dramatically improves the quality of the peak table. In one pea sample, for example, a standard workflow gave us around 800 peaks, many of which had poor library matches or no useful retention index information. After applying retention index filtering and IGS scoring, that was reduced to 146 peaks that we could be reasonably confident about. The process is automated and straightforward.This also reveals one of the main issues in complex mixtures: isomers. For example, in a petroleum sample, several alkylbenzenes may all receive slightly different names across different samples, despite being the same underlying feature. This creates a major problem when trying to align peak tables. You may see the same compound identified as 1,2,3-trimethylbenzene in one sample, 1,2,4-trimethylbenzene in another, and something else in a third.The retention index plus IGS strategy already helps a lot, but it still struggles with some isomeric cases and does not solve everything. In particular, it doesn’t address what I call unknown knowns: peaks that we see repeatedly, expect to be present, but still cannot identify definitively.To deal with this, we began building a custom mass spectral library, including spectra of standards, local retention index values, and these unknown but recurring peaks. If a compound is well-behaved chromatographically, has a good signal-to-noise ratio, appears in multiple technical replicates or samples, and has a reproducible retention index, we add it to the library. Even if we do not know exactly what it is, we can still assign it a unique code and track it consistently.That is important. A peak does not need to have a final chemical identity to be useful. If it shows up every time, we can give it a placeholder name and ensure it is always recognized consistently. If it becomes important later, we can return to it and identify it properly.Once we started using our own custom library with locally measured retention indices, things improved significantly. We obtained more confident high-quality identifications, more peaks with reliable retention index data, and much smaller retention index errors. More importantly, it became very easy to identify the problem peaks — the few peaks that still needed correction because they were likely isomers or misassigned features.By inspecting retention index deviations, we could quickly spot where the software had assigned the wrong identity. Instead of manually reviewing everything, we could focus only on the handful of peaks that truly required attention. Correcting those few peaks made the retention index agreement even tighter.Another major advantage of the custom library is that it improves consistency across samples. Peaks that previously received random names or numeric codes from the general NIST search now receive the same identity in every sample, making alignment and downstream chemometric analysis far easier.So, the main message is this: build your own MS library, include retention index data collected on your own system, and search that first. That allows you to apply a much tighter retention index window and improves confidence in isomer assignments. Also, add your recurring unknown peaks — call them whatever you want, even “Bob” if necessary — so they can be recognized consistently across your dataset.Apply IGS filtering when possible. If you are not using the same high-resolution workflow, you can still implement similar logic in other software or with simple scripts. The result is better peak tables in less time, more reliable chemometric analysis, and much less manual data curation.And one final point: learning a bit of Excel automation or simple coding is extremely helpful. It can save a great deal of time when working through these data-heavy workflows.With that, I’d like to thank LECO for their support with instrumentation and software, our major funders, and the students in the lab working on the Arctic oil and plant volatile projects.<blockquote>This text has been automatically transcribed from a video presentation using AI technology. It may contain inaccuracies and is not guaranteed to be 100% correct.</blockquote>

Leveraging Local Libraries for Positively Parsimonious Peak Tables (James Harynuk, MDCW 2026)

We are pleased to announce the following awards that will be presented at RIVA 2026.<h4>MARCEL GOLAY AWARD</h4>The Marcel Golay award was instituted in honor of Marcel Jules Eduard Golay, the inventor of capillary columns.Dr. Golay, one of the pioneers of gas chromatography, introduced the theory of dispersion in open tubular columns (capillary columns) and demonstrated their efficacy at the second International Symposium on Gas Chromatography in 1958. Dr. Golay joined PerkinElmer in 1962 as a senior scientist, and invented the Golay infrared sensor, which at the time was the most sensitive infrared sensor available.Golay’s invention helped establish PerkinElmer as a major source of infrared technology. He also extended the theory of preparative columns and examined the properties of various chromatography sampling systems. The open tubular gas chromatography column is the most popular analytical gas chromatography column in use today. Dr. Golay worked as was a senior scientist at PerkinElmer up until his death in 1989. The Marcel Golay award is presented to a scientist in recognition of a lifetime of achievement in capillary chromatography.Carlo Bicchi is Full Professor at the Faculty of Pharmacy of the University of Turin since 1990. His research focuses on the development of advanced analytical technologies for the study of biologically active specialized metabolites in plant matrices, including essential oils, terpenoids, phenolic compounds, and alkaloids, as well as on aroma profiling and fingerprinting of major industrial food crops such as coffee, cocoa, hazelnuts, olive oil, and tea. His work encompasses all aspects of sample preparation, advanced chromatographic techniques, and chemometric methods for profiling and fingerprinting. Prof. Bicchi has actively promoted the development of analytical sciences through international collaboration, mentoring, and participation in scientific boards, conferences, and editorial activities.<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Carlo_Bicchi_a0672a9dbb.jpg" alt="ISCC &amp; GCxGC Symposium: Carlo Bicchi" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Carlo_Bicchi_a0672a9dbb.jpg 156w," sizes="100vw" width="285" height="285"><h4>GIORGIO NOTA AWARD</h4>The Giorgio Nota Award was instituted in honor of Giorgio Nota, who first introduced open tubular LC.The Giorgio Nota award is presented to a scientist in recognition of a lifetime of achievement in capillary liquid chromatography.The Giorgio Nota Award 2026 is sponsored by <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/companies/325">Waters</a>.Fernando Mauro Lanças is a full Professor at the Institute of Chemistry of the University of São Paulo at São Carlos, Brazil, where he &nbsp;founded and currently coordinates the Chromatography Laboratory. His commitment to promoting and disseminating the culture of chromatography in Latin America, as founder of the Latin American Congress of Chromatography (COLACRO), the Brazilian Symposium on Chromatography (SIMCRO), and the International Institute of Chromatography (IIC), has made it possible to build a lasting bridge between Latin America and the rest of the world, fostering scientific collaboration, advancing research excellence, and strengthening the global chromatographic community. His primary research interest is currently focused on the complete miniaturization and automation of sustainable sample preparation – chromatography – mass spectrometry techniques and the practical implementation of the Unified Chromatography concept.<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Fernando_Mauro_Lancas_e1e0ff9e6a.jpg" alt="ISCC &amp; GCxGC Symposium: Fernando Mauro Lanças" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Fernando_Mauro_Lancas_e1e0ff9e6a.jpg 156w," sizes="100vw" width="285" height="285"><h4>GC×GC LIFETIME ACHIEVEMENT AWARD</h4>The award honors an experienced GC×GC scientist who has made significant contributions to the field.The Scientific Achievement Award &nbsp;was instituted in 2011 and recognizes GC×GC scientists who have 15 or more years of continuous contributions in the field.The 2026 GC×GC Lifetime Achievement Award is sponsored by SepSolve Analytical, Markes International and LECO.Prof. James Harynuk is currently a Full Professor at the University of Alberta, Canada. His research focuses on developing advanced analytical tools to tackle challenges such as complex samples, faster analysis times, and lower detection limits. He specializes in multidimensional gas-phase separations, including GC×GC, heart-cut GC (GC-GC), and advanced data handling tools. Applications of his work span health research, metabolite profiling, forensic science, petrochemicals, and environmental science.<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Prof_James_Harynuk_c40ab9f6cc.jpg" alt="ISCC &amp; GCxGC Symposium: Prof. James Harynuk" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Prof_James_Harynuk_c40ab9f6cc.jpg 156w," sizes="100vw" width="285" height="285">Christopher Reddy is senior scientist at the Department of Marine Chemistry and Geochemistry at the Woods Hole Oceanographic Institution in Woods Hole, Massachusetts. Reddy received his B.S. degree in chemistry from Rhode Island College and his Ph.D. in chemical oceanography from the Graduate School of Oceanography at the University of Rhode Island. His research focuses on the environmental fate of organic pollutants in the ocean, often using advanced analytical techniques such as GC×GC and compound-specific isotope analysis. Drawing on lessons from past pollution, he works to design safer, more environmentally friendly materials.&nbsp; Robert K. Nelson is an organic geochemist invece di research specialist in the Department of Marine Chemistry &amp; Geochemistry at the Woods Hole Oceanographic Institution in Woods Hole, Massachusetts. He earned a B.A. in biology from Central Connecticut State University and he later expanded his scientific training through additional coursework in organic chemistry at the University of Massachusetts Dartmouth and in physical chemistry at Northeastern University, strengthening his expertise in chemistry as applied to environmental sciences. With an extensive career in organic geochemistry and environmental analysis, Nelson is widely recognized for his contributions to the study of petroleum hydrocarbons and anthropogenic contaminants in the marine environment.&nbsp;<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Christopher_Reddy_Robert_K_Nelson_d676d3a17d.jpg" alt="ISCC &amp; GCxGC Symposium: Christopher Reddy, Robert K. Nelson" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Christopher_Reddy_Robert_K_Nelson_d676d3a17d.jpg 234w," sizes="100vw" width="768" height="512"><h4>JOHN PHILLIPS AWARD</h4>Comprehensive two-dimensional gas chromatograpy, or GC×GC, was invented by the late Professor John Bruce Phillips of Southern Illinois University at Carbondale and his then graduate student, Dr. Zaiyou Liu. The Phillips Prize will be awarded every other year to individuals who have made outstanding contributions to the field of GC×GC analysis. The Phillips Award first given in 2004 recognizes individuals who have typically worked in the GC×GC field for less than 10 years but have demonstrated good leadership through their scientific peer-reviewed work.The 2026 John Phillips Award sponsored by LECO consists of a cash prize and a scroll with the winner’s name.Dr. Meriem Gaida obtained Ph.D. in Analytical Chemistry from the University of Liège (Belgium) in August 2023, specializing in separation science with expertise in GC×GC-ToFMS. Her research focused on advanced analytical strategies for complex chemical profiling and data interpretation, and she further expanded her expertise as a visiting researcher at the University of Washington (USA). After completing her doctorate, she joined SepSolve Analytical Ltd. (UK) as an Applications Specialist, where she developed and optimized customized GC×GC-ToFMS solutions for industrial and academic clients, providing technical support, method development, and training. In September 2024, she moved to LUZI AG (Switzerland), where she currently serves as Product Safety Science Manager, overseeing regulatory compliance, safety assessments of fragrance ingredients, and product safety documentation in line with European regulations.<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Dr_Meriem_Gaida_fa7cd655a2.jpg" alt="ISCC &amp; GCxGC Symposium: Dr. Meriem Gaida" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Dr_Meriem_Gaida_fa7cd655a2.jpg 156w," sizes="100vw" width="400" height="400"> Petr Vozka is an Associate Professor of Chemistry and Biochemistry at California State University, Los Angeles, where he directs the Complex Chemical Composition Analysis Laboratory (C3AL). He earned a B.S. in Chemistry and Chemical Technologies, and an M.S. in Chemistry and Technology of Fuels and Environment from the University of Chemistry and Technology, Prague, followed by a Ph.D. from Purdue University focused on analytical chemistry of liquid transportation fuels. His research group develops and applies advanced separation and detection strategies, especially comprehensive two-dimensional gas chromatography (GC×GC) coupled with mass spectrometry, to resolve and quantify highly complex mixtures that challenge conventional methods. Application areas include alternative and sustainable fuels, microplastics and related environmental matrices, and forensic analyses such as chemical imaging of fingerprints.<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Petr_Vozka_952f1c6248.jpg" alt="ISCC &amp; GCxGC Symposium: Petr Vozka" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Petr_Vozka_952f1c6248.jpg 186w," sizes="100vw" width="768" height="644"><h4>Fritz Pregl Medal of the Austrian Society of Analytical Chemistry awarded to Prof. Christian Huber</h4>The Fritz Pregl award of the Austrian Society of Analytical Chemistry (ASAC) was established in 1955. Since then, it is awarded at irregular intervals primarily at national and international scientific events and symposia.The medal’s namesake, Friedrich Michael Raimund PREGL, received the Nobel Prize in Chemistry in 1923 for his groundbreaking work in the field of microchemical methods, which are closely linked to microanalytical applications. Fritz Pregl is the doyen of Austrian analysts. In his honor, the ASAC established the Pregl Medal, which is awarded to individuals who have made significant and outstanding contributions in the field of analytical chemistry, particularly organic trace analysis.Prof. Christian Huber is currently professor of chemistry for biosciences at the Paris Lodron University in Salzburg, Austria. After finishing his masters and Ph.D. at the university of Innsbruck he continued as an assistant professor at this university.In 1996 Prof. Huber spent several months researching at Yale university in the group of Prof. Csaba Horvath. A year later he was appointed Associate Professor in Innsbruck. From 2002 he held the position of Professor of Analytical Chemistry at the Department of Chemistry, Division of Instrumental Analysis and Bioanalysis, Saarland University, Saarbrücken, Germany. From there he moved to Salzburg in 2008. Prof. Huber is a worldwide known researcher with a strong focus on separation sciences in particular for the analysis of large bio-molecules. According to Google Scholar his work has been cited more than 13500 times with an h-index of 63. In recognition of his contributions to HPLC and HPLC-MS, Prof. Huber will receive the Pregl Award Medal from the Austrian Society of Analytical Chemistry.&nbsp;<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Prof_Christian_Huber_31e539d0d9.jpg" alt="ISCC &amp; GCxGC Symposium: Prof. Christian Huber" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Prof_Christian_Huber_31e539d0d9.jpg 156w," sizes="100vw" width="285" height="285">

Awards at the 44th International Symposium on Capillary Chromatography and 21st GCxGC Symposium

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Awards at the 44th International Symposium on Capillary Chromatography and 21st GCxGC Symposium

Leveraging Local Libraries for Positively Parsimonious Peak Tables (James Harynuk, MDCW 2026)

17th MDCW 2026 (Day 1)

GC×GC-TOFMS Analysis of Fecal Metabolome Stabilized Using an At-Home Stool Collection Device

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