Detection of newly emerging psychoactive substances using Raman spectroscopy and chemometrics.

ABSTRACT: A novel approach for the identification of New Psychoactive Substances (NPS) by means of Raman spectroscopy coupled with Principal Components Analysis (PCA) employing the largest dataset of NPS reference materials to date is reported here. Fifty three NPS were selected as a structurally diverse subset from an original dataset of 478 NPS compounds. The Raman spectral profiles were experimentally acquired for all 53 substances, evaluated using a number of pre-processing techniques, and used to generate a PCA model. The optimum model system used a relatively narrow spectral range (1300-1750 cm^-1) and accounted for 37% of the variance in the dataset using the first three principal components, despite the large structural diversity inherent in the NPS subset. Nonetheless, structurall

SUBMITTER: Calvo-Castro J 

PROVIDER: S-EPMC9085863 | biostudies-literature | 2018 Sep

REPOSITORIES: biostudies-literature