First Ascent by
Elizabeth Pogue
The Forever Chemicals Traverse
Environmental Chemistry / Mass Spectrometry
The Proposed Route
A computational traverse through high-resolution mass spectrometry data from the polluted Tijuana River, hunting for PFAS — the 'forever chemicals' — in surface foam. The climber extracts spectral features, screens against 4,777 suspect compounds (NORMAN database), and uses Kendrick mass defect analysis to identify homologous CF₂ series. The route connects to real environmental health research in the Prather lab.
🧗 The Crux
This is a cheminformatics/data-analysis route rather than a model-training route — and that's legitimate. The crux is rigor: false positives from noisy spectra or saturated peaks can derail suspect screening. Kendrick mass defect analysis requires careful implementation (mass of CF₂ = 49.9968 Da).
⚠️ Pre-Climb Checklist
✅ Raw files converted to .mzML format — ready for Python analysis. ✅ NORMAN Suspect List (4,777 PFAS compounds) available. ✅ Blank sample for background subtraction. ⚠️ Frame this as computational cheminformatics, not ML model training — the suspect screening + homologue detection is the core contribution.
Guidance
- Foam vs water enrichment comparison is the key finding — which PFAS concentrate in foam?
- Kendrick mass defect plot is your signature figure — make it publication-quality
- The environmental health angle (Tijuana River communities) gives this work real-world stakes
Source proposal: pogue_elizabeth_FinalProposal.pdf
CHEM 169/269 · Applied AI & Machine Learning for Biochemistry