COMPUTATION-GUIDED APPROACHES FOR RAPID DETECTION OF NEW PSYCHOACTIVE SUBSTANCES: CATHINONE FAMILY

DFT computations reveal crucial electronic properties of cathinone analogs for spot test development;
Employing PCA to unveil links between electronic properties and positive spot test outcomes;
Quantum calculations expose oxidation potential trends in cathinones, enhancing identification accuracy;
HOMO energy emerges as pivotal for positive predictions, bolstering detection methods' efficiency;
Integrating modeling and chemometrics advances drug detection, benefiting analytical chemistry and toxicology fields.