Professional Documents
Culture Documents
ICS Souvikdas JU
ICS Souvikdas JU
ICS Souvikdas JU
Stark, A., Seddon, K.R., 2007. Ionic liquids, in: Seidel, A. (Ed),vol 26, Wiley, New Jersey, 836920.
Why QSPR?
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Objectives
1.
2.
3.
Pyridinium
bromides,
Ammonium
bromides,
Imidazolium
bromides,
Benzimidazolium
bromides
Dataset division
Modified k-medoid
Test set
( 93compounds)
Training set
(283compounds)
GFA Spline
Best subset selection
Model
validation
Model
development
Partial least
squares
5 PLS models
Consensus model
7
Model:3
NNRS
ETA_EtaP_L
ETA_Shape_P
C-006
C-043
nCH2RX
nArCOOR
F07[C-N]-2
X4Av-0.111
5-F01[C-N]
Model:4
F01[C-N]
NNRS
ETA_EtaP_L
ETA_Shape_P
C-006
C-043
nCH2RX
nArCNO
F07[C-N]-2
X4Av-0.111
Model:5
NNRS
ETA_EtaP_L
ETA_Shape_P
C-006
C-043
nCH2RX
nArCNO
F07[C-N]-2
X4Av-0.111
5-F01[C-N]
R2= 0.612
Q2=0.584
R2pred= 0.617
Q2F2=0.615
LV= 6
R2= 0.619
Q2=0.590
R2pred= 0.614
Q2F2=0.611
LV= 8
R2= 0.619
Q2=0.589
R2pred= 0.611
Q2F2=0.609
LV= 7
R2= 0.617
Q2=0.590
R2pred= 0.610
Q2F2=0.608
LV= 7
R2= 0.617
Q2=0.590
R2pred= 0.607
Q2F2=0.604
LV= 7
Consensus model:
Q2=0.622
PLS Result:
R2pred= 0.617
10
Bad predictions:
MAE > (0.15 training set range ) OR MAE + 3 > (0.25 training set range)
Moderate predictions:
The predictions which do not fall under either of the above two conditions may be
considered as of moderate quality.
value denotes the standard deviation of the absolute error values for the test set data
11
Descriptors
Contribution
Meaning of descriptor
F01[C-N]
+ ve
NNRS
- ve
ETA_EtaP_L
- ve
ETA_Shape _P
+ ve
C-006
- ve
C-043
+ ve
nArCOOR
- ve
nArCNO
+ ve
F07[C-N]
+ ve
X4Av
+ ve
nCH2RX
+ ve
13
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