Open access
Aug 2026
FastRet: Fast and Simple Retention Time Prediction in Liquid Chromatography
FastRet, an R package predicting RTs using Least Absolute Shrinkage and Selection Operator (LASSO) and Boosted Regression Trees (BRT) on molecular descriptors, showed competitive performance for de novo prediction and superior performance in low-data transfer scenarios, while generalizing to 14 external data sets.
F. Fadil, T. Schmidt, Christian Amesoeder et al.
· Journal of Chemical Informat... · 0 citations