Generic and accurate prediction of retention times in liquid chromatography by post-projection calibration.

ABSTRACT: Retention time predictions from molecule structures in liquid chromatography (LC) are increasingly used in MS-based targeted and untargeted analyses, providing supplementary evidence for molecule annotation and reducing experimental measurements. Nevertheless, different LC setups (e.g., differences in gradient, column, and/or mobile phase) give rise to many prediction models that can only accurately predict retention times for a specific chromatographic method (CM). Here, a generic and accurate method is present to predict retention times across different CMs, by introducing the concept of post-projection calibration. This concept builds on the direct projections of retention times between different CMs and uses 35 external calibrants to eliminate the impact of LC setups on projection accu

SUBMITTER: Zhang Y 

PROVIDER: S-EPMC10923921 | biostudies-literature | 2024 Mar

REPOSITORIES: biostudies-literature