Density Functional Theory–Spectroscopy Integrated Identification Method Encompassing Experimental and Theoretical Analyses for Designer Drug Stimulants

Increases in synthetic drug production and distribution pose significant risks to public health and safety. Traditional detection methods often fail to accurately identify these complex chemicals, particularly when they are mixed. Accordingly, Herein, an advanced density functional theory spectroscopy integrated identification method (D‐SIIM) comprising a combination of experimental and theoretical analyses is introduced. D‐SIIM is helpful in correcting the erroneous information provided by gas chromatography–mass spectrometry during the analysis of a mixture of three synthetic drug stimulants. Furthermore, the application of a denoising mechanism to the experimental Raman data considerably aligns experimental results with theoretical predictions, thereby augmenting the accuracy and reliability of D‐SIIM. Moreover, the potential of employing hyperpolarized nuclear magnetic resonance (NMR) spectroscopy to enhance NMR signals at low concentrations is explored. Current approach provides a robust and adaptable framework for identifying synthetic drugs in complex mixtures and will play critical roles in forensic investigations and drug enforcement strategies.