Speaker
Description
New psychoactive substances (NPS) pose a major forensic intelligence challenge because related analogues are often described through heterogeneous naming conventions that obscure true molecular relationships and complicate comparison across laboratories. Chemoinformatics can normalize this information by linking names to structure-based identifiers such as SMILES and InChIKey, enabling rigorous comparison of molecular formulae, analogue series, precursors, metabolites, and formulation profiles in interoperable forensic databases [1]. These tools are essential for correlating chemically complex samples with HRMS and GC-MS data, especially when the same substance appears under multiple names or in rapidly evolving NPS markets.
When complex mixtures are present, chromatographic and mass-spectrometric information can be complemented by imaging approaches that reveal spatially resolved chemical heterogeneity [2]. In this context, the European project NARCOSIS [3] shows how chemometrics, cheminformatics, and spectroscopy can be integrated to standardize illicit-drug identification and improve cross-laboratory comparability. Building on the use of CHSInvestigator hyperspectral imaging software validated on blood traces [4], chemical signatures will be more readily visualized in heterogeneous forensic samples, supporting the interpretation of adulterants, cutting agents, active compounds, and formulation patterns.
By combining preprocessing, dimensionality reduction, and supervised classification, this framework enhances the detection of subtle spectral signatures in mixed samples and offers a promising route for future NPS screening and formulation comparison. It may also be translated to illicit-drug examination and, more broadly, to cultural heritage applications involving pictorial layers, pigments, and painted artworks.
[1] Engel T., Gasteiger J. (2018). Chemoinformatics: Basic Concepts and Methods. Wiley-VCH.
[2] Spinelli, E., Casamassima, R., & Marini, F. (2026). Non-destructive forensic identification and quantification of cocaine through sealed packaging using FT-NIR spectroscopy and hyperspectral imaging. Analytica Chimica Acta.
[3] Non-tArgeted foRensic multidisCiplinary platfOrm for inveStigation of drug-related fatalitieS, GA 101168195
[4] Iacobellis G., Manso M., Panunzi G.G., Casamassima R., Savi E., Voria F.G. (in course of submission). CSIAnalyzer: An Automated Hyperspectral Imaging Workflow for In Situ Visualization and Remote Qualification of Latent Forensic Traces. Internal document.