A: PLS equation |
PLS components |
PLS coefficient (s.e.)a |
Component-1 |
-0.234 (0.025) |
Component-2 |
0.207 (0.039) |
Component-3 |
-0.079 (0.039) |
Component-4 |
0.149(0.072) |
Constant |
7.423 |
B: MLR-like PLS equation |
S. No. |
Descriptor |
MLR-like coefficient (f.c.)b |
Order |
1 |
S3K |
0.500(0.077) |
8 |
2 |
CIC1 |
-0.060(-0.008) |
13 |
3 |
SEigZ |
0.038(0.005) |
14 |
4 |
SEigm |
0.023(0.003) |
15 |
5 |
BELv6 |
0.523(0.086) |
6 |
6 |
BELe1 |
-0.268(-0.042) |
12 |
7 |
BELp6 |
0.496(0.083) |
7 |
8 |
GGI3 |
-0.623(-0.093) |
4 |
9 |
ATS5m |
0.414(0.060) |
10 |
10 |
MATS4m |
0.909(0.110) |
3 |
11 |
nCs |
0.313(0.044) |
11 |
12 |
nNR2 |
-0.745(-0.114) |
2 |
13 |
C-006 |
0.689(0.089) |
5 |
14 |
C-025 |
-0.837(-0.122) |
1 |
15 |
N-075 |
0.294(0.063) |
9 |
|
Constant |
6.276 |
|
C: PLS regression statistics |
Values |
n |
40 |
r |
0.883 |
s |
0.392 |
F |
31.081 |
q2LOO |
0.709 |
q2L5O |
0.710 |
r2Test |
0.771 |
aRegression coefficient of PLS factor and its standard error. bCoefficients of MLRlike
PLS equation in terms of descriptors for their original values; f.c. is fraction
contribution of regression coefficient, computed from the normalized regression
coefficients obtained from the autoscaled (zero mean and unit s.d.) data |