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Slide 1 - Thesis Defense: Jens Heemskerk
MSc Chemistry Thesis Presentation
Investigating Chemical Space Coverage of Liquid Chromatographic Techniques
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Chemical Space Coverage in LC Techniques: MSc Thesis
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Jens Heemskerk's MSc Chemistry thesis defense explores chemical space coverage by liquid chromatographic (LC) methods using the RepoRT repository. It analyzes 236 LC setups, reveals RPLC dominance limiting polar/hydrophobic coverage, and advocates多多多
April 18, 202610 slides
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Slide 2 - Presentation Agenda
- Introduction: Chemical Space and NTA
- Methodology: RepoRT Repository Analysis
- Results: Chemical Coverage Assessment
- Conclusion and Perspectives
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Photo by Ryan Zazueta on Unsplash
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Slide 3 - Introduction: Understanding the Exposome
- Exposome: Totality of chemical/non-chemical exposures over a lifetime.
- Chemical Space: All possible organic structures relevant to human/environmental health.
- NTA (Non-Targeted Analysis): Generic, wide-scope strategy via LC-HRMS to detect thousands of unknown features.
- The Challenge: Selectivity-measurability bias limits comprehensive chemical space coverage.
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Slide 4 - Methodology Overview
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Slide 5 - Methodology Details
- RepoRT Repository: 236 curated LC setups processed using Julia.
- Diversity: 8 USP-classified column types analyzed.
- Chemical Data: 75,797 compounds retrieved and filtered via PubChem.
- Analysis Techniques: PCA and k-means clustering used to define methodological similarity.
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Slide 6 - Key Data Statistics
- 236: Methods
- 17,083: Compounds
- 89%: RPLC %
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Slide 7 - Coverage Analysis
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Slide 8 - Theoretical vs. Actual Coverage
Theoretical Chemical Space Wide theoretical chemical domain: TPSA 0-852 Å2; log-P -11.0 to 26.6.
Actual Covered Space Significant narrowing: 94% of compounds restricted to TPSA 0-200 Å2 and log-P -4 to 9.
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Slide 9 - Key Findings
- Dominance of RPLC (89% methods) restricts exploration of polar regions.
- Lack of orthogonal selectivity limits comprehensive coverage.
- Targeted methods (e.g., metabolomics) contribute to selectivity bias.
- Comparison with EPA CompTox dataset highlights underrepresentation of extreme polarity/hydrophobicity.
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Slide 10 - Conclusions and Future Perspectives
Complete coverage of the chemical space remains far from realistic under current LC conditions; multi-modal analytical strategies are essential.
Final takeaways and future outlook
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Photo by Michael Bauser on Unsplash
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