763. A Deep Learning Model for Efficient Nontargeted Screening of New Psychoactive Substances with Benchtop Nuclear Magnetic Resonance Devices
Pengfei Liu, Wei Jia, Cuimei Liu, Zhendong Hua, Yu Du, Zehua Yu, Jun Tao, AnalyticalChemistry, (2025), 10.1021/acs.analchem.5c05514
Benchtop nuclear magnetic resonance (NMR) devices enable rapid on-site detection of new psychoactive substances (NPS) at customs or mobile checkpoints, addressing the urgent need for real-time screening in combating illicit drug trafficking. Benchtop NMR systems typically exhibit low signal-to-noise ratios, posing challenges for accurate substance identification, particularly in complex mixture scenarios. Traditional machine learning models, despite their application in spectral analysis, struggle with these low signal-to-noise conditions and limited data sets, resulting in suboptimal performance for benchtop NMR-based NPS detection. We propose NMR4NPScreen, a deep learning model designed for NPS nontargeted screening using benchtop NMR data, capable of classifying nine distinct NPS categories with high accuracy. Our model adopts a channel attention-enhanced architecture combined with chemically informed preprocessing and contrastive pretraining that aligns NMR spectra with SMILES representations. This design substantially strengthens spectral feature extraction under low signal-to-noise conditions and enables chemically consistent embeddings, thereby overcoming the intrinsic limitations of benchtop NMR data. The model achieves an accuracy of 94.8%, surpassing traditional machine learning approaches, and demonstrates high robustness in detecting mixtures. This work paves the way for deploying advanced neural network models in NMR applications, enhancing real-time NPS detection capability.