| # | 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 | 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 | |
| 3 | 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 | |
| 4 | 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 | |
| 5 | 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 | |
| 6 | 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 | |
| 7 | 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 | |
| 8 | Camphor ou Fruity ou Green ou Spicy |
Psi_i_1d < 66.891 et 12.833 < TIC3 < 42.75 et 0.799 < SpAD_A < 2.984 et 1.097 < VE3_Dz(Z) < 1.322 |
52.07 | 641 | 958 | 914 | |
| 9 | Camphor ou Fruity ou Green ou Spicy |
Psi_i_1d < 66.891 et 12.833 < TIC3 < 42.75 et 0.799 < SpAD_A < 2.984 et 1.097 < VE2_D/Dt < 1.322 |
52.07 | 641 | 958 | 914 | |
| 10 | Musk | 0.208 < X2v < 0.975 et 7.823 < SpAD_D/Dt < 8.877 ou 130.0 < SRW02 < 130.545 ou 2.967 < SpMaxA_H2 < 2.984 |
51.72 | 30 | 52 | 36 | |
| 11 | Citrus ou Fruity ou Spicy ou Violet |
1.584 < IC3 et 1.436 < SpAD_A < 2.984 et 2.996 < SM6_X < 6.865 et 0.475 < SM2_H2 < 0.604 |
51.04 | 562 | 747 | 916 | |
| 12 | 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 | |
| 13 | 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 | |
| 14 | Pineapple | 1.711 < IC1 < 1.772 et 9.061 < IC5 < 12.316 et 1.028 < VE2_X < 1.053 ou 1.943 < ChiA_Dt < 1.947 |
44.92 | 31 | 52 | 48 | |
| 15 | Ethereal ou Sour |
6.3 < D/Dtr11 < 30.0 et DECC < 0.0 et SpPos_X < 1.609 et ChiA_Dt < 1.252 |
41.39 | 89 | 169 | 135 | |
| 16 | Waxy | 0.209 < EE_Dt < 0.211 ou 0.15 < SM3_Dt < 0.178 et 0.226 < HDcpx < 0.25 et 1.81 < TIC5 < 2.262 |
40.74 | 33 | 63 | 51 | |
| 17 | Berry ou Fatty ou Herbaceous ou Woody |
ZM1MulPer < 11.0 et 1.298 < ChiA_Dt < 6.365 et 5.049 < VE3_Dt < 8.326 et 1.393 < VR2_Dz(Z) < 3.234 |
40.36 | 461 | 678 | 925 | |
| 18 | Ethereal | ChiA_Dt < 1.058 ou 0.631 < HyWi_Dt < 0.673 et 0.5 < IC1 < 2.324 et VR1_X < 0.42 |
40.0 | 80 | 144 | 136 | |
| 19 | Ethereal ou Green ou Musk ou Orange |
X% < 0.3 et 1.282 < IDET < 14.636 et 0.333 < S0K < 0.528 et IC1 < 2.324 |
39.52 | 317 | 565 | 554 | |
| 20 | Camphor ou Ethereal ou Floral ou Green |
1.707 < SpPos_H2 < 6.544 et 0.034 < SM5_Dt < 0.091 et 18.5 < J_D/Dt < 51.44 et 0.966 < VE2_D/Dt < 1.601 |
39.38 | 460 | 904 | 724 | |
| 21 | Camphor | 1.333 < Dz < 1.667 et 4.453 < H_Dt < 6.994 ou 85.007 < MWC05 < 85.163 ou 1.343 < SM5_Dz(Z) < 1.531 |
39.08 | 34 | 66 | 55 | |
| 22 | Minty | 7.669 < VE2_D < 7.682 ou 5.016 < VE3_Dt < 5.109 et 7.899 < SIC1 < 11.002 ou IDDE = 2.297 |
36.66 | 33 | 71 | 52 | |
| 23 | Minty | 7.669 < VE2_D < 7.682 ou 5.016 < J_H2 < 5.109 et 7.899 < SIC1 < 11.002 ou IDDE = 2.297 |
36.66 | 33 | 71 | 52 | |
| 24 | Minty | 7.669 < VE2_D < 7.682 ou 30.672 < J_D/Dt < 31.232 et 7.899 < SIC1 < 11.002 ou IDDE = 2.297 |
36.66 | 33 | 71 | 52 | |
| 25 | Woody | 0.569 < S0K < 0.655 et 0.484 < IC1 < 1.992 et 1.099 < SpPosLog_X < 5.557 ou 64.997 < SRW04 < 65.322 |
34.93 | 131 | 223 | 283 | |
| 26 | Oily | 9.0 < N% ou 32.997 < SRW04 < 36.997 et 0.167 < EE_Dt ou 1.151 < CID < 1.155 |
34.21 | 116 | 232 | 223 | |
| 27 | Berry ou Herbaceous ou Musk ou Vanilin |
S2K < 0.632 et 0.678 < IC1 < 2.859 et 9.648 < SpPosLog_D < 12.09 et 4.972 < SpAD_D/Dt < 9.377 |
33.88 | 327 | 468 | 824 | |
| 28 | Fatty | 9.888 < SM2_X < 9.931 ou 0.128 < SM3_Dt < 0.18 et 0.19 < X% < 0.283 ou 13.75 < X0v < 16.792 |
33.01 | 69 | 113 | 165 | |
| 29 | Balsamic | 60.82 < X2 < 62.297 ou 1.371 < VR1_X < 3.312 et 2.236 < piPC02 < 3.674 et 2.626 < WiA_Dz(Z) < 4.037 |
31.33 | 68 | 152 | 133 |
| Code | Description | Catégorie | Sous-catégorie | |
|---|---|---|---|---|
| Vindex | Balaban V index | Information indices | Basic descriptors | |
| VE3_Dt | logarithmic coefficient sum of the last eigenvector from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| EE_Dt | Estrada-like index (log function) from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| VE2_X | average coefficient of the last eigenvector from chi matrix | 2D matrix-based descriptors | Chi matrix (X) | |
| 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) | |
| IC5 | Information Content index (neighborhood symmetry of 5-order) | Information indices | Indices of neighborhood symmetry | |
| ZM1MulPer | first Zagreb index by multiplicative perturbation vertex degrees | Topological indices | Vertex degree-based indices | |
| 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 | |
| SM2_X | spectral moment of order 2 from chi matrix | 2D matrix-based descriptors | Chi matrix (X) | |
| IDDE | mean information content on the distance degree equality | Information indices | Basic descriptors | |
| SpMaxA_H2 | normalized leading eigenvalue from reciprocal squared distance matrix | 2D matrix-based descriptors | Reciprocal squared distance matrix (H2) | |
| VE3_Dz(Z) | logarithmic coefficient sum of the last eigenvector from Barysz matrix weighted by atomic number | 2D matrix-based descriptors | Barysz matrix weighted by atomic number (Dz(Z)) | |
| SIC1 | Structural Information Content index (neighborhood symmetry of 1-order) | Information indices | Indices of neighborhood symmetry | |
| X2v | valence connectivity index of order 2 | Connectivity indices | Kier-Hall molecular connectivity indices | |
| J_D/Dt | Balaban-like index from distance/detour matrix | 2D matrix-based descriptors | Distance / detour matrix (D/Dt) | |
| VR2_Dz(Z) | normalized Randic-like eigenvector-based index from Barysz matrix weighted by atomic number | 2D matrix-based descriptors | Barysz matrix weighted by atomic number (Dz(Z)) | |
| SM2_H2 | spectral moment of order 2 from reciprocal squared distance matrix | 2D matrix-based descriptors | Reciprocal squared distance matrix (H2) | |
| VE2_D | average coefficient of the last eigenvector from topological distance matrix | 2D matrix-based descriptors | Topological distance matrix (D) | |
| S2K | 2-path Kier alpha-modified shape index | Topological indices | Path/walk indices | |
| SM3_Dt | spectral moment of order 3 from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| SpAD_A | spectral absolute deviation from adjacency matrix | 2D matrix-based descriptors | Adjacency matrix (A) | |
| J_H2 | Balaban-like index from reciprocal squared distance matrix | 2D matrix-based descriptors | Reciprocal squared distance matrix (H2) | |
| DECC | eccentric | Topological indices | Distance-based indices | |
| ChiA_Dt | average Randic-like index 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) | |
| SpAD_D/Dt | spectral absolute deviation from distance/detour matrix | 2D matrix-based descriptors | Distance / detour matrix (D/Dt) | |
| BAC | Balaban centric index | Topological indices | Centric indices | |
| J_X | Balaban-like index from chi matrix | 2D matrix-based descriptors | Chi matrix (X) | |
| HyWi_Dt | hyper-Wiener-like index (log function) from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| Dz | Pogliani index | Topological indices | Vertex degree-based indices | |
| VR1_X | Randic-like eigenvector-based index from chi matrix | 2D matrix-based descriptors | Chi matrix (X) | |
| 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)) | |
| SM5_Dz(Z) | spectral moment of order 5 from Barysz matrix weighted by atomic number | 2D matrix-based descriptors | Barysz matrix weighted by atomic number (Dz(Z)) | |
| TIC5 | Total Information Content index (neighborhood symmetry of 5-order) | Information indices | Indices of neighborhood symmetry | |
| TIC3 | Total Information Content index (neighborhood symmetry of 3-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 | |
| SRW04 | self-returning walk count of order 4 | Walk and path counts | Self-returning walk counts | |
| MWC05 | molecular walk count of order 5 | Walk and path counts | Walk counts | |
| SRW02 | self-returning walk count of order 2 | Walk and path counts | Self-returning walk counts | |
| IDET | total information content on the distance equality | Information 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) | |
| X2 | connectivity index of order 2 | Connectivity indices | Kier-Hall molecular connectivity indices | |
| 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) | |
| Psi_i_1d | intrinsic state pseudoconnectivity index - type 1d | Topological indices | E-state indices | |
| SpMax_Dt | leading eigenvalue from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| SpPos_H2 | spectral positive sum from reciprocal squared distance matrix | 2D matrix-based descriptors | Reciprocal squared distance matrix (H2) | |
| X% | percentage of halogen atoms | Constitutional indices | Basic descriptors | |
| X0v | valence connectivity index of order 0 | Connectivity indices | Kier-Hall molecular connectivity indices | |
| S0K | Kier symmetry index | Information 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 | |
| SpPosLog_D | logarithmic spectral positive sum from topological distance matrix | 2D matrix-based descriptors | Topological distance matrix (D) |