Comparison of the predicted RT values with the experimental METLIN SMRT data not only gave a general idea of the RT relationship between the two datasets, but also confirmed the robustness of our final model and highlighted the quality of the experimental data (Figure ). As can be seen from the visualization of the results, the relationship between our predicted and METLIN SMRT experimental RT values was complex, which was likely due to the different gradient regimes in the experiments. Thus, the LC-MS gradient used to obtain our data set changes linearly throughout the run. On the contrary, the METLIN SMRT was obtained using two gradient modes. This is done to alleviate the dwell volume effect that leads to a higher resolution at the beginning of the chromatogram and a lower resolution at the end. As a result, longer LC-MS experiments require a steeper gradient change at the beginning and a slow gradient increase in the second part of the experiment. The differences in dwell volumes had additional rounding effects in the middle and at both ends of the RT scale. predicted RT values for the compounds appearing in both datasets. Black ellipses mark visual outliers, green and pink datapoints -"good" and "bad" data points were selected for experimental evaluation.