Additional Data from: Machine Learning for Enhanced Identification Probability in RPLC/HRMS Non-Targeted Workflows

§  Additional file 1

A spreadsheet with a list of compounds used to train the pre-trained model, the molecular fingerprint-to-retention time index (MF-to-RTI) model.

§  Additional file 2

A spreadsheet with a list of pre-selected cumulative neutral loss (CNL) masses-of-interest and their corresponding quantities.

§  Additional file 3

A spreadsheet with a list of compounds and their corresponding quantities of tandem mass spectra used for training the cumulative neutral loss-to-retention time index (CNL-to-RTI) model.

§  Additional file 4

A spreadsheet with a list of true RTI values of compound calibrants used in Model 1’s training and testing with publicly available MS/MS spectra, accompanying the predicted values from Models 1 and 2, and the RTI error from their true values.