ATR-FTIR combined with machine learning for the fast non-targeted screening of new psychoactive substances.Due to the diversity and fast evolution of new psychoactive substances (NPS), both public health and safety are threatened around the world.  Attenuated total reflection-Fourier transform infrared spectroscopy (ATR-FTIR), which serves as a simple and rapid technique for targeted NPS screening, is challenging with the rapid structural modifications of NPS.  To achieve the fast non-targeted screening of NPS, six machine learning (ML) models were constructed to classify eight categories of NPS, including synthetic cannabinoids, synthetic cathinones, phenethylamines, fentanyl analogues, tryptamines, phencyclidine types, benzodiazepines, and "other substances" based on the 1099 IR spectra data items of 362 types of NPS collected by one desktop ATR-FTIR and two portable FTIR spectrometers. 
ATR-FTIR
ATR-FTIR combined with machine learning for the fast non-targeted screening of new psychoactive substances.Due to the diversity and fast evolution of new psychoactive substances (NPS), both public health and safety are threatened around the world.  To achieve the fast non-targeted screening of NPS, six machine learning (ML) models were constructed to classify eight categories of NPS, including synthetic cannabinoids, synthetic cathinones, phenethylamines, fentanyl analogues, tryptamines, phencyclidine types, benzodiazepines, and "other substances" based on the 1099 IR spectra data items of 362 types of NPS collected by one desktop ATR-FTIR and two portable FTIR spectrometers. 
machine learning
All these six ML classification models, including k-nearest neighbor (KNN), support vector machine (SVM), random forest (RF), extra trees (ET), voting, and artificial neural networks (ANNs) were trained through cross validation, and f1-scores of 0.87-1.00 were achieved. 
k-nearest neighbor (KNN)
All these six ML classification models, including k-nearest neighbor (KNN), support vector machine (SVM), random forest (RF), extra trees (ET), voting, and artificial neural networks (ANNs) were trained through cross validation, and f1-scores of 0.87-1.00 were achieved. 
support vector machine (SVM)
All these six ML classification models, including k-nearest neighbor (KNN), support vector machine (SVM), random forest (RF), extra trees (ET), voting, and artificial neural networks (ANNs) were trained through cross validation, and f1-scores of 0.87-1.00 were achieved. 
random forest (RF)
All these six ML classification models, including k-nearest neighbor (KNN), support vector machine (SVM), random forest (RF), extra trees (ET), voting, and artificial neural networks (ANNs) were trained through cross validation, and f1-scores of 0.87-1.00 were achieved. 
extra trees (ET)
All these six ML classification models, including k-nearest neighbor (KNN), support vector machine (SVM), random forest (RF), extra trees (ET), voting, and artificial neural networks (ANNs) were trained through cross validation, and f1-scores of 0.87-1.00 were achieved. 
voting
All these six ML classification models, including k-nearest neighbor (KNN), support vector machine (SVM), random forest (RF), extra trees (ET), voting, and artificial neural networks (ANNs) were trained through cross validation, and f1-scores of 0.87-1.00 were achieved. 
artificial neural networks (ANNs)