16th Multidimensional Chromatography Workshop Abstract book

Significance of the Topic

Complex mixtures of organic compounds in fields such as pharmaceuticals, environmental analysis, flavor and fragrance, forensic, and petrochemical research require enhanced separation and detection techniques beyond one-dimensional chromatography. Multidimensional approaches like two-dimensional gas chromatography (GC×GC) and liquid chromatography (LC×LC), often coupled to advanced detectors (TOFMS, HRMS, FID), provide superior resolving power, sensitivity, and quantitative reliability. They address challenges in sample complexity, co-elution, trace-level analysis, and detection of isomers and volatile organic compounds.

Aims and Overview

This workshop compiles research developments in multidimensional chromatography, covering:

• Instrument configurations and modulators for on-line coupling (LC×LC, GC×GC, SFC×SFC).
• Applications in petrochemicals (fuel and plastic pyrolysis oils, alternative aviation fuels).
• Biomedical and metabolomic studies (peptide impurities, viral vectors, body volatilomics, breathomics, asthma in vitro models).
• Food and flavor analysis (volatile profiling in oils, teas, cheeses, essential oils, toxic residues).
• Forensic applications (scent analysis, environmental pollutants, PFAS, indoor air quality).
• Data processing and chemometrics (automated method development, peak detection, statistical tools, software solutions, AI-driven spectral prediction).

Methodologies and Instrumentation

Researchers employed a variety of multidimensional techniques:

• GC×GC with cryogenic or flow modulation, coupled to TOFMS, quadrupole MS, FID, UV, or VUV detection.
• LC×LC with active solvent modulation, push-pull interfaces, heart-cutting and comprehensive formats, hyphenated to MS and IMS.
• Supercritical fluid chromatography (SFC×SFC) including chiral separations.
• Advanced sampling and preparation: SPME, headspace, dynamic headspace, MAE, PLE, microwave-assisted extraction, pyrolysis, thermodesorption.
• Low-energy ionization sources, soft EI, chemical ionization, ECNI/PCI modes to enhance molecular ion detection.

Main Results and Discussion

Key findings demonstrate the power of multidimensional chromatography:

• Unambiguous separation of isomeric and chiral compounds in peptides, fragrances, food volatiles, essential oils, and environmental samples.
• Successful profiling and quantification of contaminants (PFAS, MOH/MOAH, PAHs, phenolics, allergens) at trace levels.
• Innovative interfaces and modulators improving compatibility between dimensions.
• Non-target screening workflows combining retention modelling, multivariate curve resolution, alteration analysis, and image-based pattern recognition.
• Machine learning and AI-enhanced methods for library expansion, predictive EI spectra, and method automation.

Benefits and Practical Applications

The methods reviewed enhance quality control, regulatory compliance, and product innovation across sectors:

• Rapid, non-invasive medical diagnostics via breath and skin volatilome analysis.
• Refined monitoring of petrochemical and sustainable feedstocks.
• Forensic scent analysis supporting criminal investigations.
• Advanced food and flavor profiling ensuring safety and traceability.
• Robust pharmaceutical impurity characterization and biologic quality assessment.

Future Trends and Opportunities

Emerging directions include:

• Deeper integration of AI-driven method development and data processing.
• Enhanced automation for real-time and in-situ analysis.
• Broader adoption of ion mobility and multidimensional LC×LC in proteomics and metabolomics.
• Expansion of spectral libraries with predicted EI spectra for non-target screening.
• Development of greener, solvent-minimized sample preparation workflows.

Conclusion

Multidimensional chromatography, integrated with advanced detectors and data analytics, offers unparalleled capabilities for the separation, identification, and quantification of complex mixtures. Continuous advancements in interfaces, chemometrics, and automation are set to broaden its impact across scientific and industrial domains.

References

Key references include official regulations (EU 2023/1545, ISO 20122:2024), foundational patents (WO2017207467A1), and recent collaborative validation studies in fragrance allergens, metabolomics protocols, and chromatography methodologies.