rez_Q2_Edita2013

#specifiskumo qsar:
> library(cvq2)
> #qsar_SUM_test_pred_values ~ qsarSUM$K[test]
> x<-cbind(qsar_SUM_test_pred_values, qsarSUM$K[test])
> colnames(x)[2]<-"y"
> qsar_12_SUM_q2<-cvq2(x)
> print(qsar_12_SUM_q2)

---- CALL ----
cvq2(modelData = x)

---- RESULTS ----

-- MODEL CALIBRATION (linear regression)
#Elements: 	10

mean (observed): 	-4.2670
mean (predicted): 	-4.2670
rmse (nu = 0): 		 1.6795
r^2: 			 0.5767

-- PREDICTION PERFORMANCE (cross validation)
#Runs: 				1
#Groups: 			10
#Elements Training Set: 	9
#Elements Test Set: 		1

mean (observed): 	-4.2670
mean (predicted): 	-4.3131
rmse (nu = 1): 		 2.1451
q^2: 			 0.4966
> #qsar_12_13_test_pred_values ~ qsar12_13$K[test]
> x<-cbind(qsar_12_13_test_pred_values, qsar12_13$K[test])
> colnames(x)[2]<-"y"
> qsar_12_13_q2<-cvq2(x)
> print(qsar_12_13_q2)

---- CALL ----
cvq2(modelData = x)

---- RESULTS ----

-- MODEL CALIBRATION (linear regression)
#Elements: 	10

mean (observed): 	-1.3760
mean (predicted): 	-1.3760
rmse (nu = 0): 		 0.4300
r^2: 			 0.7121

-- PREDICTION PERFORMANCE (cross validation)
#Runs: 				1
#Groups: 			10
#Elements Training Set: 	9
#Elements Test Set: 		1

mean (observed): 	-1.3760
mean (predicted): 	-1.3248
rmse (nu = 1): 		 0.5860
q^2: 			 0.6102
> x<-cbind(qsar_12_7_test_pred_values, qsar12_7$K[test])
> colnames(x)[2]<-"y"
> qsar_12_7_q2<-cvq2(x)
> print(qsar_12_7_q2)

---- CALL ----
cvq2(modelData = x)

---- RESULTS ----

-- MODEL CALIBRATION (linear regression)
#Elements: 	10

mean (observed): 	-0.9170
mean (predicted): 	-0.9170
rmse (nu = 0): 		 0.4796
r^2: 			 0.4929

-- PREDICTION PERFORMANCE (cross validation)
#Runs: 				1
#Groups: 			10
#Elements Training Set: 	9
#Elements Test Set: 		1

mean (observed): 	-0.9170
mean (predicted): 	-0.9298
rmse (nu = 1): 		 0.6152
q^2: 			 0.3918
> x<-cbind(qsar_12_6_test_pred_values, qsar12_6$K[test])
> colnames(x)[2]<-"y"
> qsar_12_6_q2<-cvq2(x)
> print(qsar_12_6_q2)

---- CALL ----
cvq2(modelData = x)

---- RESULTS ----

-- MODEL CALIBRATION (linear regression)
#Elements: 	10

mean (observed): 	0.5510
mean (predicted): 	0.5510
rmse (nu = 0): 		0.2692
r^2: 			0.4188

-- PREDICTION PERFORMANCE (cross validation)
#Runs: 				1
#Groups: 			10
#Elements Training Set: 	9
#Elements Test Set: 		1

mean (observed): 	0.5510
mean (predicted): 	0.5326
rmse (nu = 1): 		0.3338
q^2: 			0.3485
> x<-cbind(qsar_12_2_test_pred_values, qsar12_2$K[test])
> colnames(x)[2]<-"y"
> qsar_12_2_q2<-cvq2(x)
> print(qsar_12_2_q2)

---- CALL ----
cvq2(modelData = x)

---- RESULTS ----

-- MODEL CALIBRATION (linear regression)
#Elements: 	10

mean (observed): 	-1.3530
mean (predicted): 	-1.3530
rmse (nu = 0): 		 0.4083
r^2: 			 0.5788

-- PREDICTION PERFORMANCE (cross validation)
#Runs: 				1
#Groups: 			10
#Elements Training Set: 	9
#Elements Test Set: 		1

mean (observed): 	-1.3530
mean (predicted): 	-1.2966
rmse (nu = 1): 		 0.6133
q^2: 			 0.3071
> x<-cbind(qsar_12_1_test_pred_values, qsar12_1$K[test])
> colnames(x)[2]<-"y"
> qsar_12_1_q2<-cvq2(x)
> print(qsar_12_1_q2)

---- CALL ----
cvq2(modelData = x)

---- RESULTS ----

-- MODEL CALIBRATION (linear regression)
#Elements: 	10

mean (observed): 	-1.1740
mean (predicted): 	-1.1740
rmse (nu = 0): 		 0.3822
r^2: 			 0.7867

-- PREDICTION PERFORMANCE (cross validation)
#Runs: 				1
#Groups: 			10
#Elements Training Set: 	9
#Elements Test Set: 		1

mean (observed): 	-1.1740
mean (predicted): 	-1.1523
rmse (nu = 1): 		 0.4649
q^2: 			 0.7700


#is atskiru modeliu:


> library(cvq2)
> x<-cbind(CA12_1_sp, CA12_1_exprm)
> colnames(x)[2]<-"y"
> qsar_12_1_q2<-cvq2(x)
> print(qsar_12_1_q2)

---- CALL ----
cvq2(modelData = x)

---- RESULTS ----

-- MODEL CALIBRATION (linear regression)
#Elements: 	10

mean (observed): 	-1.1742
mean (predicted): 	-1.1742
rmse (nu = 0): 		 0.4437
r^2: 			 0.7114

-- PREDICTION PERFORMANCE (cross validation)
#Runs: 				1
#Groups: 			10
#Elements Training Set: 	9
#Elements Test Set: 		1

mean (observed): 	-1.1742
mean (predicted): 	-1.2306
rmse (nu = 1): 		 0.5885
q^2: 			 0.6299
> x<-cbind(CA12_2_sp, CA12_2_exprm)
> colnames(x)[2]<-"y"
> qsar_12_2_q2<-cvq2(x)
> print(qsar_12_2_q2)

---- CALL ----
cvq2(modelData = x)

---- RESULTS ----

-- MODEL CALIBRATION (linear regression)
#Elements: 	10

mean (observed): 	-1.3528
mean (predicted): 	-1.3528
rmse (nu = 0): 		 0.5509
r^2: 			 0.2316

-- PREDICTION PERFORMANCE (cross validation)
#Runs: 				1
#Groups: 			10
#Elements Training Set: 	9
#Elements Test Set: 		1

mean (observed): 	-1.3528
mean (predicted): 	-1.3474
rmse (nu = 1): 		 0.6524
q^2: 			 0.2144
> x<-cbind(CA12_6_sp, CA12_6_exprm)
> colnames(x)[2]<-"y"
> qsar_12_6_q2<-cvq2(x)
> x
       CA12_6_sp         y
 [1,] 0.40085651 0.2602451
 [2,] 0.86519246 1.1383461
 [3,] 0.82996789 0.5436340
 [4,] 0.78429634 0.5436340
 [5,] 0.31184019 0.2139666
 [6,] 0.65888150 0.5038341
 [7,] 0.46799993 0.9806948
 [8,] 0.48120229 0.9697760
 [9,] 0.07967699 0.3733971
[10,] 0.58739670 0.0000000
> print(qsar_12_6_q2)

---- CALL ----
cvq2(modelData = x)

---- RESULTS ----

-- MODEL CALIBRATION (linear regression)
#Elements: 	10

mean (observed): 	0.5528
mean (predicted): 	0.5528
rmse (nu = 0): 		0.3287
r^2: 			0.1291

-- PREDICTION PERFORMANCE (cross validation)
#Runs: 				1
#Groups: 			10
#Elements Training Set: 	9
#Elements Test Set: 		1

mean (observed): 	0.552753
mean (predicted): 	0.543742
rmse (nu = 1): 		0.411300
q^2: 			0.005908
> x<-cbind(CA12_7_sp, CA12_7_exprm)
> colnames(x)[2]<-"y"
> qsar_12_7_q2<-cvq2(x)
> print(qsar_12_7_q2)

---- CALL ----
cvq2(modelData = x)

---- RESULTS ----

-- MODEL CALIBRATION (linear regression)
#Elements: 	10

mean (observed): 	-0.9167
mean (predicted): 	-0.9167
rmse (nu = 0): 		 0.4787
r^2: 			 0.4933

-- PREDICTION PERFORMANCE (cross validation)
#Runs: 				1
#Groups: 			10
#Elements Training Set: 	9
#Elements Test Set: 		1

mean (observed): 	-0.9167
mean (predicted): 	-0.9308
rmse (nu = 1): 		 0.6245
q^2: 			 0.3714
> x<-cbind(CA12_13_sp, CA12_13_exprm)
> colnames(x)[2]<-"y"
> qsar_12_13_q2<-cvq2(x)
> print(qsar_12_13_q2)

---- CALL ----
cvq2(modelData = x)

---- RESULTS ----

-- MODEL CALIBRATION (linear regression)
#Elements: 	10

mean (observed): 	-1.3761
mean (predicted): 	-1.3761
rmse (nu = 0): 		 0.4435
r^2: 			 0.6936

-- PREDICTION PERFORMANCE (cross validation)
#Runs: 				1
#Groups: 			10
#Elements Training Set: 	9
#Elements Test Set: 		1

mean (observed): 	-1.3761
mean (predicted): 	-1.3645
rmse (nu = 1): 		 0.5460
q^2: 			 0.6614
> x<-cbind(CA12_SUM_sp, CA12_SUM_exprm)
> colnames(x)[2]<-"y"
> qsar_12_SUM_q2<-cvq2(x)
> print(qsar_12_SUM_q2)

---- CALL ----
cvq2(modelData = x)

---- RESULTS ----

-- MODEL CALIBRATION (linear regression)
#Elements: 	10

mean (observed): 	-4.2670
mean (predicted): 	-4.2670
rmse (nu = 0): 		 1.7739
r^2: 			 0.5278

-- PREDICTION PERFORMANCE (cross validation)
#Runs: 				1
#Groups: 			10
#Elements Training Set: 	9
#Elements Test Set: 		1

mean (observed): 	-4.2670
mean (predicted): 	-4.0944
rmse (nu = 1): 		 2.3380
q^2: 			 0.4021