16th MDCW 2025 (Day 2)

MDCW: 16th MDCW 2025 (Day 2)
Program TUESDAY February 4, 2025
8:00 - 8:30 AM Registration
8:30 - 9:00 AM - How to design microcolumns for comprehensive GC
- Pascal Cardinael (University of Rouen, Mont-Saint-Aignan, France)
The miniaturization of gas chromatographic (GC) systems is a major challenge for on-site analyses and space exploration in the solar system. Most of the systems developed are mono-dimensional GC system but the miniaturization of comprehensive two-dimensional GC system will be necessary to enhance the peak capacity. In recent years, Nanoelectromechanical System-type (NEMS) chromatography columns have demonstrated their high potential for column miniaturization. Various designs and geometries have been studied to obtain similar or better performances than conventional columns. Moreover, GC columns with radially-elongated pillars (REP) presented an innovative design [1]. A particularly promising feature of the REP columns is their capability to combine high efficiency with high flow rate which is important to obtain an efficient re-injection using microfluidic modulators. However, the stationary phase coating particularly polar ones, remains a challenge. An overview of the two-dimensional GC systems using μ-columns will be discussed, along with their limitations [2].
MDCW: Pascal Cardinael - How to design microcolumns for comprehensive GC
9:00 - 9:30 AM - Application of 2D-LC-MS for analysis of pharmaceutical peptides
- Patrik Petersson
9:30 - 9:50 AM - Multi-dimensional LC-MS platforms for structure-function characterization of therapeutic antibodies
- Jelle De Vos
9:50 - 10:10 AM – The Century Mix as QC for untargeted metabolomics using two-dimensional gas chromatography
- Anaïs Rodrigues
10:10 - 10:40 AM Coffee Break and poster session
10:40 - 11:00 AM - Observation of chromatographic differences by non-specialist viewers for one-dimensional gas chromatography and comprehensive two-dimensional gas chromatography output
- Katelynn Perrault Uptmor1,2 (1Laboratory of Forensic and Bioanalytical Chemistry, Chaminade University of Honolulu, Honolulu, USA. 2Nontargeted Separations Laboratory, Chemistry Department, William & Mary, Williamsburg, USA)
In the context of forensic investigations, chromatography is used to characterize a sample’s components, providing a chemical pattern to compare with known references which is often presented to individuals without specialized training in analytical chemistry. Comprehensive two-dimensional gas chromatography (GC×GC) has recently become popular in forensic research for analyzing samples such as fire debris, drugs, chemical threats, human remains detection, and more. New methods are developed in forensic research regularly, which challenge our view of what may be increasingly complex to convey through scientific communication. This study investigated individuals’ ability to observe differences in images for photographs, one-dimensional gas chromatography (GC) chromatograms, and comprehensive two-dimensional gas chromatography (GC×GC) contour plots. The goal was to identify whether comparative observations between two outputs were facilitated or hindered when observing GC chromatograms compared to GC×GC contour plots, using photographs as a control. Participants indicated low difficulty in finding differences between pairs of images in all categories. They scored highly at indicating when two images were distinguishable or indistinguishable, with no significant difference between control images and each category. These results support that GC×GC output can be implemented in expert testimony without challenges over traditional one-dimensional techniques. Statements should be avoided that GC×GC may facilitate or hinder juror comprehension, as the results currently indicate no significant benefit or drawback. Additional research is needed to improve understanding of how explanation could aid expert witness testimony to better evaluate how this increasingly common technique will fit into future forensic casework opportunities.
MDCW: Katelynn Perrault Uptmor - Observation of chromatographic differences by non-specialist viewers for one-dimensional gas chromatography and comprehensive two-dimensional gas chromatography output
11:00 - 11:20 AM - Advanced data processing techniques in GC×GC-TOFMS for bio-oil analysis
- Rafal Gieleciak
11:20 - 11:40 AM - Development of unknown compounds analysis method combining high₋resolution mass spectrometry, soft ionization technique, and ai technology for comprehensive 2-dimensional gas chromatography
- Masaaki Ubukata
SILVER SPONSORS SPONSORS 2025
- SpectralWorks
- GC Image
- SepSolve Analytical
- TRAJAN
- Exxon Mobil
- GL Sciences
- RIC Group
- Inter Science
- TotalEnergies
- SRA Instruments analytical solution
MDCW: SILVER SPONSORS SPONSORS - 16th Multidimensional Chromatography Workshop (MDCW)
11:40 - 12:00 AM - Leveraging chromatographic and statistical approaches for enhanced GC×GC-MS data processing
- John Moncur (SpectralWorks Ltd, Runcorn, United Kingdom)
Gas Chromatography coupled with Mass Spectrometry (GC-MS) is a powerful analytical technique for the separation and identification of complex mixtures. Two-dimensional Gas Chromatography coupled with Mass Spectrometry (GC×GC-MS) enhances the analytical capabilities providing superior separation and increased sensitivity. However, the vast amount of data generated by GC×GC-MS requires sophisticated data processing methods for meaningful interpretation.
The advantages of a combined chromatographic and statistical approach for GC×GC-MS data processing are presented. The chromatographic approach allows for improved peak resolution and better separation of co-eluting compounds. The use of multiple columns in GC×GC facilitates the separation of complex mixtures.
Statistical methods play a crucial role in data analysis. Multivariate statistical techniques, such as Principal Component Analysis (PCA), enable the extraction of relevant information from large datasets. These methods help identify patterns, outliers, and correlations, ultimately leading to a deeper understanding of the sample data.
The combination of chromatographic and statistical approaches enhances the reliability of data interpretation. This may reduce false positives/negatives and enhance the robustness data interpretation. This is particularly valuable in fields such as environmental monitoring, food analysis, and metabolomics, where complex sample matrices and trace-level compounds are common.
In conclusion, the integration of chromatographic and statistical approaches for GC×GC-MS data processing offers several benefits, including improved compound separation, enhanced data interpretation, and increased analytical reliability. This synergistic approach is essential for extracting meaningful insights from complex GC×GC-MS datasets, contributing to advancements in various scientific disciplines and applications.
MDCW: John Moncur - Leveraging chromatographic and statistical approaches for enhanced GC×GC-MS data processing
12:00 - 12:20 PM - Evaluation of the relationship between peak and signal characteristics and the performance of common peak-detection methods in comprehensive two-dimensional chromatography
- Nino Milani
12:20 - 12:40 PM - Applying statistical data processing tools for GC×GC differentiation of alternative aviation fuels
- Christina Kelly (LECO Corporation, Saint Joseph, USA)
As an increasing number of pathways for producing alternative aviation fuels are accepted, with some synthetic fuels being described as “more like what we want from jet fuel than what we pull from the ground,” more robust and easier-to-interpret GC×GC data processing comparing batches of samples becomes of greater importance for workflows that monitor fuel quality. Hydrocarbon group-type composition is often the main focus for routine GC×GC analysis of aviation fuels. However, the distribution of aromatics and other heteroatomically-substituted compounds that are usually present in much smaller concentrations than the predominant paraffins and naphthenes can supply additional information. These sulfur-, nitrogen-, and oxygen-containing or substituted multi-ringed aromatic analytes can provide further insight into the processes used to generate these fuels and their potential impacts on fuel performance.
This presentation explores the different types of results that are possible when approaching diverse samples using several statistical methods to highlight and identify significant variation between aviation fuel samples. Multiple aviation fuels from production processes including Fischer-Tropsch reactions and hydroprocessed esters and fatty acids (HEFA) are compared to traditional petroleum-based fuels.
MDCW: Christina Kelly - Applying statistical data processing tools for GC×GC differentiation of alternative aviation fuels
MDCW: LECO Beer Analytical Tasting Event
12:40 - 1:30 PM Lunch
1:30 - 1:40 PM - Data processing workflows for non-target screening on LC×LC-HRMS data: ready to go?
- Oskar Munk Kronik
1:40 - 1:50 PM - Comparative analysis of comprehensive two-dimensional gas chromatography-time-of-flight mass spectrometry data in time and frequency domains
- Michael Sorochan Armstrong
1:50 - 2:00 PM - Analysis of the human scent on the cartridge cases using GC×GC-MS/TOF
- Ulrika Malá (University of Chemistry and Technology in Prague, Prague, Czech Republic)
Two-dimensional gas chromatography offers various applications due to its higher separation efficiency. This GC system could also be valuable for forensic purposes. This pilot study focuses on the human scent analysis on the crime scene, particularly on the cartridge cases. Although dactyloscopic fingerprints can sometimes be found on cartridges, they are often partial, lacking sufficient minutiae for successful database comparisons. However, the perpetrator also leaves behind its scent on the cartridges, which could be useful for both the individual as well as class identifications.
In this study, cartridge cases were collected from a simulated crime scene from four different surfaces. These cases were extracted using ethanol and the extract was analyzed with GC×GC-MS/TOF using liquid injection. Additionally, four different volunteers were sampled to be compared their scents with the samples from the simulated crime scene.
The results showed that the surface from where the traces were collected did not play significant role for the identification. While the ability to distinguish each volunteer´s scent was observed, it was not yet possible to link the fired cartridge cases to any of the volunteers. This issue could be resolved in the future by target analysis focused on genetically determined substances or by solving present problems with peak processing in the commercial software that accompanies the two-dimensional gas chromatograph.
MDCW: Ulrika Malá - Analysis of the human scent on the cartridge cases using GC×GC-MS/TOF
2:00 - 2:10 PM - Comprehensive two-dimensional liquid chromatography coupled to high-resolution mass spectrometry for the characterization of pharmaceutical residues in hospital wastewater
- Marie Pardon
2:10 - 2:30 PM - Development of an online SEC-UV-RP-MS method for multi-attribute characterization of adeno-associated viruses
- Megane Aebischer
2:20 - 2:30 PM - GC×GC-TOFMS metabolomics and exposomics for studying the impact of fetal and neonatal cannabis exposures
- Ryland T. Giebelhaus1,2 (1University of Alberta, 2The Metabolomics Innovation Centre, Edmonton, Canada)
With the 2018 legalization of cannabis in Canada, there is growing concern surrounding the impacts of fetal and neonatal cannabis exposures. The long-term outcomes of early cannabis exposures are still unknown; however, some teens who use cannabis have permanent brain changes and increased risk of mental health problems. Much less is known about second-hand cannabis exposure and whether this exposes children to biologically significant levels of cannabis. Our interdisciplinary study follows mothers from early pregnancy until their babies are 18 months old. Mothers complete surveys on cannabis and tobacco use, second-hand exposure, demographics, health, and home environment. We are collecting urine from the mothers and infants, and breastmilk shortly after birth and 3 months postpartum. Additionally, we are utilizing wristband-based passive samplers to profile the exposomes of participants. We are employing comprehensive two-dimensional gas-chromatography time-of-flight mass spectrometry (GC×GC-TOFMS) for the untargeted metabolomics of urine and breastmilk samples to determine how cannabis is metabolized, identify cannabis metabolites and biomarkers of other exposure events including tobacco smoke, and for exposome profiling. Here, we present preliminary results from the initial batch of urine samples we analyzed from the first 100 participants enrolled. In this cohort, 72.8% reported some level of cannabis exposure (first or second-hand) in the prior 12 months, with 9.7% reporting daily or weekly use. In urine, we identified a number of exposure markers, including cannabinoid metabolites, dietary markers, and pharmaceutical metabolites. This research provides valuable information to assist families in making informed choices about cannabis use during pregnancy.
MDCW: Ryland T. Giebelhaus - GC×GC-TOFMS metabolomics and exposomics for studying the impact of fetal and neonatal cannabis exposures
2:30 - 2:40 PM - In-situ accelerated aging and analysis of high explosives via GC×GC-TOFMS FL17 Andrea Caratti - Dual parallel detection raw data fusion: challenges and opportunities for accurate fingerprinting over large time frames
- Colleen Ray
2:50 - 3:00 PM - Boosting non-targeted analysis with comprehensive two-dimensional gas chromatography and high-resolution mass spectrometry
- Sebastiano Panto
3:00- 4:30 PM Coffee Break and Poster session
4:30 - 5:30 PM Guided Discussion
6:00 PM LECO Beer Analytical Tasting Event (Salle des Professeurs)
MDCW: LECO Beer Analytical Tasting Event
MDCW: LECO Beer Analytical Tasting Event
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