Chemometrics in forensic chemistry - Part II: Standardized applications - Three examples involving illicit drugs

Abstract

In the recently published article "Chemometrics in forensic chemistry - Part I: Implications to the forensic workflow" the application of chemometric methods in forensic casework was described. The steps to facilitate standardized chemometric procedures and the availability of chemometric tools such as software and a guideline are under development. Three examples of typical illicit drugs casework, wherein chemometric methods were applied, are presented in the current paper. The kind of questions presented in these examples cover identification, classification, comparison and quantification of illicit drugs. The examples include several types of data (low- or high-dimensional), pre-processing and chemometric analyses that are applied to answer the questions presented. The performance measures for the chemometric methods are described based on separate datasets for training and testing (validation) purposes. In this way it is illustrated how a chemometric method is set up and data analysis may be performed. The presented methods are intended to be easily translatable to questions in forensic chemistry that are not drug-related.

Keywords: ChemoRe; Chemometrics; Data handling; Drug analysis; Forensic chemistry; Multivariate analysis.