Methods and systems for using machine-learning models to estimate peptide-retention time

Abstract

The present disclosure relates to a machine-learning computing system for training and running a machine-learning model to estimate peptide-retention time for a sample. The machine-learning model can be configured to process inputs that characterize an individual peptide and/or amino acids in the peptide and to output an estimated retention time within a liquid-chromatography column for the peptide. The machine-learning model can include an encoder-decoder model. The encoder and/or the decoder can include a neural network. A subset of peptides can then be identified that are associated with estimated retention times within a specific elution time period during which portion of the sample was eluted from a chromatography column, and mass-spectrometry data can be analyzed to determine which of the subset of peptides are present within the sample.