Retention time prediction to facilitate molecularstructure identification with tandem mass spectrometry
Patrik Friedlos, Lilian Gasser, Eliza Harris
The paper evaluates machine learning methods for predicting hydrophobicity as a proxy for retention time in tandem mass spectrometry, finding that ensemble methods and multitask learning improve generalization.
bioRxiv · Oct 19, 2022 · PreprintBioinformatics