Multivariate Chemometrics with Regression and Classification Analyses in Heroin Profiling Based on the Chromatographic Data

The purpose of this work is to promote and facilitate forensic profiling and chemical analysis of illicit drug samples in order to determine their origin, methods of production and transfer through the country. The article is based on the gas chromatography analysis of heroin samples seized from three different locations in Serbia. Chemometric approach with appropriate statistical tools (multiple-linear regression (MLR), hierarchical cluster analysis (HCA) and Wald-Wolfowitz run (WWR) test) were applied on chromatographic data of heroin samples in order to correlate and examine the geographic origin of seized heroin samples. The best MLR models were further validated by leave-one-out technique as well as by the calculation of basic statistical parameters for the established models. To confirm the predictive power of the models, external set of heroin samples was used. High agreement between experimental and predicted values of acetyl thebaol and diacetyl morphine peak ratio, obtained in the validation procedure, indicated the good quality of derived MLR models. WWR test showed which examined heroin samples come from the same population, and HCA was applied in order to overview the similarities among the studied heroine samples.