Tox395_
MDF Size: 131328
dy2=0.57135306122449
r2(aAmrKQt) =
0.7151
dx2=5797.5953173725
y = -4.1438+8.3949e-3*aAmrKQt
| Mol
| aAmrKQt
| Y_pred
| Y
| Y_est
|
| t01
| 142.26
| -2.9495
| -3.39
| -2.9118
|
| t03
| 172.15
| -2.6986
| -2.3
| -2.7469
|
| t04
| 112.56
| -3.1988
| -2.38
| -3.2622
|
| t05
| 193.91
| -2.5159
| -2.73
| -2.4802
|
| t06
| 46.421
| -3.7541
| -3.59
| -3.7795
|
| t07
| 41.741
| -3.7933
| -3.71
| -3.8073
|
| t08
| 79.025
| -3.4803
| -3.67
| -3.4617
|
| t09
| 37.928
| -3.8253
| -4.45
| -3.7153
|
| t10
| 340.77
| -1.2830
| -1.41
| -1.0078
|
| t11
| 103.08
| -3.2784
| -3.12
| -3.2911
|
| t12
| 88.931
| -3.3972
| -3.75
| -3.3659
|
| t13
| 117.03
| -3.1613
| -3.42
| -3.1415
|
| t14
| 97.175
| -3.3280
| -2.62
| -3.3868
|
| t15
| 74.912
| -3.5149
| -3.64
| -3.5020 |
r2(Y,Y_PRED) = 0.7151
r2(Y,Y_EST) =
0.6487
r2 = 0.9577
id = 9
Indices = 2
Molecules = 14
r2(lsMrSQg) =
0.059637261435307; dx2=16.191780379439
r2(ASPrVQg) = 0.003498487605804;
dx2=57.785521321126
y = -7.1767e-1+2.2505e-1*lsMrSQg+9.8706e-2*ASPrVQg
| Mol
| lsMrSQg
| ASPrVQg
| Y_pred
| Y
| Y_est
|
| t01
| -11.944
| 1.7143
| -3.2364
| -3.39
| -3.2102
|
| t03
| -9.8667
| 7.0614
| -2.2411
| -2.3
| -2.2255
|
| t04
| -15.117
| 16.583
| -2.4829
| -2.38
| -2.5039
|
| t05
| -11.785
| 9.0691
| -2.4747
| -2.73
| -2.4339
|
| t06
| -16.549
| 7.0253
| -3.7485
| -3.59
| -3.7699
|
| t07
| -24.939
| 27.293
| -3.6362
| -3.71
| -3.5302
|
| t08
| -15.538
| 3.9882
| -3.8208
| -3.67
| -3.8468
|
| t09
| -21.706
| 12.918
| -4.3275
| -4.45
| -4.2726
|
| t10
| -12.824
| 20.139
| -1.6158
| -1.41
| -1.7770
|
| t11
| -12.577
| 1.3247
| -3.4173
| -3.12
| -3.4709
|
| t12
| -13.178
| 9.3878e-2
| -3.6741
| -3.75
| -3.6564
|
| t13
| -12.662
| 2.1593
| -3.3541
| -3.42
| -3.3438
|
| t14
| -12.634
| 11.104
| -2.4649
| -2.62
| -2.4410
|
| t15
| -18.040
| 11.079
| -3.6840
| -3.64
| -3.6901 |
r2(Y,Y_PRED) = 0.9577468416369
r2(Y,Y_EST) =
0.9284
r2 = 0.9568
id = 10
Indices = 2
Molecules = 14
r2(lNMrSQg) =
0.0039561150920173; dx2=18.234972792653
r2(ASPrVQg) = 0.003498487605804;
dx2=57.785521321126
y = -1.5750+2.0588e-1*lNMrSQg+9.2984e-2*ASPrVQg
| Mol
| lNMrSQg
| ASPrVQg
| Y_pred
| Y
| Y_est
|
| t01
| -9.0148
| 1.7143
| -3.2715
| -3.39
| -3.2515
|
| t03
| -6.6126
| 7.0614
| -2.2798
| -2.3
| -2.2748
|
| t04
| -11.873
| 16.583
| -2.4774
| -2.38
| -2.4975
|
| t05
| -8.6119
| 9.0691
| -2.5047
| -2.73
| -2.4704
|
| t06
| -13.633
| 7.0253
| -3.7285
| -3.59
| -3.7467
|
| t07
| -22.374
| 27.293
| -3.6435
| -3.71
| -3.5475
|
| t08
| -12.314
| 3.9882
| -3.7393
| -3.67
| -3.7503
|
| t09
| -19.142
| 12.918
| -4.3147
| -4.45
| -4.2555
|
| t10
| -8.7116
| 20.139
| -1.4959
| -1.41
| -1.5765
|
| t11
| -9.9846
| 1.3247
| -3.5074
| -3.12
| -3.5786
|
| t12
| -9.8809
| 9.3878e-2
| -3.6005
| -3.75
| -3.5668
|
| t13
| -9.0872
| 2.1593
| -3.2450
| -3.42
| -3.2173
|
| t14
| -10.060
| 11.104
| -2.6136
| -2.62
| -2.6129
|
| t15
| -15.597
| 11.079
| -3.7559
| -3.64
| -3.7738 |
r2(Y,Y_PRED) = 0.95682974302853
r2(Y,Y_EST) =
0.9343
r2 = 0.9559
id = 11
Indices = 2
Molecules = 14
r2(lNMrEQg) =
4.6465823523662e-05; dx2=6.9243771983673
r2(ASPrVQg) = 0.003498487605804;
dx2=57.785521321126
y = -1.5979+3.3684e-1*lNMrEQg+9.466e-2*ASPrVQg
| Mol
| lNMrEQg
| ASPrVQg
| Y_pred
| Y
| Y_est
|
| t01
| -5.4597
| 1.7143
| -3.2746
| -3.39
| -3.2551
|
| t03
| -4.2083
| 7.0614
| -2.3469
| -2.3
| -2.3576
|
| t04
| -7.1790
| 16.583
| -2.4463
| -2.38
| -2.4604
|
| t05
| -5.2398
| 9.0691
| -2.5043
| -2.73
| -2.4699
|
| t06
| -8.3239
| 7.0253
| -3.7367
| -3.59
| -3.7561
|
| t07
| -13.757
| 27.293
| -3.6482
| -3.71
| -3.5585
|
| t08
| -7.4764
| 3.9882
| -3.7387
| -3.67
| -3.7496
|
| t09
| -11.694
| 12.918
| -4.3140
| -4.45
| -4.2545
|
| t10
| -5.4115
| 20.139
| -1.5143
| -1.41
| -1.6096
|
| t11
| -5.9914
| 1.3247
| -3.4906
| -3.12
| -3.5584
|
| t12
| -5.9069
| 9.3878e-2
| -3.5786
| -3.75
| -3.5403
|
| t13
| -5.5455
| 2.1593
| -3.2614
| -3.42
| -3.2363
|
| t14
| -5.8943
| 11.104
| -2.5322
| -2.62
| -2.5201
|
| t15
| -9.6239
| 11.079
| -3.7908
| -3.64
| -3.8154 |
r2(Y,Y_PRED) = 0.95591759919215
r2(Y,Y_EST) =
0.9326
r2 = 0.9559
id = 7
Indices = 2
Molecules = 14
r2(liMrSQg) =
0.00010685628935148; dx2=15.869415697806
r2(ASPrVQg) = 0.003498487605804;
dx2=57.785521321126
y = -1.2937+2.2349e-1*liMrSQg+9.5534e-2*ASPrVQg
| Mol
| liMrSQg
| ASPrVQg
| Y_pred
| Y
| Y_est
|
| t01
| -9.4598
| 1.7143
| -3.2440
| -3.39
| -3.2193
|
| t03
| -7.3818
| 7.0614
| -2.2688
| -2.3
| -2.2610
|
| t04
| -12.632
| 16.583
| -2.5325
| -2.38
| -2.5624
|
| t05
| -9.2204
| 9.0691
| -2.4879
| -2.73
| -2.4501
|
| t06
| -13.984
| 7.0253
| -3.7478
| -3.59
| -3.7692
|
| t07
| -22.231
| 27.293
| -3.6546
| -3.71
| -3.5740
|
| t08
| -13.053
| 3.9882
| -3.8299
| -3.67
| -3.8579
|
| t09
| -18.998
| 12.918
| -4.3054
| -4.45
| -4.2431
|
| t10
| -9.8286
| 20.139
| -1.5663
| -1.41
| -1.6982
|
| t11
| -10.179
| 1.3247
| -3.4420
| -3.12
| -3.5004
|
| t12
| -10.613
| 9.3878e-2
| -3.6566
| -3.75
| -3.6352
|
| t13
| -10.023
| 2.1593
| -3.3274
| -3.42
| -3.3130
|
| t14
| -9.9267
| 11.104
| -2.4514
| -2.62
| -2.4249
|
| t15
| -15.332
| 11.079
| -3.6618
| -3.64
| -3.6650 |
r2(Y,Y_PRED) = 0.95587947777564
r2(Y,Y_EST) =
0.9300
r2 = 0.9551
id = 8
Indices = 2
Molecules = 14
r2(lIMrSQg) =
0.00010685628935148; dx2=15.823653288571
r2(ASPrVQg) = 0.003498487605804;
dx2=57.785521321126
y = -1.2720+2.2382e-1*lIMrSQg+9.56e-2*ASPrVQg
| Mol
| lIMrSQg
| ASPrVQg
| Y_pred
| Y
| Y_est
|
| t01
| -9.5469
| 1.7143
| -3.2449
| -3.39
| -3.2203
|
| t03
| -7.4688
| 7.0614
| -2.2685
| -2.3
| -2.2607
|
| t04
| -12.719
| 16.583
| -2.5334
| -2.38
| -2.5634
|
| t05
| -9.3004
| 9.0691
| -2.4866
| -2.73
| -2.4485
|
| t06
| -14.064
| 7.0253
| -3.7481
| -3.59
| -3.7696
|
| t07
| -22.300
| 27.293
| -3.6539
| -3.71
| -3.5725
|
| t08
| -13.140
| 3.9882
| -3.8317
| -3.67
| -3.8601
|
| t09
| -19.067
| 12.918
| -4.3046
| -4.45
| -4.2420
|
| t10
| -9.9340
| 20.139
| -1.5701
| -1.41
| -1.7047
|
| t11
| -10.275
| 1.3247
| -3.4451
| -3.12
| -3.5040
|
| t12
| -10.693
| 9.3878e-2
| -3.6563
| -3.75
| -3.6348
|
| t13
| -10.097
| 2.1593
| -3.3254
| -3.42
| -3.3108
|
| t14
| -9.9957
| 11.104
| -2.4476
| -2.62
| -2.4205
|
| t15
| -15.401
| 11.079
| -3.6598
| -3.64
| -3.6628 |
r2(Y,Y_PRED) = 0.95506709180023
r2(Y,Y_EST) =
0.9286
| var
| id
| r2
| r2cv(loo)
| r2-r2cv(loo)
| CrossCor
|
| 2
| 9
| 0.9577468416369
| 0.92843714015057
| 0.029309701486326
| 0.37829
|
| 2
| 10
| 0.95682974302853
| 0.93432737978774
| 0.022502363240787
| 0.34111
|
| 2
| 11
| 0.95591759919215
| 0.9325757477056
| 0.023341851486553
| 0.35244
|
| 2
| 7
| 0.95587947777564
| 0.9300360015972
| 0.025843476178437
| 0.35822
|
| 2
| 8
| 0.95506709180023
| 0.92859528993867
| 0.026471801861557
| 0.35885
|
| 1
| 0
| 0.71510919121572
| 0.64869120376465
| 0.066417987451066
|