Importance of complementary analysis for revealing the identity of unknown newpsychoactive substance: experiment of the UNODC exercise

The problem of drug abuse and misuse (whether natural or synthetic) is universal, and almost every country is dealing with it differently. In particular, the emergence of newpsychoactive substances (NPS) is a global concern, especially as these molecules vary and are continuously revolutionised by perpetrators. Furthermore, their health effects might be ambiguous and could lead to serious harm or even death. Consequently, their detection requires highly skilled expertise and through using modern analytical instruments. In this regard, the United Nations Office of Drugs and Crime (UNODC) regularly organises an international exercise through which a hypothesised NPS is chemically synthesised where participating laboratories are asked to reveal the NPS identity. Importantly, literature data about this unknown molecule is unavailable and participants are expected to use any data as a guide for their quest. During the 2024 exercise, we participated in this activity, and we were able to determine the identity of this theoretical molecule using multiple instruments. In this presentation, we demonstrate our strategy for identifying the unknown compound using NMR, LC-MS, FT-IR and elemental analysis. Moreover, we discuss some pitfalls that we encountered during this experiment. Finally, it is crucial for such analysis to implement a complementary analysis of instruments which can compile the scattered information into a complete structure for the hypothesised molecule. Publication History Article published online: 05 March 2026 © 2026. Thieme. All rights reserved. Georg Thieme Verlag KG Oswald-Hesse-Straße 50, 70469 Stuttgart, Germany