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. Users can 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.
The primary objective of this study was to use a chromatographic modeling tool to develop effective LC-MS/MS methods for various NPS compounds, including synthetic opioids, designer benzodiazepines, synthetic cathinones, synthetic cannabinoids, and toxic adulterants.
The online chromatogram modeling tool successfully developed methods for NPS compounds. Developing the methods using the virtual chromatography tool was completed in under ten minutes per method, and based on the acceptance criteria as defined, each NPS method was successfully transferred from the virtual model to an LC-MS/MS instrument.
