Unsupervised optimization of heart-cut and comprehensive 2D-LC separations (Bob Pirok, MDCW 2023)

• 🎤 Presenter: Tijmen Bos¹, Jim Boelrijk², Stef Molenaar², Dwight Stoll³, Bob Pirok²´³ (¹Vrije Universiteit Amsterdam, Amsterdam, Netherlands. ²University of Amsterdam, Amsterdam, Netherlands. ³Gustavus Adolphus College, Saint Peter, USA)

💡 Book in your calendar: 15th Multidimensional Chromatography Workshop (MDCW) January 2024

15th Multidimensional Chromatography (MDC) Workshop 2024

Abstract

One and two-dimensional liquid chromatography (LC) technology is making remarkable advancements, however the number of potential users remains lagging behind for 2D separations. A prime obstacle for large-scale usage is the considerable investment needed for method development and data processing. Automation in any step of the method development reduces the required investment.

Recently a comprehensive, modular, closed-loop and interpretive algorithm for automated LC method development for complex samples of unknown composition was developed. The idea of these computer platforms is that they can directly and iteratively program the LC with new method parameters obtained from previous raw experimental data until convergence of a specified objective function was reached. Using peak tracking, multi-start regression, retention modelling and Bayesian optimization, such algorithms are capable to automate the selection of several method parameters.

This presentation will discuss the current challenges to scale this automated method development technology to heart-cut and comprehensive 2D-LC separations.