Table 1 Identification of principal conformers by RCPCA with the entry 29 (an example) after limiting the explanation coverage to 80%
Conformer Id | Factor 1 | Factor 2 | Factor 3 | Factor 4 |
|---|---|---|---|---|
(Cumulative explanatory power) | 49.4% | 66.0% | 74.4% | 81.7% |
1 | 0.166 | −0.107 | −0.040 | −0.012 |
… | … | … | … | … |
16 | 0.246 | −0.448 | −0.673 | 0.396 |
17 | −0.179 | −0.028 | −0.014 | 0.014 |
18 | 0.073 | 0.136 | −0.156 | −0.171 |
… | … | … | … | … |
23 | 0.053 | 0.467 | −0.236 | 0.032 |
24 | 0.173 | 0.004 | 0.081 | 0.084 |
25 | 0.166 | 0.008 | 0.033 | 0.034 |
… | … | … | … | … |
34 | −0.120 | 0.282 | 0.051 | 0.433 |
35 | 0.198 | 0.163 | −0.012 | −0.043 |
36 | −0.002 | 0.010 | 0.287 | 0.271 |
37 | −0.182 | −0.068 | −0.145 | −0.087 |
38 | 0.203 | 0.063 | 0.021 | −0.018 |
… | … | … | … | … |