Expanding the Utility of a Virtual Method Development Tool

The development and optimization of Liquid Chromatography (LC) separations can be time consuming and costly, often requiring many steps including literature research, column scouting, method development, and method optimization. To reduce cost and save time, an instrument-free software modeling tool was developed. This allows users to select compounds from a database and instantly model a separation by adjusting parameters such as instrument/system effects (dwell and extra column volume), temperature, and mobile phase additives. The modeler delivers a fast, no-cost starting point. Previous utility has been demonstrated for the virtual development of a methods for the analysis of drugs of abuse (DoA). Since the initial release, the tool has been expanded to include additional libraries for per- and polyfluorinated substances (PFAS) and cannabinoids. There is constant expansion to the DoA library, including novel psychoactive substances (NPS) and other trending compounds as they emerge. New parameters now include changes in mobile phase B composition, concentration adjustments for mobile phase additives, and multi-step optimization. Methods were developed within the software to generate virtual chromatograms, and these method conditions were used to set up the instrument for analysis. To assess the accuracy of the modeler, experiments comparing compound retention time values between experimental and modeled data were conducted. To determine the software’s ability to model separations, acceptance criteria was chosen based on a retention time window of ±15 seconds and was selected to represent half of a typical MRM window. Results show that this virtual tool can be used across a variety of analyte classes to develop methods quickly and accurately. This novel, virtual method development tool can improve turnaround time, increase throughput to existing methods, offer an on-demand consultative user experience, as well as a greener solution for method development.