Application of a molecular networking approach for clinical and forensic toxicology exemplified in three cases involving 3-MeO-PCP, doxylamine, and chlormequat.
Drug Testing and Analysis January 8, 2019 S. Allard, Pierre-Marie Allard, I. Morel et al.
Untargeted toxicological screening faces challenges due to the vast number of molecules and new psychoactive substances (NPS). Molecular networking, a bioinformatic tool that organizes MS/MS data by spectral similarity without requiring prior knowledge of chemical composition, was applied to three clinical and forensic cases: a death by self-injection, a drug-facilitated assault, and an intoxication case. This approach allowed exploration and organization of spectral data, enabling structural information propagation and sample-to-sample comparison. The work demonstrates that molecular networking can complement conventional methods for identifying xenobiotics and elucidating NPS metabolism.