Detecting phenethylamines according to their pharmacological activity

Abstract

We are presenting a chemometrical system designed to detect controlled phenetylamines and classify them according to their pharmacological activity. The system detects these recreational drugs based on their spectra, recorded with a new portable GC - IRAS spectrometer, between 1405 and 1150 cm1, specific its quantum cascade laser source of infrared radiation (UT8). A wTE feature weight, defined by using the Fisher function, was first determined. A training set formed with the wTE preprocessed spectra of the targeted compounds have then been subjected to Principal Component Analysis (PCA). The scores plots indicate that amphetamines and their main precursors, the ephedrines, are naturally clustering and may be successfully distinguished despite the high similarity of their molecular structures. The remarkable discrimination power of this computerized application recommends its use for forensic purposes and for establishing structure-activity correlations.