In a previous study, we have reported a staged approach to high-throughput purification methodology development for supporting design-make-test pipelines, where retention times measured with a shorter standard gradient method are used for identifying suitable gradients for longer final UHPLC purification methods . The experimental step of measuring a compound's retention time under the standard gradient method were replaced by predicted retention values to help identify ideal downstream purification conditions. However, the commercial solution for retention time modeling used in this prior study was unable to accurately model a similar high-throughput purification regiment for macrocyclic peptides.