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Slide 1 - Chemical Space Coverage Thesis
Literature Thesis: Chemical Space Coverage in LC-HRMS
Investigating the chemical space coverage of liquid chromatographic techniques: how selectivity drives measurability
Chemical Space Coverage in LC-HRMS
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This presentation investigates chemical space coverage in non-targeted analysis using LC-HRMS. Analyzing 236 setups from RepoRT, it highlights selectivity biases limiting measurability of the exposome, dominated by RPLC, and advocates orthogonal LC-H
April 18, 202610 slides
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Slide 2 - Presentation Agenda
- Introduction to NTA and Chemical Space: Defining the exposome and the role of LC-HRMS in non-targeted analysis (NTA).
- Research Methodology: Methodology used to analyze 236 LC setups.
- Analysis of Chemical Coverage: Key findings from RepoRT database analysis.
- Conclusions and Perspectives: Summary of findings and future research directions.
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Slide 3 - Introduction
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Introduction to NTA and Chemical Space
Understanding the exposome and the challenges of comprehensive measurability.
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Slide 4 - Challenges in Exposome Analysis
- Exposome: Totality of chemical and non-chemical exposures throughout a lifetime.
- Chemical Space: Collection of all possible organic structures; theoretical ~10^60 unique structures < 500 Da.
- NTA + LC-HRMS: Essential for comprehensive CEC (Chemicals of Emerging Concern) monitoring without pre-defined targets.
- Selectivity-Measurability Bias: Analytical methods only measure chemicals that interact with their specific systems, potentially missing entire compound classes.
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Slide 5 - Methodology
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Research Methodology
Data acquisition and analysis of 236 curated LC setups from the RepoRT repository.
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Slide 6 - Data Acquisition & Analysis Pipeline
- Data source: RepoRT repository containing chromatographic metadata and retention time data.
- Setup Selection: 236 complete LC setups filtered by standardized parameters (e.g., column.name, column.usp.code).
- Data Processing: USP column codes one-hot encoded; PubChem used for chemical descriptors (LogP, TPSA, mass).
- Statistical Analysis: PCA for dimension reduction and k-means clustering (k=5) to characterize setup similarity.
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Slide 7 - Coverage Analysis
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Analysis of Chemical Coverage
Evaluating the effective chemical space covered by current LC methods.
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Slide 8 - Dataset Summary Stats
- 236: LC Setups
- 75,797: Compounds
- 89%: RPLC Ratio
- 11%: HILIC Ratio
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Slide 9 - Key Findings: Constraints on Coverage
- Dominance of RPLC (89%) over HILIC (11%) significantly constrains covered chemical space.
- Majority of compounds (94%) cluster within a narrow range: TPSA 0-200 A^2 and log-P -4 to 9.
- The theoretical chemical space is much broader (TPSA up to 852 A^2; log-P -11 to 26), revealing significant gaps.
- Lack of orthogonal selectivity limits detection of extreme physicochemical regions (highly polar or extremely hydrophobic).
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Slide 10 - Conclusions and Perspectives
Current LC workflows are effective but limited; integrating orthogonal techniques is essential for future NTA.
Moving towards a more comprehensive characterization of the chemical exposome.
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