| # | Qualités | Propriétés physico-chimiques | Score (en %) | Support | Support qualités | Support propriétés | |
|---|---|---|---|---|---|---|---|
| 1 | Fruity ou Herbaceous ou Waxy ou Woody |
S2K < 0.5 et 0.552 < IC1 et 3.296 < SM6_X < 7.407 et 1.379 < WiA_Dz(Z) < 4.143 |
63.9 | 901 | 1022 | 1289 | |
| 2 | Camphor ou Fruity ou Herbaceous ou Woody |
4.787 < Sv < 9.079 et ZM2V < 0.0 et ON1V < 7.0 et 2.917 < MPC02 < 9.5 |
60.62 | 870 | 1015 | 1290 | |
| 3 | Fruity ou Oily ou Spicy ou Woody |
1.0 < nHet < 8.0 et S2K < 0.625 et 1.584 < IC3 < 5.066 et 7.505 < CIC5 < 9.083 |
57.46 | 793 | 980 | 1193 | |
| 4 | Fruity ou Oily ou Spicy ou Woody |
1.0 < nHet < 8.0 et S2K < 0.625 et 1.584 < IC3 < 5.066 et 2.005 < TIC5 < 3.583 |
57.46 | 793 | 980 | 1193 | |
| 5 | Citrus ou Fruity ou Leafy ou Woody |
2.0 < piPC02 < 4.95 et 1.254 < IVDE < 13.479 et 1.099 < J_X < 4.745 et 0.537 < SpMax_Dt < 0.778 |
57.05 | 732 | 861 | 1154 | |
| 6 | Fruity ou Herbaceous ou Vanilin ou Waxy |
0.114 < X% < 0.314 et 0.075 < Vindex < 0.225 et 3.296 < SM6_X < 7.4 et 1.031 < VE2_D/Dt < 1.658 |
56.8 | 693 | 894 | 1019 | |
| 7 | Citrus ou Fruity ou Spicy ou Woody |
0.85 < CID < 1.497 et 0.75 < X2A et 1.425 < SpAD_A < 2.984 et 2.996 < SM6_X < 7.123 |
53.5 | 671 | 895 | 1030 | |
| 8 | Fruity ou Gassy ou Herbaceous ou Waxy |
0.19 < HDcpx < 0.302 et 0.075 < Vindex < 0.172 et 1.773 < TIC5 < 3.315 et 1.379 < SpAD_A < 3.447 |
52.51 | 637 | 909 | 941 | |
| 9 | Citrus ou Fruity ou Spicy ou Violet |
0.85 < CID < 1.497 et 1.584 < IC3 < 4.779 et 1.429 < SpAD_A < 3.025 et 0.235 < ChiA_Dt < 3.132 |
52.42 | 594 | 747 | 980 | |
| 10 | Fruity | 0.202 < HDcpx < 0.224 ou 3.301 < IC3 < 4.862 et 2.9 < D/Dtr11 < 25.0 et 1.436 < SpAD_A < 3.041 |
52.41 | 467 | 570 | 788 | |
| 11 | Anisic ou Fruity |
3.8 < D/Dtr11 < 25.0 et 121.471 < BAC et 1.429 < SpAD_A < 3.041 et SpPos_X < 4.633 |
50.72 | 454 | 597 | 752 | |
| 12 | Anisic ou Citrus ou Fruity ou Violet |
3.0 < N% < 13.0 et 2.3 < D/Dtr11 < 25.0 et 1.099 < SpDiam_L < 3.219 et SpPos_X < 4.515 |
50.2 | 498 | 670 | 820 | |
| 13 | Floral ou Medicinal ou Minty ou Oily |
0.463 < X2v et 0.029 < Yindex < 0.101 et 7.424 < Chi_D < 8.921 et 0.994 < VE2_D/Dt < 1.505 |
46.8 | 571 | 754 | 1037 | |
| 14 | Floral ou Medicinal ou Minty ou Winey |
1.703 < IDDE < 15.693 et Yindex < 0.101 et 0.447 < IC1 < 2.318 et 0.349 < SpPosA_Dt < 1.831 |
46.24 | 573 | 672 | 1140 | |
| 15 | Caramelic ou Floral ou Minty ou Nut |
0.447 < SM2_H2 < 0.504 et 0.287 < SM4_H2 < 0.391 et 1.554 < H_Dt < 8.211 et 0.994 < VE2_D/Dt < 1.683 |
45.89 | 481 | 629 | 900 | |
| 16 | Floral | 2.0 < D/Dtr11 < 3.3 ou 2.944 < SpPosLog_X et 0.079 < VR1_H2 < 0.111 ou 0.118 < SM5_Dt < 0.126 |
41.71 | 370 | 476 | 781 |
| Code | Description | Catégorie | Sous-catégorie | |
|---|---|---|---|---|
| Vindex | Balaban V index | Information indices | Basic descriptors | |
| VR1_H2 | Randic-like eigenvector-based index from reciprocal squared distance matrix | 2D matrix-based descriptors | Reciprocal squared distance matrix (H2) | |
| SM4_H2 | spectral moment of order 4 from reciprocal squared distance matrix | 2D matrix-based descriptors | Reciprocal squared distance matrix (H2) | |
| IVDE | mean information content on the vertex degree equality | Information indices | Basic descriptors | |
| SM5_Dt | spectral moment of order 5 from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| H_Dt | Harary-like index from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| IC3 | Information Content index (neighborhood symmetry of 3-order) | Information indices | Indices of neighborhood symmetry | |
| N% | percentage of N atoms | Constitutional indices | Basic descriptors | |
| IC1 | Information Content index (neighborhood symmetry of 1-order) | Information indices | Indices of neighborhood symmetry | |
| IDDE | mean information content on the distance degree equality | Information indices | Basic descriptors | |
| X2v | valence connectivity index of order 2 | Connectivity indices | Kier-Hall molecular connectivity indices | |
| SM2_H2 | spectral moment of order 2 from reciprocal squared distance matrix | 2D matrix-based descriptors | Reciprocal squared distance matrix (H2) | |
| S2K | 2-path Kier alpha-modified shape index | Topological indices | Path/walk indices | |
| SpAD_A | spectral absolute deviation from adjacency matrix | 2D matrix-based descriptors | Adjacency matrix (A) | |
| ChiA_Dt | average Randic-like index from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| SpPosA_Dt | normalized spectral positive sum from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| SpPos_X | spectral positive sum from chi matrix | 2D matrix-based descriptors | Chi matrix (X) | |
| BAC | Balaban centric index | Topological indices | Centric indices | |
| Chi_D | Randic-like index from topological distance matrix | 2D matrix-based descriptors | Topological distance matrix (D) | |
| ON1V | overall modified Zagreb index of order 1 by valence vertex degrees | Topological indices | Vertex degree-based indices | |
| J_X | Balaban-like index from chi matrix | 2D matrix-based descriptors | Chi matrix (X) | |
| SpDiam_L | spectral diameter from Laplace matrix | 2D matrix-based descriptors | Laplace matrix (L) | |
| WiA_Dz(Z) | average Wiener-like index from Barysz matrix weighted by atomic number | 2D matrix-based descriptors | Barysz matrix weighted by atomic number (Dz(Z)) | |
| Yindex | Balaban Y index | Information indices | Basic descriptors | |
| TIC5 | Total Information Content index (neighborhood symmetry of 5-order) | Information indices | Indices of neighborhood symmetry | |
| CIC5 | Complementary Information Content index (neighborhood symmetry of 5-order) | Information indices | Indices of neighborhood symmetry | |
| nHet | number of heteroatoms | Constitutional indices | Basic descriptors | |
| Sv | sum of atomic van der Waals volumes (scaled on Carbon atom) | Constitutional indices | Basic descriptors | |
| CID | Randic ID number | Walk and path counts | ID numbers | |
| D/Dtr11 | distance/detour ring index of order 11 | Ring descriptors | Basic descriptors | |
| SM6_X | spectral moment of order 6 from chi matrix | 2D matrix-based descriptors | Chi matrix (X) | |
| SpPosLog_X | logarithmic spectral positive sum from chi matrix | 2D matrix-based descriptors | Chi matrix (X) | |
| VE2_D/Dt | average coefficient of the last eigenvector from distance/detour matrix | 2D matrix-based descriptors | Distance / detour matrix (D/Dt) | |
| SpMax_Dt | leading eigenvalue from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| X2A | average connectivity index of order 2 | Connectivity indices | Kier-Hall molecular connectivity indices | |
| ZM2V | second Zagreb index by valence vertex degrees | Topological indices | Vertex degree-based indices | |
| MPC02 | molecular path count of order 2 (Gordon-Scantlebury index) | Walk and path counts | Path counts | |
| X% | percentage of halogen atoms | Constitutional indices | Basic descriptors | |
| HDcpx | graph distance complexity index (log function) | Information indices | Basic descriptors | |
| piPC02 | molecular multiple path count of order 2 | Walk and path counts | Multiple path counts |