Researchers develop new tool for analytical chemistry retention time prediction

Researchers from Friedrich Schiller University Jena, in collaboration with the Helmholtz Zentrum München and the Technical University of Munich, have developed a new method to address a long-standing challenge in analytical chemistry. The team, led by bioinformatician Prof. Dr. Sebastian Böcker, introduced a tool in the journal ‘Nature Methods’ designed to improve the prediction of retention times in liquid chromatography.

In complex biological samples such as blood or bacterial cultures, identifying small molecules known as metabolites—including drugs, toxins, and natural products—is essential. Liquid chromatography separates these substances by passing them through a column, where they emerge at different times. However, predicting exactly when a molecule will emerge has been difficult because retention times are highly sensitive to experimental variables, such as solvent, pH, temperature, and even minor technical changes in the equipment.