Eastern Analytical Symposium & Exposition 2023 Abstract Book

Significance of the topic

The 2023 Eastern Analytical Symposium & Exposition abstracts illustrate active, cross-disciplinary progress in analytical chemistry addressing real-world problems: drug discovery and pharmaceutical quality, environmental contaminants (PFAS, micro- and nanoplastics), forensic evidence, food safety, proteomics/metabolomics for biomarker discovery, and methods for complex materials characterization. Advances reported emphasize higher sensitivity and specificity, faster workflows, high-throughput screening, process analytical technologies (PAT), method robustness, and the application of data science (chemometrics, machine learning) to interpret complex datasets. These developments impact public health, regulatory compliance, industrial process control, and fundamental research in separation and spectroscopic science.

Objectives and overview of the studies

• Present and evaluate new analytical platforms and workflows for trace-level detection (PFAS, nitrosamines, OGSR) and characterization of complex matrices (food, environmental, biological fluids).
• Report applications of advanced separations (GC×GC, 2D-LC, LCxMSy) and imaging/spectroscopic tools (Raman, SRS, SHLS, confocal Raman) for single-particle, interfacial, and in situ analyses.
• Demonstrate high-throughput or miniaturized approaches to accelerate reaction discovery, drug screening, and bioprocess monitoring (microdroplet MS, automated MALDI, droplet-MS, PAT).
• Apply proteomics, metabolomics, and chemometric modeling to biomarker discovery and cell-productivity prediction for clinical and manufacturing use.
• Share technological improvements for laboratory practice: automation, low-cost hardware, software for data integrity, and green/QbD method development.

Methodology and used instrumentation

Analytical strategies reported combine classical and emerging instrumentation with tailored sample preparation and data treatment. Frequently used approaches include:

• Mass spectrometry platforms: LC-MS/MS (triple quadrupole, QToF, Orbitrap-class HRMS), GC-MS/MS, MALDI-MS, APGC ionization, ESI microdroplet MS for accelerated reactions and high-throughput screening.
• Chromatography: one- and multi-dimensional techniques (UHPLC, HPLC, SEC, GC×GC, 2D-LC, trapping/gheart-cut 2D-LC, SFC), ion chromatography with suppressed conductivity, and capillary electrophoresis.
• Vibrational spectroscopy and imaging: Raman (confocal, stimulated Raman scattering - SRS, single-particle SRS), FTIR-ATR, second harmonic light scattering (SHLS), sum-frequency generation, A-TEEM fluorescence/EEM approaches.
• Sample preparation and enrichment: QuEChERS, pyrolysis GC-MS for polymer ID, passive samplers for PFAS, nanographene equilibrium samplers, SPE and realistic digestion protocols for trace metals and biological matrices.
• Supporting techniques: TEM/SEM-EDX, ICP-MS (including argon gas dilution for accurate food analysis), FFF, DLS, particle-correlated Raman spectroscopy (PCRS), microfluidic droplet platforms, and automated discrete wet-chemistry analyzers.
• Computation and data science: LC retention simulators, chemometrics (PLS, PCA), machine learning (consensus ML models, XGBoost, neural nets), model-transfer approaches, and FAIR data repositories for vibrational spectra.

Main results and discussion

• Separation science: Two-dimensional separations (GC×GC, 2D-LC, LCxMSy) substantially increase resolving power for complex samples—enabling nontarget VOC profiling, oligonucleotide impurity detection to sub-percent levels, and comprehensive lipidomics. Trapping-mode 2D-LC shows linear enrichment and high recovery for ppm-level impurities.
• Spectroscopy and imaging: Confocal Raman and SRS microscopy permit single-particle chemical imaging of nanoplastics and probe interfacial chemistry within chromatographic silica, enabling detection and identification of nanoparticles in bottled water at high throughput. SHLS provides membrane-specific, real-time insights into molecular adsorption/transport at cell surfaces.
• PFAS and environmental analytics: Expanded LC-MS/MS methods and passive sampler development enable ppt–ng/L-level detection; rainwater and coastal marsh studies reveal diverse PFAS signatures including emerging species (e.g., GenX); non-targeted LC-IMS-MS with DIA reveals unknown PFAS structures and isomeric complexity relevant to exposure assessments.
• Forensic and food safety: GC-QqQ-MS provides sensitive OGSR detection with high true-positive rates. Pyrolysis-GC-MS offers robust polymer identification for microplastics; UPLC-MS/MS methods support detection of illegal dyes in spices and pesticides in infant food; ICP-MS (with argon gas dilution) and validated digestion protocols support elemental profiling in plant-based foods.
• Proteomics & biomarkers: NanoLC-MS/MS workflows applied to breast milk and serum samples reveal differentially expressed proteins (apolipoproteins, serpins, immune proteins) as candidate biomarkers for early breast cancer detection; MS-based proteomics extended to paleomicrobiology (virus detection from dental pulp) and environmental monitoring (vitellogenin as EDC indicator in lake trout).
• Reaction acceleration & HT discovery: ESI microdroplet chemistry and microfluidic droplet-MS enable massive acceleration and high-throughput reaction screening (up to sample/second rates), with implications for small-scale synthesis and integrated bioassays.
• Process analytics: PAT and accelerated stability protocols (in-line mid-IR, Raman, PAT-linked DoE) shorten time to decision for formulation/crystallization and continuous production; modeling approaches combining TAP and DMD reveal catalytic transient modes.
• Data and laboratory practice: Open-source hardware/software, automated MALDI workflows, and platform software for data integrity (e.g., Cipher for dissolution) improve throughput and regulatory readiness. Machine learning and chemometrics enhance interpretability but highlight the Rashomon effect (multiple models can predict equally well), stressing model validation and explainability.

Benefits and practical applications

• Improved detection limits, specificity and throughput assist regulators and industry in meeting stringent safety thresholds (PFAS, nitrosamines, pesticides, toxic metals).
• Advanced separations and orthogonal detection strategies reduce false positives from isobaric or co-eluting interferences (e.g., NDMA/DMF separation).
• High-throughput MS paradigms accelerate medicinal chemistry, reaction screening, and early formulation selection.
• PAT combined with DoE enables faster scale-up, robustness assurance, and reduced time-to-clinic for pharmaceutical processes.
• Open-source and low-cost instrumentation solutions democratize analytical capacity for resource-limited labs while automation improves reproducibility and compliance.

Used instrumentation

• Triple quadrupole and high-resolution LC-MS systems (QToF, Orbitrap-class), GC-MS/MS (including APGC), MALDI-MS.
• UHPLC/HPLC systems, SEC and ion chromatography, GC×GC and SFC systems, 2D-LC instrumentation with trapping/heart-cut modules.
• Confocal Raman microscopes, stimulated Raman scattering microscopes (SRS), FTIR-ATR, and second-harmonic light scattering setups.
• ICP-MS (with automated argon-dilution workflows), TEM/SEM-EDX, FFF, DLS, microfluidic droplet platforms, and automated discrete wet chemistry analyzers.
• Computational tools: LC retention simulators, chemometric packages, machine learning toolkits, and spectral databases (e.g., RRUFF for minerals).

Future trends and potential applications

• Wider adoption of multidimensional separations and orthogonal multi-detector LCxMSy workflows for routine non-target and regulatory testing.
• Expanded use of high-throughput droplet and microdroplet-MS for reaction discovery and accelerated synthesis, including integration with automated MS-based bioassays.
• Deployment of passive and equilibrium samplers with validated calibration for PFAS environmental monitoring and time-weighted concentration estimation.
• Integration of PAT with AI-driven process control and model-transfer techniques for robust, scalable pharmaceutical manufacturing.
• Increased emphasis on FAIR data practices for vibrational and mass spectrometric data, enabling model transfer, cross-instrument robustness, and regulatory transparency.
• Broader application of ML/chemometrics with rigorous explainability to extract mechanistic and predictive insight from complex analytical datasets while addressing the Rashomon challenge.

Conclusion

The 2023 EAS abstracts reflect a vibrant analytical community advancing methods across separations, spectroscopy, mass spectrometry, sample preparation, and data science to solve pressing problems in health, environment, forensics, and industry. Innovations prioritize sensitivity, selectivity, throughput, robustness and regulatory fit, with growing interplay between instrumentation, automation, and machine learning. Continued cross-disciplinary collaboration, open data standards, and method translation to routine labs will accelerate adoption and impact.

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