Table 2.
Number of predicted RTs from each model reported within a RT window, as a % of the total chromatographic run time. Total run time is 45 min.
| Number of predicted RTs found within window of experimental RTs |
|||
|---|---|---|---|
| RT window (± % of total 45-min run, ± min) |
EPI SuiteTM logP | ACD/ChromGenius | OPERA-RT |
| Training Set (n = 78) | |||
| ± 5% (2.25 min) | 19 | 36 | 36 |
| ± 10% (4.50 min) | 39 | 56 | 63 |
| ± 15% (6.75 min) | 59 | 70 | 74 |
| ± 20% (9.00 min) | 70 | 76 | 76 |
| Test Set (n = 19) | |||
| ± 5% (2.25 min) | 3 | 9 | 7 |
| ± 10% (4.50 min) | 10 | 17 | 15 |
| ± 15% (6.75 min) | 17 | 19 | 18 |
| ± 20% (9.00 min) | 18 | 19 | 19 |