Olfamining Rapport d'expérience

Informations générales
  • Algorithme : Redescription mining
  • Date de l'expérience : 03 nov. 2014 10:37:34
  • Qualités :
  • Propriétés physico-chimiques :

Redescriptions

Score de l'analyse : Moyenne des score des redescriptions.

Comment lire les redescriptions

# Qualités Propriétés physico-chimiques Score (en %) Support Support qualités Support propriétés
1 Fruity 3.0 < N% < 13.0
et 1.0 < nCsp2 < 4.0
et 2.0 < nR03
et 3.0 < nCar < 5.0
ou 7.0 < H% < 10.0
et 0.874 < Ui < 3.43
ou nRCOOH = 33.0
et 1.0 < nHet < 8.0
ou 6.24 < Sv < 6.244
ou nCs = 12.0
et 0.077 < X%
ou 23.0 < nC < 24.0
51.69 458 570 774
2 Floral 3.0 < nHet
ou nR03 = 1.0
et 9.0 < nCL < 27.0
et 1.141 < Ui < 3.889
ou 4.824 < Sv < 4.843
ou 11.0 < N% < 12.0
et 0.04 < X% < 0.263
ou MW = 143.2
et 18.0 < nAT < 70.0
40.58 375 476 823
3 Musk MW = 192.28
ou 3.593 < Ui
et 28.0 < nR=Cp < 56.0
et 2.339 < TPSA(Tot)
ou 5.0 < nCsp2
et 30.0 < nO < 50.0
39.34 24 52 33
4 Oily Sv < 6.009
et 38.0 < nAT
et 0.231 < X%
ou 140.25 < MW < 144.29
et 14.0 < nR=Cp < 25.0
ou Ui = 2.589
ou 1.269 < TPSA(Tot) < 1.287
33.42 120 232 247
5 Ethereal 130.16 < MW < 130.21
ou H% < 8.0
et nAT < 29.0
ou 2.089 < TPSA(Tot) < 2.107
et nArNHR < 3.0
ou 0.267 < X% < 0.269
et Ui < 2.502
ou 6.554 < Sv < 6.557
33.19 81 144 181
6 Green 4.772 < Sv < 6.71
et 2.0 < N% < 12.0
et 1.0 < nR03 < 3.0
et nCrt = 3.0
et 0.874 < Ui < 3.297
ou 120.21 < MW < 122.18
ou 53.0 < nAT < 54.0
ou nHet = 12.0
ou 1.0 < nR05
et 0.038 < X% < 0.273
et TPSA(Tot) < 3.011
ou 47.0 < nAB < 48.0
ou 4.0 < nArCOOR < 5.0
30.75 286 357 859
7 Herbaceous 144.29 < MW < 249.39
et 3.0 < nCar < 5.0
et 5.0 < nArOH
ou H% = 11.0
et 5.324 < Sv < 11.263
ou 53.0 < nR=Cp < 63.0
et 1.0 < nHet < 10.0
et 0.561 < Ui < 3.503
ou nBT < 0.0
ou N% = 12.0
ou 3.925 < TPSA(Tot)
et 16.0 < nCs
ou 2.0 < nR05
et 18.0 < nAT < 81.0
27.84 269 356 879
8 Woody H% = 15.5
ou X% < 0.083
ou 115.0 < nR=Cp < 117.0
ou 2.934 < TPSA(Tot) < 2.985
et 3.0 < nArOH < 4.0
26.19 132 223 413

Qualités

Fruity Ethereal Oily Woody Green Herbaceous Musk Floral

Propriétés physico-chimiques

Code Description Catégorie Sous-catégorie
nC number of Carbon atoms Constitutional indices Basic descriptors
nCL number of Chlorine atoms Constitutional indices Basic descriptors
nCar number of aromatic C(sp2) Functional group counts Basic descriptors
nHet number of heteroatoms Constitutional indices Basic descriptors
nRCOOH number of carboxylic acids (aliphatic) Functional group counts Basic descriptors
X% percentage of halogen atoms Constitutional indices Basic descriptors
nAT number of atoms Constitutional indices Basic descriptors
nCs number of total secondary C(sp3) Functional group counts Basic descriptors
nR=Cp number of terminal primary C(sp2) Functional group counts Basic descriptors
nArCOOR number of esters (aromatic) Functional group counts Basic descriptors
MW molecular weight Constitutional indices Basic descriptors
nArNHR number of secondary amines (aromatic) Functional group counts Basic descriptors
nBT number of bonds Constitutional indices Basic descriptors
nCsp2 number of sp2 hybridized Carbon atoms Constitutional indices Basic descriptors
nAB number of aromatic bonds Constitutional indices Basic descriptors
Ui unsaturation index Molecular properties Basic descriptors
H% percentage of H atoms Constitutional indices Basic descriptors
Sv sum of atomic van der Waals volumes (scaled on Carbon atom) Constitutional indices Basic descriptors
nO number of Oxygen atoms Constitutional indices Basic descriptors
N% percentage of N atoms Constitutional indices Basic descriptors
nCrt number of ring tertiary C(sp3) Functional group counts Basic descriptors
nR05 number of 5-membered rings Ring descriptors Basic descriptors
nArOH number of aromatic hydroxyls Functional group counts Basic descriptors
TPSA(Tot) topological polar surface area using N,O,S,P polar contributions Molecular properties Basic descriptors
nR03 number of 3-membered rings Ring descriptors Basic descriptors

Visualisations