Instrument-independent chemometric models for rapid, calibration-free NPS isomer differentiation from mass spectral GC-MS data.

Chemometric analysis of mass spectral data for the purpose of differentiating positional isomers of novel psychoactive substances has seen a substantial increase in popularity in recent years. However, the process of generating a large and robust dataset for chemometric isomer identification is time consuming and impractical for forensic laboratories. To begin to address this problem, three sets of ortho/meta/para positional ring isomers (fluoroamphetamine (FA), fluoromethamphetamine (FMA), and methylmethcathinone (MMC)) were analyzed using multiple GC-MS instruments at three distinct laboratories.

Utilization of Machine Learning for the Differentiation of Positional NPS Isomers with Direct Analysis in Real Time Mass Spectrometry.

The differentiation of positional isomers is a well established analytical challenge for forensic laboratories. As more novel psychoactive substances (NPSs) are introduced to the illicit drug market, robust yet efficient methods of isomer identification are needed. Although current literature suggests that Direct Analysis in Real Time-Time-of-Flight mass spectrometry (DART-ToF) with in-source collision induced dissociation (is-CID) can be used to differentiate positional isomers, it is currently unclear whether this capability extends to positional isomers whose only structural difference is the precise location of a single substitution on an aromatic ring.