Table 3.
QSRR models describing the retention of each of four groups of chemically related compounds for Amide column based on Equations (1) and (2), where in Equation (1) the Bare Silica column is used as a reference column.
| Metabolites Chemical Group | MDs | Adjustable Parameters of Equation (2) | MDs/tR(R) | Adjustable Parameters of Equation (1) |
|---|---|---|---|---|
| Sugars | tpsaEfficiency | 13.07 ± 0.91 | tpsaEfficiency | 13.51 ± 0.94 |
| nHBAcc | 0.53 ± 0.06 | nHBAcc | 0.24 ± 0.23 | |
| tR(R) | 0.36 ± 0.17 | |||
| 0.7/2.1/1.0 1 | 0.6/1.9/0.9 1 | |||
| Amino acids | tpsaEfficiency | 6.86 ± 1.79 | tpsaEfficiency | 2.63 ± 0.47 |
| MinPartialCharge | −13.36 ± 1.87 | MinPartialCharge | 0.72 ± 0.77 | |
| nHBAcc | 0.76 ± 0.21 | nHBAcc | 0.11 ± 0.06 | |
| tR(R) | 0.95 ± 0.04 | |||
| 1.1/4.3/1.5 1 | 0.3/0.8/0.4 1 | |||
| MDEC.33 | 0.80 ± 0.25 | MDEC.33 | 0.39 ± 0.10 | |
| XLogP | −1.76 ± 0.33 | XLogP | −0.42 ± 0.17 | |
| khs.sNH2 | 5.47 ± 1.42 | khs.sNH2 | 0.26 ± 0.70 | |
| nHBAcc | 0.88 ± 0.26 | nHBAcc | −0.33 ± 0.15 | |
| tR(R) | 1.50 ± 0.10 | |||
| 2.8/8.4/1.8 1 | 0.4/1.5/0.6 1 | |||
| Nucleonic bases-nucleosides | tpsaEfficiency | 14.93 ± 1.21 | tpsaEfficiency | 7.24 ± 3.9 |
| tR(R) | 0.92 ± 0.45 | |||
| 2/4.2/2.4 1 | 1.7/3.1/2.1 1 |
1 Average absolute difference of experimental and calculated tR/Maximum absolute difference of experimental and calculated tR/Standard error of the estimate SEE.