Method Development for PFAS Analysis Using a Virtual Method Development Tool

Development and optimization of liquid chromatography (LC) separations can be time-consuming and costly, often requiring many steps, including literature research, column selection, method scouting, development, and optimization. To mitigate instrument downtime for the method development process, reduce costs, and save time, an instrument-free software modeling tool was developed. This free software allows users to select compounds from a database and instantly model separations by adjusting parameters, such as instruments/system effects (dwell and extra column volume); temperature; and mobile phase additives. To deliver a fast, no-cost starting point. The current PFAS library contains 57 PFAS compounds and three bile acids, encompassing most analytes for major methods. This work demonstrates how selected methods were virtually developed and transferred to an LC-MS/MS. To determine the software’s ability to model separations, acceptance criteria was chosen based on a retention time window of ±15 seconds, selected to represent half a typical MRM window. Results show this virtual tool can be used to develop PFAS methods quickly and accurately with an improved turnaround time, optimize existing methods for the addition of new PFAS compounds, offer an on-demand consultative user experience, and greener solutions for method development.