Novel psychoactive substances (NPS) have created a challenge for toxicology laboratories. New NPS are constantly disappearing as fast as they emerge, making it difficult to stay on top of which compounds are necessary to add to laboratory testing scopes. The development and optimization of liquid chromatography (LC) separations is time-consuming and costly, often requiring several steps, including literature research, column selection, method scouting, method development, and method optimization.
To alleviate the burden of sacrificing instrument uptime, labor, and materials, an instrument-free software modeling tool was developed to include a comprehensive drugs of abuse (DoA) library. This online tool allows users to obtain optimized separations while maintaining critical pair resolution by adjusting parameters, such as column dimension, mobile phase, gradient programs, and more for almost 300 compounds, including the 38 newly added NPS drugs.
To verify the ability of the modeler to develop methods for NPS, three methods were developed and optimized using the chromatogram modeler for the following NPS subclasses: 1) synthetic opioids and toxic adulterants, 2) designer benzodiazepines, and 3) stimulants and synthetic cannabinoids. All methods utilized a Raptor Biphenyl 100 x 2.1, 2.7 μm column, and based on the defined acceptance criteria, each NPS method was successfully transferred from the virtual model to an LC-MS/MS instrument.
As NPS continue to proliferate the illicit drug market, the burden of adding these compounds to laboratory testing scopes becomes the obligation of LC method developers. Utilizing tools such as a virtual chromatography modeler can help method developers deal with the challenges these emerging compounds present.
