Society of Forensic Toxicologists 2022 (SOFT)

Consolidating LC-MS/MS Method Conditions for the Analysis of Alcohol Metabolites, Barbiturates, and Drugs of Abuse

To simplify the analysis of alcohol metabolites, barbiturates, and drugs of abuse in urine, three different methods were developed for each analyte class using the same analytical column and mobile phase compositions. A panel of 136 ESI+/ESI- therapeutic drugs, drugs of abuse, and their metabolites, as well as biomarkers of alcohol consumption, were all analyzed using the same column and mobile phases. The ESI- panel, which includes barbiturates, is able to achieve partial resolution of amobarbital and pentobarbital, allowing labs to identify which barbiturate is present in their sample, which may eliminate the need for confirmatory testing. This work demonstrates that one LC-MS/MS setup is possible for the analysis of multiple panels. This allows for the user to simplify testing procedures, save time, and ultimately reduce costs.

The Development of a Virtual Liquid Chromatography Method Development Tool

The development and optimization of Liquid Chromatography (LC) separations can be time-consuming and costly, often requiring a number of steps including literature research, column selection, method scouting, method development, and method optimization. In an effort to eliminate these steps, an instrument-free, software modeling tool that gives users the ability to select compounds from a database and instantly model a separation on different column phases was developed. Optimization of the model can be performed while maintaining critical pair separations by adjusting for instrument/system effects (e.g., dwell volume and extra-column volume), mobile phase preferences, number of gradient steps, and more. The modeler delivers a fast, no-cost starting point. The initial database consists of a Drugs of Abuse (DoA) library containing approximately 250 compounds with plans to continually expand the utility. This free software modeling tool can be used to deliver a fast, no-cost starting point for method development and optimization. This novel, virtual method development software can be used by LC method developers, experts, and novices who either lack the time or expertise, to develop separations quickly and accurately. The modeler can improve turnaround time, increase throughput to existing methods, and offer an on-demand consultative user experience.