Table 1. Statistics of method comparison for octane conformation dataset.
Distances of data points to the linear regression (see Figure 10) were calculated. Statistics and slopes/intercepts of these distances are shown. Kurtosis shown is not relative to a Gaussian distribution.
| Distance Statistic | AJD v USR | AJD v PMI | PMI v USR |
|---|---|---|---|
| Intercept | −0.0927 | −0.2578 | 0.3026 |
| Slope | 1.0451 | 0.9819 | 0.7299 |
| Mean Distance | 0.0961 | 0.0979 | 0.1222 |
| Median Distance | 0.0888 | 0.0843 | 0.1152 |
| STD Distance | 0.0656 | 0.0738 | 0.0785 |
| Kurtosis Distance | 2.6858 | 4.0209 | 3.2227 |