🎉 We are happy to announce that our paper “Times are changing but order matters: transferable prediction of small-molecule liquid chromatography retention times” is now published in Nature Methods (Nature Portfolio).
🗞️ Press release (in German): https://www.uni-jena.de/445566/wann-kommt-das-molekuel-aus-der-saeule
How does it work?
In our method, we leverage a two-step approach:
1️⃣ First, we predict a robust retention order index directly from the molecular structures and chromatographic parameters.
2️⃣ Then, we map this index to absolute retention times using only a small set of anchor compounds.
💡 This allows us to predict retention times even for entirely new chromatographic setups and novel compounds!
💻 Try it yourself:
The software and source code can be found on our GitHub: https://lnkd.in/eG_e3wQf
We also have a web app running: https://lnkd.in/eaxRQmjs
Congratulations to Fleming Kretschmer and Sebastian Böcker, as well as Michael Witting and Dr. Eva-Maria Harrieder! 🙌
#Metabolomics #LiquidChromatography #RetentionTimePrediction #MassSpectrometry
