Analytical Chemistry and Chromatography · Method evaluation

Can AI predict when molecules come out of a lab column?

Paper: Times are changing but order matters: transferable prediction of small-molecule liquid chromatography retention times
Kretschmer et al. · Nature Methods 2026 · doi.org/10.1038/s41592-026-03243-2

Watch in the feed

What the trailer says

Can AI predict when molecules come out of a lab column? Times shift between machines, but order mostly holds. A new method predicts order first, then times. In a tougher test, it beat top methods on five of six datasets.

AI-assisted summary with an AI voice, not reviewed by the authors. Made from the paper under its CC BY licence. Read the paper before relying on a finding. Keywords: retention time prediction, small molecule separation, liquid chromatography, retention order, reversed-phase liquid chromatography, chromatographic conditions.