Analytical Challenge
The unequivocal identification of an unknown psychoactive substance typically requires:
Multiple independent analytical techniques,
Expert interpretation,
Significant time and specialised infrastructure.
For novel substances, database-based approaches alone are insufficient.
Scientific Concept
NPS AImEx develops a fully integrated, AI-assisted workflow that combines:
Automated interpretation of GC–EI–MS data,
AI-based generation of molecular structure candidates,
Independent validation using predicted NMR, IR, and Raman spectra,
Expert-rule-based filtering and statistical confidence assessment.
Workflow Structure
Step 1 – Initial Assignment
GC–MS spectral comparison (where reference data exist),
AI-supported structure proposal for unknown compounds.
Step 2 – Validation
Cross-validation using spectroscopic methods,
Consistency checks across independent techniques,
Assignment of confidence metrics.
Quality Targets
Automated structure elucidation without manual expert intervention in >70% of cases,
At least twofold reduction in analysis time,
Increased robustness and traceability of identification results
© 2026. All rights reserved.
Contact Us
Reach out with questions or collaboration ideas about
NPS AImEx.