Soft Independent Modeling of Class Analogies for the Screening of New Psychoactive Substances through UPLC-HRMS/MS.

ABSTRACT: The proliferation of NPS has become a global issue, due to their easy availability and ability to bypass drug screening tests. These substances are particularly concerning because of their unpredictable toxicological effects and the analytical challenge in identifying them. The present study combines advanced analytical strategies based on UPLC-HRMS with multivariate analysis to identify and classify unknown NPS. Tandem mass spectrometry (MS/MS) spectra of 159 analytical standards were acquired, retention times and MS data were preprocessed and organized in separate matrices to obtain a training set (including 75% of the analytes) and a test set (with the remaining 25%). Principal component analysis (PCA) revealed distinct clusters for different NPS classes, such as benzodiazepines, JWH, a

SUBMITTER: Bracaglia I 

PROVIDER: S-EPMC12291040 | biostudies-literature | 2025 Jul

REPOSITORIES: biostudies-literature