Statistics
Assessment of performance and error metrics (in minutes) for RT prediction models for existing chromatographic methods (CMs) used in the RT-Pred server.
| CM Name | Size of Dataset | Training R2 | Training MAE | Training MedAE | Training RMSE | Testing R2 | Testing MAE | Testing MedAE | Testing RMSE | |Void Volume| | |Retained| | % Void volume + retained compounds | 3 State Classification Accuracy |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| AjsUoB | 953 | 0.98 | 0.16 | 0 | 0.33 | 0.97 | 0.17 | 0 | 0.41 | 208 | 5 | 22.35 | 0.97 |
| Fem_Long | 418 | 0.99 | 1.31 | 0.68 | 2.16 | 0.98 | 1.66 | 0.51 | 2.69 | 84 | 6 | 21.53 | 0.96 |
| Fem_Lipids | 70 | 0.98 | 0.61 | 0.1 | 0.98 | 0.95 | 1.09 | 1.15 | 1.5 | 9 | 4 | 18.57 | 0.97 |
| Life_Old | 193 | 0.95 | 0.15 | 0.1 | 0.23 | 0.92 | 0.18 | 0.06 | 0.31 | 32 | 1 | 17.1 | 0.89 |
| Life_New | 184 | 0.87 | 0.32 | 0.09 | 0.54 | 0.88 | 0.34 | 0.18 | 0.5 | 31 | 1 | 17.39 | 0.95 |
| RIKEN | 470 | 0.85 | 0.5 | 0.09 | 1.15 | 0.91 | 0.4 | 0 | 0.98 | 154 | 1 | 32.98 | 0.87 |
| Eawag_XBridgeC18 | 363 | 0.96 | 0.51 | 0.3 | 0.79 | 0.9 | 0.9 | 0.76 | 1.26 | 17 | 2 | 5.23 | 0.96 |
| BfG_Nts_RP1 | 912 | 0.99 | 0.28 | 0.19 | 0.41 | 0.93 | 0.78 | 0.44 | 1.11 | 7 | 3 | 1.1 | 1 |
| Hilic_BDD_2 | 592 | 0.97 | 0.51 | 0.14 | 1.03 | 0.92 | 0.67 | 0 | 1.56 | 180 | 3 | 30.91 | 0.91 |
| UniToyama_Atlantis | 143 | 0.97 | 0.68 | 0.52 | 0.92 | 0.86 | 1.52 | 0.54 | 2.38 | 2 | 2 | 2.8 | 0.94 |
| BDD_C18 | 671 | 0.98 | 0.19 | 0 | 0.48 | 0.97 | 0.2 | 0 | 0.48 | 345 | 6 | 52.31 | 0.93 |
| RPMMFDA | 1676 | 0.98 | 0.18 | 0.12 | 0.27 | 0.93 | 0.37 | 0.24 | 0.58 | 75 | 7 | 4.89 | 0.98 |
| SNU_RIKEN_POS | 672 | 0.96 | 0.29 | 0.21 | 0.43 | 0.94 | 0.35 | 0.26 | 0.52 | 36 | 10 | 6.85 | 0.89 |
| UFZ_Phenomenex | 394 | 0.97 | 0.78 | 0.37 | 1.27 | 0.91 | 1.5 | 0.49 | 2.32 | 12 | 6 | 4.57 | 0.97 |
| MTBLS87 | 147 | 0.9 | 0.85 | 0.49 | 1.37 | 0.8 | 1.11 | 0.78 | 1.78 | 6 | 2 | 5.44 | 1 |
| KI_GIAR_zic_Hilic_pH2_7 | 538 | 0.97 | 0.32 | 0.15 | 0.52 | 0.9 | 0.61 | 0.2 | 1.06 | 48 | 5 | 9.85 | 0.93 |
| Meister zic-pHilic | 295 | 0.89 | 0.56 | 0.32 | 0.89 | 0.87 | 0.75 | 0.54 | 1.02 | 32 | 5 | 12.54 | 0.9 |
| AjsTestF | 995 | 0.96 | 0.29 | 0.1 | 0.56 | 0.91 | 0.43 | 0.06 | 0.86 | 183 | 17 | 20.1 | 0.85 |
| IJM_TEST | 349 | 0.97 | 0.45 | 0.16 | 0.8 | 0.89 | 1.11 | 0.69 | 1.74 | 7 | 3 | 2.87 | 1 |
| IPB_Halle | 82 | 0.96 | 0.34 | 0.16 | 0.55 | 0.93 | 0.48 | 0.35 | 0.71 | 6 | 1 | 8.54 | 1 |
| Average ± Standard Deviation | 505 ± 616 | 0.95 ± 0.01 | 0.46 ± 0.13 | 0.22 ± 0.11 | 0.78 ± 0.16 | 0.91 ± 0.03 | 0.73 ± 0.22 | 0.36 ± 0.25 | 1.19 ± 0.21 | 73.7 ± 90.3 | 4.5 ± 3.71 | 14.9 ± 12.86 | 0.94 ± 0.04 |