Fighting Drug Trafficking With Quantum Chemistry

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The NPS VeriQon* collaboration project unites government institutions and companies in a joint effort to advance methods for the rapid and dependable identification of psychoactive substances.

This endeavor leverages intelligent data matching, artificial intelligence, and quantum chemical simulations to attain this goal. 

The culmination of these leading-edge techniques ultimately enables the generation of legally sound and defensible statements for use in court. 

[*The acronym NPS VeriQon stands for "Software-supported Structure Validation and Authenticity Verification for New Psychoactive Substances to Optimize International Data Exchange".]

The Contribution of Quantum Chemical Simulations 

Quantum chemical simulations are a powerful tool to support the discovery, investigation, synthesis, and characterization of molecular systems, as demonstrated by our Digital Organic Chemist.  

In this particular project, the aim of our Density Functional Theory (DFT)-based calculations is to provide an effective and accurate methodology for predicting the spectral fingerprint of a molecular system.  

We have heavily employed state-of-the-art approaches, along with a more sophisticated method that allows us to simulate a temperature-weighted spectral fingerprint.  

Essentially, we can account for temperature effects and different conformers to produce a "statistical" spectral analysis. This allows a reliable spectral characterization of the molecular system of interest. 

Paracetamol Spectral Fingerprint – QuantistryLab

Quantistry as a Supporter 

Quantistry is proud to be a part of the NPS VeriQon project and is committed to its success. The project is funded by the German Federal Ministry of Education and Research (KMU-innovativ: Research for Civil Security) over a period of three years (July 2022 - June 2025). 

For more information,