BöckerlabAug 12, 2025
Retention time prediction is dead, long live retention order index prediction! https://bio.informatik.uni-jena.de/2025/08/retention-time-prediction-is-dead-long-live-retention-order-index-prediction/ #retentiontime #liquidchromatography #LC
Retention time prediction is dead, long live retention order index prediction! | Lehrstuhl Bioinformatik Jena

We just solved a problem that I never wanted to solve: That is, transferable retention time prediction of small molecules. They say that the best king is someone who does not want to be king; so maybe, the best problem solver is someone who does not want to solve the problem? Not sure about that.

BöckerlabDec 28, 2024
Times are changing but order matters: Transferable prediction of small molecule liquid chromatography retention times
https://bio.informatik.uni-jena.de/2024/12/times-are-changing-but-order-matters/
#LCMS #RetentionTime #chromatograpy #bioinformatics #cheminformatics
Times are changing but order matters | Lehrstuhl Bioinformatik Jena

Our preprint Times are changing but order matters: Transferable prediction of small molecule liquid chromatography retention times is finally available on chemRxiv! Congratulations to Fleming and all authors. In short, we show that prediction of retention times is a somewhat ill-posed problem, as retention times vary substantially even for nominally identical condition. Next, we show