diff options
Diffstat (limited to 'inst/doc')
25 files changed, 1579 insertions, 98 deletions
diff --git a/inst/doc/KinGUI/A_DFOP_report_detailed.txt b/inst/doc/KinGUI/A_DFOP_report_detailed.txt new file mode 100644 index 0000000..242c1e7 --- /dev/null +++ b/inst/doc/KinGUI/A_DFOP_report_detailed.txt @@ -0,0 +1,86 @@ +Project:
+Testsystem:
+Comment: NA
+
+KinGUI Version: 1.1
+
+Input Data: C:\Documents and Settings\jranke\My Documents\R\mkin.BerliOS\R_packages\kinfit\trunk\inst\doc\KinGUI\A_KinGUI.txt
+
+# =================================
+# Results of the kinetic evaluation
+# =================================
+
+# ---------------------------------
+# Initial values
+# ---------------------------------
+ Initial Value Lower Bound Upper Bound
+ Parent_M(0): 100.0000 0.0000 Inf
+ Parent_k1: 0.1000 0.0000 Inf
+ Parent_k2: 0.0100 0.0000 Inf
+ Parent_g: 0.5000 0.0000 Inf
+ Sink_M(0): 0.0000 0.0000 Inf
+
+# ---------------------------------
+# Chi2 error estimation
+# ---------------------------------
+ Parent Sink All
+ Number of data sets: 8 0 8
+ Number of parameters: 4 0 4
+ Degrees of Freedom: 4 0 4
+
+ Parent Sink All
+
+ RMSE: 7.4470 NaN 7.4470
+ Chi2Sigma: 4.8354 NaN 4.8354
+ Chi2Err%: 9.6603 NaN 9.6603
+
+# ---------------------------------
+# Parameter estimation
+# ---------------------------------
+
+ Degrees of Freedom: 4
+ Parameter Estimate Lower CI Upper CI St.Dev Prob > t
+ Parent_k1 0.0371<-1000.0000 >1000.0000 799.1761 0.5000
+ Parent_k2 0.0372<-1000.0000 >1000.0000 736.5327 0.5000
+ Parent_g 0.4787<-1000.0000 >1000.0000 >1000.0000 0.5000
+ Parent_FFS 1.0000
+ Parent_M(0) 109.0548 91.3583 126.7513 6.3738
+ Sink_M(0) 0.0000
+
+# ---------------------------------
+# DT50 and DT90 values
+# ---------------------------------
+ Parent Sink
+ DT50: 18.6534 NaN
+ DT90: 61.9654 NaN
+ Kinetic model: dfop sink
+
+# ---------------------------------
+# Additional Statistics
+# ---------------------------------
+# Correlation and R-square of predicted vs. measured data
+ Parent Sink All
+ EF: 0.9845 NaN 0.9845
+ R-square: 0.9857 NaN 0.9857
+
+# Correlation matrix of parameters
+ Parent_k1 Parent_k2 Parent_g Parent_M
+ Parent_k1 1.0000 1.0000 1.0000 0.3572
+ Parent_k2 1.0000 1.0000 1.0000 0.3605
+ Parent_g 1.0000 1.0000 1.0000 0.3588
+ Parent_M 0.3572 0.3605 0.3588 1.0000
+
+# ---------------------------------
+# Measured vs. predicted values
+# ---------------------------------
+ Time Compartment Parent Compartment Sink
+ measured predicted residual measured predicted residual
+ 0.0 101.2400 109.0548 -7.8148 NaN 0.0000 NaN
+ 3.0 99.2700 97.5507 1.7193 NaN 11.5041 NaN
+ 7.0 90.1100 84.0772 6.0328 NaN 24.9776 NaN
+ 14.0 72.1900 64.8204 7.3696 NaN 44.2344 NaN
+ 30.0 29.7100 35.7686 -6.0586 NaN 73.2862 NaN
+ 62.0 5.9800 10.8915 -4.9115 NaN 98.1634 NaN
+ 90.0 1.5400 3.8479 -2.3079 NaN 105.2069 NaN
+ 118.0 0.3900 1.3594 -0.9694 NaN 107.6954 NaN
+
diff --git a/inst/doc/KinGUI/A_FOMC_report_detailed.txt b/inst/doc/KinGUI/A_FOMC_report_detailed.txt new file mode 100644 index 0000000..2b14a22 --- /dev/null +++ b/inst/doc/KinGUI/A_FOMC_report_detailed.txt @@ -0,0 +1,83 @@ +Project:
+Testsystem:
+Comment: NA
+
+KinGUI Version: 1.1
+
+Input Data: C:\Documents and Settings\jranke\My Documents\R\mkin.BerliOS\R_packages\kinfit\trunk\inst\doc\KinGUI\A_KinGUI.txt
+
+# =================================
+# Results of the kinetic evaluation
+# =================================
+
+# ---------------------------------
+# Initial values
+# ---------------------------------
+ Initial Value Lower Bound Upper Bound
+ Parent_M(0): 100.0000 0.0000 Inf
+ Parent_alpha: 1.0000 0.0000 Inf
+ Parent_beta: 10.0000 0.0000 Inf
+ Sink_M(0): 0.0000 0.0000 Inf
+
+# ---------------------------------
+# Chi2 error estimation
+# ---------------------------------
+ Parent Sink All
+ Number of data sets: 8 0 8
+ Number of parameters: 3 0 3
+ Degrees of Freedom: 5 0 5
+
+ Parent Sink All
+
+ RMSE: 6.9610 NaN 6.9610
+ Chi2Sigma: 4.6781 NaN 4.6781
+ Chi2Err%: 9.3462 NaN 9.3462
+
+# ---------------------------------
+# Parameter estimation
+# ---------------------------------
+
+ Degrees of Freedom: 5
+ Parameter Estimate Lower CI Upper CI St.Dev Prob > t
+ Parent_alpha 26.0717 -467.3094 519.4528 191.9336 0.4486
+ Parent_beta 682.1168<-1000.0000 >1000.0000 >1000.0000 0.4500
+ Parent_FFS 1.0000
+ Parent_M(0) 109.4699 95.0742 123.8656 5.6002
+ Sink_M(0) 0.0000
+
+# ---------------------------------
+# DT50 and DT90 values
+# ---------------------------------
+ Parent Sink
+ DT50: 18.3781 NaN
+ DT90: 62.9832 NaN
+ Kinetic model: fomc sink
+
+# ---------------------------------
+# Additional Statistics
+# ---------------------------------
+# Correlation and R-square of predicted vs. measured data
+ Parent Sink All
+ EF: 0.9831 NaN 0.9831
+ R-square: 0.9845 NaN 0.9845
+
+# Correlation matrix of parameters
+ Parent_alpha Parent_beta Parent_M
+ Parent_alpha 1.0000 0.9998 -0.4272
+ Parent_beta 0.9998 1.0000 -0.4364
+ Parent_M -0.4272 -0.4364 1.0000
+
+# ---------------------------------
+# Measured vs. predicted values
+# ---------------------------------
+ Time Compartment Parent Compartment Sink
+ measured predicted residual measured predicted residual
+ 0.0 101.2400 109.4699 -8.2299 NaN 0.0000 NaN
+ 3.0 99.2700 97.6350 1.6350 NaN 11.8349 NaN
+ 7.0 90.1100 83.8862 6.2238 NaN 25.5837 NaN
+ 14.0 72.1900 64.4547 7.7353 NaN 45.0152 NaN
+ 30.0 29.7100 35.6410 -5.9310 NaN 73.8288 NaN
+ 62.0 5.9800 11.3304 -5.3504 NaN 98.1395 NaN
+ 90.0 1.5400 4.3252 -2.7852 NaN 105.1447 NaN
+ 118.0 0.3900 1.7087 -1.3187 NaN 107.7612 NaN
+
diff --git a/inst/doc/KinGUI/A_HS_report_detailed.txt b/inst/doc/KinGUI/A_HS_report_detailed.txt new file mode 100644 index 0000000..9cc5aee --- /dev/null +++ b/inst/doc/KinGUI/A_HS_report_detailed.txt @@ -0,0 +1,86 @@ +Project:
+Testsystem:
+Comment: NA
+
+KinGUI Version: 1.1
+
+Input Data: C:\Documents and Settings\jranke\My Documents\R\mkin.BerliOS\R_packages\kinfit\trunk\inst\doc\KinGUI\A_KinGUI.txt
+
+# =================================
+# Results of the kinetic evaluation
+# =================================
+
+# ---------------------------------
+# Initial values
+# ---------------------------------
+ Initial Value Lower Bound Upper Bound
+ Parent_M(0): 100.0000 0.0000 Inf
+ Parent_k1: 0.1000 0.0000 Inf
+ Parent_k2: 0.0100 0.0000 Inf
+ Parent_tb: 3.0000 0.0000 Inf
+ Sink_M(0): 0.0000 0.0000 Inf
+
+# ---------------------------------
+# Chi2 error estimation
+# ---------------------------------
+ Parent Sink All
+ Number of data sets: 8 0 8
+ Number of parameters: 4 0 4
+ Degrees of Freedom: 4 0 4
+
+ Parent Sink All
+
+ RMSE: 3.1728 NaN 3.1728
+ Chi2Sigma: 2.0601 NaN 2.0601
+ Chi2Err%: 4.1158 NaN 4.1158
+
+# ---------------------------------
+# Parameter estimation
+# ---------------------------------
+
+ Degrees of Freedom: 4
+ Parameter Estimate Lower CI Upper CI St.Dev Prob > t
+ Parent_k1 0.0049 -0.0365 0.0464 0.0149 0.3785
+ Parent_k2 0.0461 0.0357 0.0565 0.0037 1.2e-004
+ Parent_tb 5.7617 -0.4681 11.9916 2.2438 0.0311
+ Parent_FFS 1.0000
+ Parent_M(0) 100.9820 92.1729 109.7910 3.1728
+ Sink_M(0) 0.0000
+
+# ---------------------------------
+# DT50 and DT90 values
+# ---------------------------------
+ Parent Sink
+ DT50: 20.1783 NaN
+ DT90: 55.0878 NaN
+ Kinetic model: hs sink
+
+# ---------------------------------
+# Additional Statistics
+# ---------------------------------
+# Correlation and R-square of predicted vs. measured data
+ Parent Sink All
+ EF: 0.9972 NaN 0.9972
+ R-square: 0.9973 NaN 0.9973
+
+# Correlation matrix of parameters
+ Parent_k1 Parent_k2 Parent_tb Parent_M
+ Parent_k1 1.0000 0.0024 0.8460 0.7018
+ Parent_k2 0.0024 1.0000 0.2691 0.0013
+ Parent_tb 0.8460 0.2691 1.0000 0.3820
+ Parent_M 0.7018 0.0013 0.3820 1.0000
+
+# ---------------------------------
+# Measured vs. predicted values
+# ---------------------------------
+ Time Compartment Parent Compartment Sink
+ measured predicted residual measured predicted residual
+ 0.0 101.2400 100.9820 0.2580 NaN 0.0000 NaN
+ 3.0 99.2700 99.4947 -0.2247 NaN 1.4873 NaN
+ 7.0 90.1100 92.6989 -2.5889 NaN 8.2831 NaN
+ 14.0 72.1900 67.1302 5.0598 NaN 33.8518 NaN
+ 30.0 29.7100 32.1041 -2.3941 NaN 68.8779 NaN
+ 62.0 5.9800 7.3425 -1.3625 NaN 93.6394 NaN
+ 90.0 1.5400 2.0194 -0.4794 NaN 98.9626 NaN
+ 118.0 0.3900 0.5554 -0.1654 NaN 100.4266 NaN
+
diff --git a/inst/doc/KinGUI/A_KinGUI.txt b/inst/doc/KinGUI/A_KinGUI.txt index f42b72c..419b0dc 100644 --- a/inst/doc/KinGUI/A_KinGUI.txt +++ b/inst/doc/KinGUI/A_KinGUI.txt @@ -1,13 +1,13 @@ -Version: 1.1 -Project: -Testsystem: -Comment: NA -t parent -0 101.24 -3 99.27 -7 90.11 -14 72.19 -30 29.71 -62 5.98 -90 1.54 -118 0.39 +Version: 1.1
+Project:
+Testsystem:
+Comment: NA
+t parent
+0 101.24
+3 99.27
+7 90.11
+14 72.19
+30 29.71
+62 5.98
+90 1.54
+118 0.39
diff --git a/inst/doc/KinGUI/A_SFO_report_detailed.txt b/inst/doc/KinGUI/A_SFO_report_detailed.txt new file mode 100644 index 0000000..98e5979 --- /dev/null +++ b/inst/doc/KinGUI/A_SFO_report_detailed.txt @@ -0,0 +1,80 @@ +Project:
+Testsystem:
+Comment: NA
+
+KinGUI Version: 1.1
+
+Input Data: C:\Documents and Settings\jranke\My Documents\R\mkin.BerliOS\R_packages\kinfit\trunk\inst\doc\KinGUI\A_KinGUI.txt
+
+# =================================
+# Results of the kinetic evaluation
+# =================================
+
+# ---------------------------------
+# Initial values
+# ---------------------------------
+ Initial Value Lower Bound Upper Bound
+ Parent_M(0): 100.0000 0.0000 Inf
+ Parent_k: 0.1000 0.0000 Inf
+ Sink_M(0): 0.0000 0.0000 Inf
+
+# ---------------------------------
+# Chi2 error estimation
+# ---------------------------------
+ Parent Sink All
+ Number of data sets: 8 0 8
+ Number of parameters: 2 0 2
+ Degrees of Freedom: 6 0 6
+
+ Parent Sink All
+
+ RMSE: 6.0801 NaN 6.0801
+ Chi2Sigma: 4.1971 NaN 4.1971
+ Chi2Err%: 8.3852 NaN 8.3852
+
+# ---------------------------------
+# Parameter estimation
+# ---------------------------------
+
+ Degrees of Freedom: 6
+ Parameter Estimate Lower CI Upper CI St.Dev Prob > t
+ Parent_k 0.0372 0.0267 0.0477 0.0043 6.5e-005
+ Parent_FFS 1.0000
+ Parent_M(0) 109.1513 98.4079 119.8947 4.3906
+ Sink_M(0) 0.0000
+
+# ---------------------------------
+# DT50 and DT90 values
+# ---------------------------------
+ Parent Sink
+ DT50: 18.6257 NaN
+ DT90: 61.8733 NaN
+ Kinetic model: sfo sink
+
+# ---------------------------------
+# Additional Statistics
+# ---------------------------------
+# Correlation and R-square of predicted vs. measured data
+ Parent Sink All
+ EF: 0.9845 NaN 0.9845
+ R-square: 0.9856 NaN 0.9856
+
+# Correlation matrix of parameters
+ Parent_k Parent_M
+ Parent_k 1.0000 0.5750
+ Parent_M 0.5750 1.0000
+
+# ---------------------------------
+# Measured vs. predicted values
+# ---------------------------------
+ Time Compartment Parent Compartment Sink
+ measured predicted residual measured predicted residual
+ 0.0 101.2400 109.1513 -7.9113 NaN 0.0000 NaN
+ 3.0 99.2700 97.6209 1.6491 NaN 11.5304 NaN
+ 7.0 90.1100 84.1191 5.9909 NaN 25.0322 NaN
+ 14.0 72.1900 64.8276 7.3624 NaN 44.3237 NaN
+ 30.0 29.7100 35.7411 -6.0311 NaN 73.4102 NaN
+ 62.0 5.9800 10.8638 -4.8838 NaN 98.2875 NaN
+ 90.0 1.5400 3.8322 -2.2922 NaN 105.3191 NaN
+ 118.0 0.3900 1.3518 -0.9618 NaN 107.7995 NaN
+
diff --git a/inst/doc/KinGUI/B_DFOP_report_detailed.txt b/inst/doc/KinGUI/B_DFOP_report_detailed.txt new file mode 100644 index 0000000..e30f7b1 --- /dev/null +++ b/inst/doc/KinGUI/B_DFOP_report_detailed.txt @@ -0,0 +1,86 @@ +Project:
+Testsystem:
+Comment: NA
+
+KinGUI Version: 1.1
+
+Input Data: C:\Documents and Settings\jranke\My Documents\R\mkin.BerliOS\R_packages\kinfit\trunk\inst\doc\KinGUI\B_KinGUI.txt
+
+# =================================
+# Results of the kinetic evaluation
+# =================================
+
+# ---------------------------------
+# Initial values
+# ---------------------------------
+ Initial Value Lower Bound Upper Bound
+ Parent_M(0): 100.0000 0.0000 Inf
+ Parent_k1: 0.1000 0.0000 Inf
+ Parent_k2: 0.0100 0.0000 Inf
+ Parent_g: 0.5000 0.0000 Inf
+ Sink_M(0): 0.0000 0.0000 Inf
+
+# ---------------------------------
+# Chi2 error estimation
+# ---------------------------------
+ Parent Sink All
+ Number of data sets: 8 0 8
+ Number of parameters: 4 0 4
+ Degrees of Freedom: 4 0 4
+
+ Parent Sink All
+
+ RMSE: 2.6723 NaN 2.6723
+ Chi2Sigma: 1.7351 NaN 1.7351
+ Chi2Err%: 4.9554 NaN 4.9554
+
+# ---------------------------------
+# Parameter estimation
+# ---------------------------------
+
+ Degrees of Freedom: 4
+ Parameter Estimate Lower CI Upper CI St.Dev Prob > t
+ Parent_k1 0.1024 -0.4603 0.6650 0.2027 0.3200
+ Parent_k2 0.0580 -0.2942 0.4102 0.1268 0.3355
+ Parent_g 0.5406 -9.3329 10.4141 3.5562 0.4433
+ Parent_FFS 1.0000
+ Parent_M(0) 99.6744 92.5981 106.7508 2.5487
+ Sink_M(0) 0.0000
+
+# ---------------------------------
+# DT50 and DT90 values
+# ---------------------------------
+ Parent Sink
+ DT50: 8.6786 NaN
+ DT90: 30.8006 NaN
+ Kinetic model: dfop sink
+
+# ---------------------------------
+# Additional Statistics
+# ---------------------------------
+# Correlation and R-square of predicted vs. measured data
+ Parent Sink All
+ EF: 0.9973 NaN 0.9973
+ R-square: 0.9973 NaN 0.9973
+
+# Correlation matrix of parameters
+ Parent_k1 Parent_k2 Parent_g Parent_M
+ Parent_k1 1.0000 0.9674 -0.9908 0.3017
+ Parent_k2 0.9674 1.0000 -0.9919 0.2094
+ Parent_g -0.9908 -0.9919 1.0000 -0.2409
+ Parent_M 0.3017 0.2094 -0.2409 1.0000
+
+# ---------------------------------
+# Measured vs. predicted values
+# ---------------------------------
+ Time Compartment Parent Compartment Sink
+ measured predicted residual measured predicted residual
+ 0.0 98.6200 99.6744 -1.0544 NaN 0.0000 NaN
+ 3.0 81.4300 78.1107 3.3193 NaN 21.5637 NaN
+ 7.0 53.1800 56.8237 -3.6437 NaN 42.8507 NaN
+ 14.0 34.8900 33.1764 1.7136 NaN 66.4981 NaN
+ 30.0 10.0900 10.5286 -0.4386 NaN 89.1458 NaN
+ 62.0 1.5000 1.3480 0.1520 NaN 98.3264 NaN
+ 90.0 0.3300 0.2522 0.0778 NaN 99.4222 NaN
+ 118.0 0.0800 0.0489 0.0311 NaN 99.6255 NaN
+
diff --git a/inst/doc/KinGUI/B_FOMC_report_detailed.txt b/inst/doc/KinGUI/B_FOMC_report_detailed.txt new file mode 100644 index 0000000..449ab34 --- /dev/null +++ b/inst/doc/KinGUI/B_FOMC_report_detailed.txt @@ -0,0 +1,83 @@ +Project:
+Testsystem:
+Comment: NA
+
+KinGUI Version: 1.1
+
+Input Data: C:\Documents and Settings\jranke\My Documents\R\mkin.BerliOS\R_packages\kinfit\trunk\inst\doc\KinGUI\B_KinGUI.txt
+
+# =================================
+# Results of the kinetic evaluation
+# =================================
+
+# ---------------------------------
+# Initial values
+# ---------------------------------
+ Initial Value Lower Bound Upper Bound
+ Parent_M(0): 100.0000 0.0000 Inf
+ Parent_alpha: 1.0000 0.0000 Inf
+ Parent_beta: 10.0000 0.0000 Inf
+ Sink_M(0): 0.0000 0.0000 Inf
+
+# ---------------------------------
+# Chi2 error estimation
+# ---------------------------------
+ Parent Sink All
+ Number of data sets: 8 0 8
+ Number of parameters: 3 0 3
+ Degrees of Freedom: 5 0 5
+
+ Parent Sink All
+
+ RMSE: 2.4135 NaN 2.4135
+ Chi2Sigma: 1.6220 NaN 1.6220
+ Chi2Err%: 4.6322 NaN 4.6322
+
+# ---------------------------------
+# Parameter estimation
+# ---------------------------------
+
+ Degrees of Freedom: 5
+ Parameter Estimate Lower CI Upper CI St.Dev Prob > t
+ Parent_alpha 8.5369 -15.5894 32.6631 9.3855 0.2024
+ Parent_beta 101.4875 -206.6864 409.6614 119.8849 0.2179
+ Parent_FFS 1.0000
+ Parent_M(0) 99.9273 94.1784 105.6762 2.2364
+ Sink_M(0) 0.0000
+
+# ---------------------------------
+# DT50 and DT90 values
+# ---------------------------------
+ Parent Sink
+ DT50: 8.5840 NaN
+ DT90: 31.4206 NaN
+ Kinetic model: fomc sink
+
+# ---------------------------------
+# Additional Statistics
+# ---------------------------------
+# Correlation and R-square of predicted vs. measured data
+ Parent Sink All
+ EF: 0.9973 NaN 0.9973
+ R-square: 0.9973 NaN 0.9973
+
+# Correlation matrix of parameters
+ Parent_alpha Parent_beta Parent_M
+ Parent_alpha 1.0000 0.9989 -0.3574
+ Parent_beta 0.9989 1.0000 -0.3825
+ Parent_M -0.3574 -0.3825 1.0000
+
+# ---------------------------------
+# Measured vs. predicted values
+# ---------------------------------
+ Time Compartment Parent Compartment Sink
+ measured predicted residual measured predicted residual
+ 0.0 98.6200 99.9273 -1.3073 NaN 0.0000 NaN
+ 3.0 81.4300 77.9251 3.5049 NaN 22.0022 NaN
+ 7.0 53.1800 56.5452 -3.3652 NaN 43.3822 NaN
+ 14.0 34.8900 33.1569 1.7331 NaN 66.7704 NaN
+ 30.0 10.0900 10.9528 -0.8628 NaN 88.9745 NaN
+ 62.0 1.5000 1.7058 -0.2058 NaN 98.2215 NaN
+ 90.0 0.3300 0.4424 -0.1124 NaN 99.4849 NaN
+ 118.0 0.0800 0.1380 -0.0580 NaN 99.7893 NaN
+
diff --git a/inst/doc/KinGUI/B_HS_report_detailed.txt b/inst/doc/KinGUI/B_HS_report_detailed.txt new file mode 100644 index 0000000..f723ea4 --- /dev/null +++ b/inst/doc/KinGUI/B_HS_report_detailed.txt @@ -0,0 +1,86 @@ +Project:
+Testsystem:
+Comment: NA
+
+KinGUI Version: 1.1
+
+Input Data: C:\Documents and Settings\jranke\My Documents\R\mkin.BerliOS\R_packages\kinfit\trunk\inst\doc\KinGUI\B_KinGUI.txt
+
+# =================================
+# Results of the kinetic evaluation
+# =================================
+
+# ---------------------------------
+# Initial values
+# ---------------------------------
+ Initial Value Lower Bound Upper Bound
+ Parent_M(0): 100.0000 0.0000 Inf
+ Parent_k1: 0.1000 0.0000 Inf
+ Parent_k2: 0.0100 0.0000 Inf
+ Parent_tb: 3.0000 0.0000 Inf
+ Sink_M(0): 0.0000 0.0000 Inf
+
+# ---------------------------------
+# Chi2 error estimation
+# ---------------------------------
+ Parent Sink All
+ Number of data sets: 8 0 8
+ Number of parameters: 4 0 4
+ Degrees of Freedom: 4 0 4
+
+ Parent Sink All
+
+ RMSE: 2.7291 NaN 2.7291
+ Chi2Sigma: 1.7720 NaN 1.7720
+ Chi2Err%: 5.0608 NaN 5.0608
+
+# ---------------------------------
+# Parameter estimation
+# ---------------------------------
+
+ Degrees of Freedom: 4
+ Parameter Estimate Lower CI Upper CI St.Dev Prob > t
+ Parent_k1 0.0747 0.0369 0.1124 0.0136 0.0027
+ Parent_k2 0.0799 0.0614 0.0984 0.0067 1.4e-004
+ Parent_tb 3.0662 NaN NaN NaN NaN
+ Parent_FFS 1.0000
+ Parent_M(0) 99.0235 91.4501 106.5970 2.7277
+ Sink_M(0) 0.0000
+
+# ---------------------------------
+# DT50 and DT90 values
+# ---------------------------------
+ Parent Sink
+ DT50: 8.8792 NaN
+ DT90: 29.0329 NaN
+ Kinetic model: hs sink
+
+# ---------------------------------
+# Additional Statistics
+# ---------------------------------
+# Correlation and R-square of predicted vs. measured data
+ Parent Sink All
+ EF: 0.9972 NaN 0.9972
+ R-square: 0.9973 NaN 0.9973
+
+# Correlation matrix of parameters
+ Parent_k1 Parent_k2 Parent_tb Parent_M
+ Parent_k1 1.0000 -0.4395 NaN 0.6629
+ Parent_k2 -0.4395 1.0000 NaN -0.0336
+ Parent_tb NaN NaN NaN NaN
+ Parent_M 0.6629 -0.0336 NaN 1.0000
+
+# ---------------------------------
+# Measured vs. predicted values
+# ---------------------------------
+ Time Compartment Parent Compartment Sink
+ measured predicted residual measured predicted residual
+ 0.0 98.6200 99.0235 -0.4035 NaN 0.0000 NaN
+ 3.0 81.4300 79.1517 2.2783 NaN 19.8719 NaN
+ 7.0 53.1800 57.5283 -4.3483 NaN 41.4952 NaN
+ 14.0 34.8900 32.8934 1.9966 NaN 66.1302 NaN
+ 30.0 10.0900 9.1664 0.9236 NaN 89.8572 NaN
+ 62.0 1.5000 0.7118 0.7882 NaN 98.3117 NaN
+ 90.0 0.3300 0.0761 0.2539 NaN 98.9475 NaN
+ 118.0 0.0800 0.0081 0.0719 NaN 99.0154 NaN
+
diff --git a/inst/doc/KinGUI/B_KinGUI.txt b/inst/doc/KinGUI/B_KinGUI.txt index 6a589b2..f48e076 100644 --- a/inst/doc/KinGUI/B_KinGUI.txt +++ b/inst/doc/KinGUI/B_KinGUI.txt @@ -1,13 +1,13 @@ -Version: 1.1 -Project: -Testsystem: -Comment: NA -t parent -0 98.62 -3 81.43 -7 53.18 -14 34.89 -30 10.09 -62 1.5 -90 0.33 -118 0.08 +Version: 1.1
+Project:
+Testsystem:
+Comment: NA
+t parent
+0 98.62
+3 81.43
+7 53.18
+14 34.89
+30 10.09
+62 1.5
+90 0.33
+118 0.08
diff --git a/inst/doc/KinGUI/B_SFO_report_detailed.txt b/inst/doc/KinGUI/B_SFO_report_detailed.txt new file mode 100644 index 0000000..ff6e9c8 --- /dev/null +++ b/inst/doc/KinGUI/B_SFO_report_detailed.txt @@ -0,0 +1,80 @@ +Project:
+Testsystem:
+Comment: NA
+
+KinGUI Version: 1.1
+
+Input Data: C:\Documents and Settings\jranke\My Documents\R\mkin.BerliOS\R_packages\kinfit\trunk\inst\doc\KinGUI\B_KinGUI.txt
+
+# =================================
+# Results of the kinetic evaluation
+# =================================
+
+# ---------------------------------
+# Initial values
+# ---------------------------------
+ Initial Value Lower Bound Upper Bound
+ Parent_M(0): 100.0000 0.0000 Inf
+ Parent_k: 0.1000 0.0000 Inf
+ Sink_M(0): 0.0000 0.0000 Inf
+
+# ---------------------------------
+# Chi2 error estimation
+# ---------------------------------
+ Parent Sink All
+ Number of data sets: 8 0 8
+ Number of parameters: 2 0 2
+ Degrees of Freedom: 6 0 6
+
+ Parent Sink All
+
+ RMSE: 2.2604 NaN 2.2604
+ Chi2Sigma: 1.5603 NaN 1.5603
+ Chi2Err%: 4.4562 NaN 4.4562
+
+# ---------------------------------
+# Parameter estimation
+# ---------------------------------
+
+ Degrees of Freedom: 6
+ Parameter Estimate Lower CI Upper CI St.Dev Prob > t
+ Parent_k 0.0782 0.0687 0.0876 0.0039 4.7e-007
+ Parent_FFS 1.0000
+ Parent_M(0) 99.1741 94.4666 103.8816 1.9239
+ Sink_M(0) 0.0000
+
+# ---------------------------------
+# DT50 and DT90 values
+# ---------------------------------
+ Parent Sink
+ DT50: 8.8686 NaN
+ DT90: 29.4608 NaN
+ Kinetic model: sfo sink
+
+# ---------------------------------
+# Additional Statistics
+# ---------------------------------
+# Correlation and R-square of predicted vs. measured data
+ Parent Sink All
+ EF: 0.9971 NaN 0.9971
+ R-square: 0.9972 NaN 0.9972
+
+# Correlation matrix of parameters
+ Parent_k Parent_M
+ Parent_k 1.0000 0.5804
+ Parent_M 0.5804 1.0000
+
+# ---------------------------------
+# Measured vs. predicted values
+# ---------------------------------
+ Time Compartment Parent Compartment Sink
+ measured predicted residual measured predicted residual
+ 0.0 98.6200 99.1741 -0.5541 NaN 0.0000 NaN
+ 3.0 81.4300 78.4455 2.9845 NaN 20.7286 NaN
+ 7.0 53.1800 57.3844 -4.2044 NaN 41.7897 NaN
+ 14.0 34.8900 33.2040 1.6860 NaN 65.9701 NaN
+ 30.0 10.0900 9.5081 0.5819 NaN 89.6660 NaN
+ 62.0 1.5000 0.7797 0.7203 NaN 98.3944 NaN
+ 90.0 0.3300 0.0874 0.2426 NaN 99.0867 NaN
+ 118.0 0.0800 0.0098 0.0702 NaN 99.1643 NaN
+
diff --git a/inst/doc/KinGUI/C_DFOP_report_detailed.txt b/inst/doc/KinGUI/C_DFOP_report_detailed.txt new file mode 100644 index 0000000..b26c063 --- /dev/null +++ b/inst/doc/KinGUI/C_DFOP_report_detailed.txt @@ -0,0 +1,87 @@ +Project:
+Testsystem:
+Comment: NA
+
+KinGUI Version: 1.1
+
+Input Data: C:\Documents and Settings\jranke\My Documents\R\mkin.BerliOS\R_packages\kinfit\trunk\inst\doc\KinGUI\C_KinGUI.txt
+
+# =================================
+# Results of the kinetic evaluation
+# =================================
+
+# ---------------------------------
+# Initial values
+# ---------------------------------
+ Initial Value Lower Bound Upper Bound
+ Parent_M(0): 100.0000 0.0000 Inf
+ Parent_k1: 0.1000 0.0000 Inf
+ Parent_k2: 0.0100 0.0000 Inf
+ Parent_g: 0.5000 0.0000 Inf
+ Sink_M(0): 0.0000 0.0000 Inf
+
+# ---------------------------------
+# Chi2 error estimation
+# ---------------------------------
+ Parent Sink All
+ Number of data sets: 9 0 9
+ Number of parameters: 4 0 4
+ Degrees of Freedom: 5 0 5
+
+ Parent Sink All
+
+ RMSE: 0.9341 NaN 0.9341
+ Chi2Sigma: 0.6278 NaN 0.6278
+ Chi2Err%: 2.6613 NaN 2.6613
+
+# ---------------------------------
+# Parameter estimation
+# ---------------------------------
+
+ Degrees of Freedom: 5
+ Parameter Estimate Lower CI Upper CI St.Dev Prob > t
+ Parent_k1 0.4594 0.4071 0.5117 0.0204 1.6e-006
+ Parent_k2 0.0178 0.0100 0.0256 0.0030 0.0010
+ Parent_g 0.8540 0.8194 0.8885 0.0134 9.1e-009
+ Parent_FFS 1.0000
+ Parent_M(0) 84.9867 82.6972 87.2762 0.8907
+ Sink_M(0) 0.0000
+
+# ---------------------------------
+# DT50 and DT90 values
+# ---------------------------------
+ Parent Sink
+ DT50: 1.8876 NaN
+ DT90: 21.2511 NaN
+ Kinetic model: dfop sink
+
+# ---------------------------------
+# Additional Statistics
+# ---------------------------------
+# Correlation and R-square of predicted vs. measured data
+ Parent Sink All
+ EF: 0.9994 NaN 0.9994
+ R-square: 0.9994 NaN 0.9994
+
+# Correlation matrix of parameters
+ Parent_k1 Parent_k2 Parent_g Parent_M
+ Parent_k1 1.0000 0.4657 -0.6601 0.4339
+ Parent_k2 0.4657 1.0000 -0.7418 0.0793
+ Parent_g -0.6601 -0.7418 1.0000 -0.0190
+ Parent_M 0.4339 0.0793 -0.0190 1.0000
+
+# ---------------------------------
+# Measured vs. predicted values
+# ---------------------------------
+ Time Compartment Parent Compartment Sink
+ measured predicted residual measured predicted residual
+ 0.0 85.1000 84.9867 0.1133 NaN 0.0000 NaN
+ 1.0 57.9000 58.0356 -0.1356 NaN 26.9512 NaN
+ 3.0 29.9000 30.0560 -0.1560 NaN 54.9308 NaN
+ 7.0 14.6000 13.8653 0.7347 NaN 71.1214 NaN
+ 14.0 9.7000 9.7841 -0.0841 NaN 75.2026 NaN
+ 28.0 6.6000 7.5314 -0.9314 NaN 77.4553 NaN
+ 63.0 4.0000 4.0343 -0.0343 NaN 80.9524 NaN
+ 91.0 3.9000 2.4485 1.4515 NaN 82.5382 NaN
+ 119.0 0.6000 1.4860 -0.8860 NaN 83.5007 NaN
+
diff --git a/inst/doc/KinGUI/C_FOMC_report_detailed.txt b/inst/doc/KinGUI/C_FOMC_report_detailed.txt new file mode 100644 index 0000000..f19484c --- /dev/null +++ b/inst/doc/KinGUI/C_FOMC_report_detailed.txt @@ -0,0 +1,84 @@ +Project:
+Testsystem:
+Comment: NA
+
+KinGUI Version: 1.1
+
+Input Data: C:\Documents and Settings\jranke\My Documents\R\mkin.BerliOS\R_packages\kinfit\trunk\inst\doc\KinGUI\C_KinGUI.txt
+
+# =================================
+# Results of the kinetic evaluation
+# =================================
+
+# ---------------------------------
+# Initial values
+# ---------------------------------
+ Initial Value Lower Bound Upper Bound
+ Parent_M(0): 100.0000 0.0000 Inf
+ Parent_alpha: 1.0000 0.0000 Inf
+ Parent_beta: 10.0000 0.0000 Inf
+ Sink_M(0): 0.0000 0.0000 Inf
+
+# ---------------------------------
+# Chi2 error estimation
+# ---------------------------------
+ Parent Sink All
+ Number of data sets: 9 0 9
+ Number of parameters: 3 0 3
+ Degrees of Freedom: 6 0 6
+
+ Parent Sink All
+
+ RMSE: 2.2749 NaN 2.2749
+ Chi2Sigma: 1.5704 NaN 1.5704
+ Chi2Err%: 6.6572 NaN 6.6572
+
+# ---------------------------------
+# Parameter estimation
+# ---------------------------------
+
+ Degrees of Freedom: 6
+ Parameter Estimate Lower CI Upper CI St.Dev Prob > t
+ Parent_alpha 1.0540 0.6398 1.4681 0.1693 4.0e-004
+ Parent_beta 1.9192 0.6033 3.2352 0.5378 0.0059
+ Parent_FFS 1.0000
+ Parent_M(0) 85.8774 80.3817 91.3731 2.2460
+ Sink_M(0) 0.0000
+
+# ---------------------------------
+# DT50 and DT90 values
+# ---------------------------------
+ Parent Sink
+ DT50: 1.7854 NaN
+ DT90: 15.1385 NaN
+ Kinetic model: fomc sink
+
+# ---------------------------------
+# Additional Statistics
+# ---------------------------------
+# Correlation and R-square of predicted vs. measured data
+ Parent Sink All
+ EF: 0.9955 NaN 0.9955
+ R-square: 0.9959 NaN 0.9959
+
+# Correlation matrix of parameters
+ Parent_alpha Parent_beta Parent_M
+ Parent_alpha 1.0000 0.9547 -0.2034
+ Parent_beta 0.9547 1.0000 -0.3624
+ Parent_M -0.2034 -0.3624 1.0000
+
+# ---------------------------------
+# Measured vs. predicted values
+# ---------------------------------
+ Time Compartment Parent Compartment Sink
+ measured predicted residual measured predicted residual
+ 0.0 85.1000 85.8774 -0.7774 NaN 0.0000 NaN
+ 1.0 57.9000 55.1960 2.7040 NaN 30.6813 NaN
+ 3.0 29.9000 31.8455 -1.9455 NaN 54.0318 NaN
+ 7.0 14.6000 17.0087 -2.4087 NaN 68.8687 NaN
+ 14.0 9.7000 9.2363 0.4637 NaN 76.6411 NaN
+ 28.0 6.6000 4.7498 1.8502 NaN 81.1275 NaN
+ 63.0 4.0000 2.0994 1.9006 NaN 83.7779 NaN
+ 91.0 3.9000 1.4387 2.4613 NaN 84.4387 NaN
+ 119.0 0.6000 1.0899 -0.4899 NaN 84.7874 NaN
+
diff --git a/inst/doc/KinGUI/C_HS_report_detailed.txt b/inst/doc/KinGUI/C_HS_report_detailed.txt new file mode 100644 index 0000000..b8a5753 --- /dev/null +++ b/inst/doc/KinGUI/C_HS_report_detailed.txt @@ -0,0 +1,87 @@ +Project:
+Testsystem:
+Comment: NA
+
+KinGUI Version: 1.1
+
+Input Data: C:\Documents and Settings\jranke\My Documents\R\mkin.BerliOS\R_packages\kinfit\trunk\inst\doc\KinGUI\C_KinGUI.txt
+
+# =================================
+# Results of the kinetic evaluation
+# =================================
+
+# ---------------------------------
+# Initial values
+# ---------------------------------
+ Initial Value Lower Bound Upper Bound
+ Parent_M(0): 100.0000 0.0000 Inf
+ Parent_k1: 0.1000 0.0000 Inf
+ Parent_k2: 0.0100 0.0000 Inf
+ Parent_tb: 3.0000 0.0000 Inf
+ Sink_M(0): 0.0000 0.0000 Inf
+
+# ---------------------------------
+# Chi2 error estimation
+# ---------------------------------
+ Parent Sink All
+ Number of data sets: 9 0 9
+ Number of parameters: 4 0 4
+ Degrees of Freedom: 5 0 5
+
+ Parent Sink All
+
+ RMSE: 1.6484 NaN 1.6484
+ Chi2Sigma: 1.1078 NaN 1.1078
+ Chi2Err%: 4.6963 NaN 4.6963
+
+# ---------------------------------
+# Parameter estimation
+# ---------------------------------
+
+ Degrees of Freedom: 5
+ Parameter Estimate Lower CI Upper CI St.Dev Prob > t
+ Parent_k1 0.3560 0.3084 0.4036 0.0185 3.5e-006
+ Parent_k2 0.0227 0.0081 0.0372 0.0057 0.0052
+ Parent_tb 5.1547 4.0767 6.2327 0.4193 3.2e-005
+ Parent_FFS 1.0000
+ Parent_M(0) 84.4914 80.5387 88.4441 1.5377
+ Sink_M(0) 0.0000
+
+# ---------------------------------
+# DT50 and DT90 values
+# ---------------------------------
+ Parent Sink
+ DT50: 1.9470 NaN
+ DT90: 25.7899 NaN
+ Kinetic model: hs sink
+
+# ---------------------------------
+# Additional Statistics
+# ---------------------------------
+# Correlation and R-square of predicted vs. measured data
+ Parent Sink All
+ EF: 0.9980 NaN 0.9980
+ R-square: 0.9980 NaN 0.9980
+
+# Correlation matrix of parameters
+ Parent_k1 Parent_k2 Parent_tb Parent_M
+ Parent_k1 1.0000 -0.0002 -0.5436 0.5345
+ Parent_k2 -0.0002 1.0000 -0.4781 -0.0001
+ Parent_tb -0.5436 -0.4781 1.0000 -0.1210
+ Parent_M 0.5345 -0.0001 -0.1210 1.0000
+
+# ---------------------------------
+# Measured vs. predicted values
+# ---------------------------------
+ Time Compartment Parent Compartment Sink
+ measured predicted residual measured predicted residual
+ 0.0 85.1000 84.4914 0.6086 NaN 0.0000 NaN
+ 1.0 57.9000 59.1836 -1.2836 NaN 25.3078 NaN
+ 3.0 29.9000 29.0389 0.8611 NaN 55.4525 NaN
+ 7.0 14.6000 12.9326 1.6674 NaN 71.5588 NaN
+ 14.0 9.7000 11.0360 -1.3360 NaN 73.4553 NaN
+ 28.0 6.6000 8.0365 -1.4365 NaN 76.4548 NaN
+ 63.0 4.0000 3.6367 0.3633 NaN 80.8547 NaN
+ 91.0 3.9000 1.9285 1.9715 NaN 82.5629 NaN
+ 119.0 0.6000 1.0226 -0.4226 NaN 83.4687 NaN
+
diff --git a/inst/doc/KinGUI/C_KinGUI.txt b/inst/doc/KinGUI/C_KinGUI.txt index 1e0e3d8..87f3191 100644 --- a/inst/doc/KinGUI/C_KinGUI.txt +++ b/inst/doc/KinGUI/C_KinGUI.txt @@ -1,14 +1,14 @@ -Version: 1.1 -Project: -Testsystem: -Comment: NA -t parent -0 85.1 -1 57.9 -3 29.9 -7 14.6 -14 9.7 -28 6.6 -63 4 -91 3.9 -119 0.6 +Version: 1.1
+Project:
+Testsystem:
+Comment: NA
+t parent
+0 85.1
+1 57.9
+3 29.9
+7 14.6
+14 9.7
+28 6.6
+63 4
+91 3.9
+119 0.6
diff --git a/inst/doc/KinGUI/C_SFO_report_detailed.txt b/inst/doc/KinGUI/C_SFO_report_detailed.txt new file mode 100644 index 0000000..512e10e --- /dev/null +++ b/inst/doc/KinGUI/C_SFO_report_detailed.txt @@ -0,0 +1,81 @@ +Project:
+Testsystem:
+Comment: NA
+
+KinGUI Version: 1.1
+
+Input Data: C:\Documents and Settings\jranke\My Documents\R\mkin.BerliOS\R_packages\kinfit\trunk\inst\doc\KinGUI\C_KinGUI.txt
+
+# =================================
+# Results of the kinetic evaluation
+# =================================
+
+# ---------------------------------
+# Initial values
+# ---------------------------------
+ Initial Value Lower Bound Upper Bound
+ Parent_M(0): 100.0000 0.0000 Inf
+ Parent_k: 0.1000 0.0000 Inf
+ Sink_M(0): 0.0000 0.0000 Inf
+
+# ---------------------------------
+# Chi2 error estimation
+# ---------------------------------
+ Parent Sink All
+ Number of data sets: 9 0 9
+ Number of parameters: 2 0 2
+ Degrees of Freedom: 7 0 7
+
+ Parent Sink All
+
+ RMSE: 5.2987 NaN 5.2987
+ Chi2Sigma: 3.7378 NaN 3.7378
+ Chi2Err%: 15.8456 NaN 15.8456
+
+# ---------------------------------
+# Parameter estimation
+# ---------------------------------
+
+ Degrees of Freedom: 7
+ Parameter Estimate Lower CI Upper CI St.Dev Prob > t
+ Parent_k 0.3060 0.1975 0.4146 0.0459 1.4e-004
+ Parent_FFS 1.0000
+ Parent_M(0) 82.4905 71.2818 93.6992 4.7402
+ Sink_M(0) 0.0000
+
+# ---------------------------------
+# DT50 and DT90 values
+# ---------------------------------
+ Parent Sink
+ DT50: 2.2649 NaN
+ DT90: 7.5240 NaN
+ Kinetic model: sfo sink
+
+# ---------------------------------
+# Additional Statistics
+# ---------------------------------
+# Correlation and R-square of predicted vs. measured data
+ Parent Sink All
+ EF: 0.9714 NaN 0.9714
+ R-square: 0.9869 NaN 0.9869
+
+# Correlation matrix of parameters
+ Parent_k Parent_M
+ Parent_k 1.0000 0.5212
+ Parent_M 0.5212 1.0000
+
+# ---------------------------------
+# Measured vs. predicted values
+# ---------------------------------
+ Time Compartment Parent Compartment Sink
+ measured predicted residual measured predicted residual
+ 0.0 85.1000 82.4905 2.6095 NaN 0.0000 NaN
+ 1.0 57.9000 60.7429 -2.8429 NaN 21.7476 NaN
+ 3.0 29.9000 32.9366 -3.0366 NaN 49.5539 NaN
+ 7.0 14.6000 9.6838 4.9162 NaN 72.8067 NaN
+ 14.0 9.7000 1.1368 8.5632 NaN 81.3537 NaN
+ 28.0 6.6000 0.0157 6.5843 NaN 82.4749 NaN
+ 63.0 4.0000 0.0000 4.0000 NaN 82.4905 NaN
+ 91.0 3.9000 0.0000 3.9000 NaN 82.4905 NaN
+ 119.0 0.6000 0.0000 0.6000 NaN 82.4905 NaN
+
diff --git a/inst/doc/KinGUI/D_DFOP_report_detailed.txt b/inst/doc/KinGUI/D_DFOP_report_detailed.txt new file mode 100644 index 0000000..8326b6b --- /dev/null +++ b/inst/doc/KinGUI/D_DFOP_report_detailed.txt @@ -0,0 +1,100 @@ +Project:
+Testsystem:
+Comment: NA
+
+KinGUI Version: 1.1
+
+Input Data: C:\Documents and Settings\jranke\My Documents\R\mkin.BerliOS\R_packages\kinfit\trunk\inst\doc\KinGUI\D_KinGUI.txt
+
+# =================================
+# Results of the kinetic evaluation
+# =================================
+
+# ---------------------------------
+# Initial values
+# ---------------------------------
+ Initial Value Lower Bound Upper Bound
+ Parent_M(0): 100.0000 0.0000 Inf
+ Parent_k1: 0.1000 0.0000 Inf
+ Parent_k2: 0.0100 0.0000 Inf
+ Parent_g: 0.5000 0.0000 Inf
+ Sink_M(0): 0.0000 0.0000 Inf
+
+# ---------------------------------
+# Chi2 error estimation
+# ---------------------------------
+ Parent Sink All
+ Number of data sets: 9 0 9
+ Number of parameters: 4 0 4
+ Degrees of Freedom: 5 0 5
+
+ Parent Sink All
+
+ RMSE: 4.2785 NaN 4.2785
+ Chi2Sigma: 2.8753 NaN 2.8753
+ Chi2Err%: 7.2751 NaN 7.2751
+
+# ---------------------------------
+# Parameter estimation
+# ---------------------------------
+
+ Degrees of Freedom: 14
+ Parameter Estimate Lower CI Upper CI St.Dev Prob > t
+ Parent_k1 0.0982<-1000.0000 >1000.0000 696.9952 0.4999
+ Parent_k2 0.0976<-1000.0000 >1000.0000 852.9518 0.5000
+ Parent_g 0.5524<-1000.0000 >1000.0000 >1000.0000 0.5000
+ Parent_FFS 1.0000
+ Parent_M(0) 99.4470 93.8860 105.0081 2.5928
+ Sink_M(0) 0.0000
+
+# ---------------------------------
+# DT50 and DT90 values
+# ---------------------------------
+ Parent Sink
+ DT50: 7.0773 NaN
+ DT90: 23.5106 NaN
+ Kinetic model: dfop sink
+
+# ---------------------------------
+# Additional Statistics
+# ---------------------------------
+# Correlation and R-square of predicted vs. measured data
+ Parent Sink All
+ EF: 0.9919 NaN 0.9919
+ R-square: 0.9919 NaN 0.9919
+
+# Correlation matrix of parameters
+ Parent_k1 Parent_k2 Parent_g Parent_M
+ Parent_k1 1.0000 1.0000 -1.0000 0.5546
+ Parent_k2 1.0000 1.0000 -1.0000 0.5530
+ Parent_g -1.0000 -1.0000 1.0000 -0.5538
+ Parent_M 0.5546 0.5530 -0.5538 1.0000
+
+# ---------------------------------
+# Measured vs. predicted values
+# ---------------------------------
+ Time Compartment Parent Compartment Sink
+ measured predicted residual measured predicted residual
+ 0.0 99.4600 99.4470 0.0130 NaN 0.0000 NaN
+ 0.0 102.0400 99.4470 2.5930 NaN 0.0000 NaN
+ 1.0 93.5000 90.1690 3.3310 NaN 9.2780 NaN
+ 1.0 92.5000 90.1690 2.3310 NaN 9.2780 NaN
+ 3.0 63.2300 74.1290 -10.8990 NaN 25.3180 NaN
+ 3.0 68.9900 74.1290 -5.1390 NaN 25.3180 NaN
+ 7.0 52.3200 50.1015 2.2185 NaN 49.3456 NaN
+ 7.0 55.1300 50.1015 5.0285 NaN 49.3456 NaN
+ 14.0 27.2700 25.2413 2.0287 NaN 74.2057 NaN
+ 14.0 26.6400 25.2413 1.3987 NaN 74.2057 NaN
+ 21.0 11.5000 12.7167 -1.2167 NaN 86.7303 NaN
+ 21.0 11.6400 12.7167 -1.0767 NaN 86.7303 NaN
+ 35.0 2.8500 3.2278 -0.3778 NaN 96.2192 NaN
+ 35.0 2.9100 3.2278 -0.3178 NaN 96.2192 NaN
+ 50.0 0.6900 0.7429 -0.0529 NaN 98.7042 NaN
+ 50.0 0.6300 0.7429 -0.1129 NaN 98.7042 NaN
+ 75.0 0.0500 0.0642 -0.0142 NaN 99.3828 NaN
+ 75.0 0.0600 0.0642 -0.0042 NaN 99.3828 NaN
+ 100.0 NaN 0.0056 NaN NaN 99.4415 NaN
+ 100.0 NaN 0.0056 NaN NaN 99.4415 NaN
+ 120.0 NaN 0.0008 NaN NaN 99.4463 NaN
+ 120.0 NaN 0.0008 NaN NaN 99.4463 NaN
+
diff --git a/inst/doc/KinGUI/D_FOMC_report_detailed.txt b/inst/doc/KinGUI/D_FOMC_report_detailed.txt new file mode 100644 index 0000000..a3ff6cc --- /dev/null +++ b/inst/doc/KinGUI/D_FOMC_report_detailed.txt @@ -0,0 +1,97 @@ +Project:
+Testsystem:
+Comment: NA
+
+KinGUI Version: 1.1
+
+Input Data: C:\Documents and Settings\jranke\My Documents\R\mkin.BerliOS\R_packages\kinfit\trunk\inst\doc\KinGUI\D_KinGUI.txt
+
+# =================================
+# Results of the kinetic evaluation
+# =================================
+
+# ---------------------------------
+# Initial values
+# ---------------------------------
+ Initial Value Lower Bound Upper Bound
+ Parent_M(0): 100.0000 0.0000 Inf
+ Parent_alpha: 1.0000 0.0000 Inf
+ Parent_beta: 10.0000 0.0000 Inf
+ Sink_M(0): 0.0000 0.0000 Inf
+
+# ---------------------------------
+# Chi2 error estimation
+# ---------------------------------
+ Parent Sink All
+ Number of data sets: 9 0 9
+ Number of parameters: 3 0 3
+ Degrees of Freedom: 6 0 6
+
+ Parent Sink All
+
+ RMSE: 3.8927 NaN 3.8927
+ Chi2Sigma: 2.6871 NaN 2.6871
+ Chi2Err%: 6.7989 NaN 6.7989
+
+# ---------------------------------
+# Parameter estimation
+# ---------------------------------
+
+ Degrees of Freedom: 15
+ Parameter Estimate Lower CI Upper CI St.Dev Prob > t
+ Parent_alpha 11.4924 -23.1706 46.1555 16.2627 0.2453
+ Parent_beta 109.9914 -242.4545 462.4373 165.3550 0.2580
+ Parent_FFS 1.0000
+ Parent_M(0) 100.1262 95.6389 104.6136 2.1053
+ Sink_M(0) 0.0000
+
+# ---------------------------------
+# DT50 and DT90 values
+# ---------------------------------
+ Parent Sink
+ DT50: 6.8381 NaN
+ DT90: 24.4003 NaN
+ Kinetic model: fomc sink
+
+# ---------------------------------
+# Additional Statistics
+# ---------------------------------
+# Correlation and R-square of predicted vs. measured data
+ Parent Sink All
+ EF: 0.9920 NaN 0.9920
+ R-square: 0.9921 NaN 0.9921
+
+# Correlation matrix of parameters
+ Parent_alpha Parent_beta Parent_M
+ Parent_alpha 1.0000 0.9994 -0.4135
+ Parent_beta 0.9994 1.0000 -0.4306
+ Parent_M -0.4135 -0.4306 1.0000
+
+# ---------------------------------
+# Measured vs. predicted values
+# ---------------------------------
+ Time Compartment Parent Compartment Sink
+ measured predicted residual measured predicted residual
+ 0.0 99.4600 100.1262 -0.6662 NaN 0.0000 NaN
+ 0.0 102.0400 100.1262 1.9138 NaN 0.0000 NaN
+ 1.0 93.5000 90.2352 3.2648 NaN 9.8911 NaN
+ 1.0 92.5000 90.2352 2.2648 NaN 9.8911 NaN
+ 3.0 63.2300 73.4920 -10.2620 NaN 26.6343 NaN
+ 3.0 68.9900 73.4920 -4.5020 NaN 26.6343 NaN
+ 7.0 52.3200 49.2726 3.0474 NaN 50.8536 NaN
+ 7.0 55.1300 49.2726 5.8574 NaN 50.8536 NaN
+ 14.0 27.2700 25.2676 2.0024 NaN 74.8586 NaN
+ 14.0 26.6400 25.2676 1.3724 NaN 74.8586 NaN
+ 21.0 11.5000 13.4417 -1.9417 NaN 86.6845 NaN
+ 21.0 11.6400 13.4417 -1.8017 NaN 86.6845 NaN
+ 35.0 2.8500 4.1845 -1.3345 NaN 95.9417 NaN
+ 35.0 2.9100 4.1845 -1.2745 NaN 95.9417 NaN
+ 50.0 0.6900 1.3499 -0.6599 NaN 98.7764 NaN
+ 50.0 0.6300 1.3499 -0.7199 NaN 98.7764 NaN
+ 75.0 0.0500 0.2545 -0.2045 NaN 99.8718 NaN
+ 75.0 0.0600 0.2545 -0.1945 NaN 99.8718 NaN
+ 100.0 NaN 0.0593 NaN NaN 100.0670 NaN
+ 100.0 NaN 0.0593 NaN NaN 100.0670 NaN
+ 120.0 NaN 0.0208 NaN NaN 100.1054 NaN
+ 120.0 NaN 0.0208 NaN NaN 100.1054 NaN
+
diff --git a/inst/doc/KinGUI/D_HS_report_detailed.txt b/inst/doc/KinGUI/D_HS_report_detailed.txt new file mode 100644 index 0000000..6f9030e --- /dev/null +++ b/inst/doc/KinGUI/D_HS_report_detailed.txt @@ -0,0 +1,100 @@ +Project:
+Testsystem:
+Comment: NA
+
+KinGUI Version: 1.1
+
+Input Data: C:\Documents and Settings\jranke\My Documents\R\mkin.BerliOS\R_packages\kinfit\trunk\inst\doc\KinGUI\D_KinGUI.txt
+
+# =================================
+# Results of the kinetic evaluation
+# =================================
+
+# ---------------------------------
+# Initial values
+# ---------------------------------
+ Initial Value Lower Bound Upper Bound
+ Parent_M(0): 100.0000 0.0000 Inf
+ Parent_k1: 0.1000 0.0000 Inf
+ Parent_k2: 0.0100 0.0000 Inf
+ Parent_tb: 3.0000 0.0000 Inf
+ Sink_M(0): 0.0000 0.0000 Inf
+
+# ---------------------------------
+# Chi2 error estimation
+# ---------------------------------
+ Parent Sink All
+ Number of data sets: 9 0 9
+ Number of parameters: 4 0 4
+ Degrees of Freedom: 5 0 5
+
+ Parent Sink All
+
+ RMSE: 3.4039 NaN 3.4039
+ Chi2Sigma: 2.2876 NaN 2.2876
+ Chi2Err%: 5.7881 NaN 5.7881
+
+# ---------------------------------
+# Parameter estimation
+# ---------------------------------
+
+ Degrees of Freedom: 14
+ Parameter Estimate Lower CI Upper CI St.Dev Prob > t
+ Parent_k1 0.1219 0.0502 0.1935 0.0334 0.0013
+ Parent_k2 0.0879 0.0757 0.1001 0.0057 1.7e-010
+ Parent_tb 2.9984 1.1617 4.8350 0.8563 0.0018
+ Parent_FFS 1.0000
+ Parent_M(0) 101.1066 96.3031 105.9101 2.2396
+ Sink_M(0) 0.0000
+
+# ---------------------------------
+# DT50 and DT90 values
+# ---------------------------------
+ Parent Sink
+ DT50: 6.7257 NaN
+ DT90: 25.0308 NaN
+ Kinetic model: hs sink
+
+# ---------------------------------
+# Additional Statistics
+# ---------------------------------
+# Correlation and R-square of predicted vs. measured data
+ Parent Sink All
+ EF: 0.9945 NaN 0.9945
+ R-square: 0.9948 NaN 0.9948
+
+# Correlation matrix of parameters
+ Parent_k1 Parent_k2 Parent_tb Parent_M
+ Parent_k1 1.0000 0.0001 0.9101 0.6628
+ Parent_k2 0.0001 1.0000 0.1728 0.0000
+ Parent_tb 0.9101 0.1728 1.0000 0.4166
+ Parent_M 0.6628 0.0000 0.4166 1.0000
+
+# ---------------------------------
+# Measured vs. predicted values
+# ---------------------------------
+ Time Compartment Parent Compartment Sink
+ measured predicted residual measured predicted residual
+ 0.0 99.4600 101.1066 -1.6466 NaN 0.0000 NaN
+ 0.0 102.0400 101.1066 0.9334 NaN 0.0000 NaN
+ 1.0 93.5000 89.5056 3.9944 NaN 11.6010 NaN
+ 1.0 92.5000 89.5056 2.9944 NaN 11.6010 NaN
+ 3.0 63.2300 70.1481 -6.9181 NaN 30.9585 NaN
+ 3.0 68.9900 70.1481 -1.1581 NaN 30.9585 NaN
+ 7.0 52.3200 49.3489 2.9711 NaN 51.7577 NaN
+ 7.0 55.1300 49.3489 5.7811 NaN 51.7577 NaN
+ 14.0 27.2700 26.6677 0.6023 NaN 74.4389 NaN
+ 14.0 26.6400 26.6677 -0.0277 NaN 74.4389 NaN
+ 21.0 11.5000 14.4109 -2.9109 NaN 86.6956 NaN
+ 21.0 11.6400 14.4109 -2.7709 NaN 86.6956 NaN
+ 35.0 2.8500 4.2083 -1.3583 NaN 96.8983 NaN
+ 35.0 2.9100 4.2083 -1.2983 NaN 96.8983 NaN
+ 50.0 0.6900 1.1255 -0.4355 NaN 99.9811 NaN
+ 50.0 0.6300 1.1255 -0.4955 NaN 99.9811 NaN
+ 75.0 0.0500 0.1249 -0.0749 NaN 100.9816 NaN
+ 75.0 0.0600 0.1249 -0.0649 NaN 100.9816 NaN
+ 100.0 NaN 0.0139 NaN NaN 101.0927 NaN
+ 100.0 NaN 0.0139 NaN NaN 101.0927 NaN
+ 120.0 NaN 0.0024 NaN NaN 101.1042 NaN
+ 120.0 NaN 0.0024 NaN NaN 101.1042 NaN
+
diff --git a/inst/doc/KinGUI/D_KinGUI.txt b/inst/doc/KinGUI/D_KinGUI.txt index f1c53e9..a79ee5e 100644 --- a/inst/doc/KinGUI/D_KinGUI.txt +++ b/inst/doc/KinGUI/D_KinGUI.txt @@ -1,27 +1,27 @@ -Version: 1.1 -Project: -Testsystem: -Comment: NA -t parent m1 -0 99.46 0 -0 102.04 0 -1 93.5 4.84 -1 92.5 5.64 -3 63.23 12.91 -3 68.99 12.96 -7 52.32 22.97 -7 55.13 24.47 -14 27.27 41.69 -14 26.64 33.21 -21 11.5 44.37 -21 11.64 46.44 -35 2.85 41.22 -35 2.91 37.95 -50 0.69 41.19 -50 0.63 40.01 -75 0.05 40.09 -75 0.06 33.85 -100 NaN 31.04 -100 NaN 33.13 -120 NaN 25.15 -120 NaN 33.31 +Version: 1.1
+Project:
+Testsystem:
+Comment: NA
+t parent m1
+0 99.46 0
+0 102.04 0
+1 93.5 4.84
+1 92.5 5.64
+3 63.23 12.91
+3 68.99 12.96
+7 52.32 22.97
+7 55.13 24.47
+14 27.27 41.69
+14 26.64 33.21
+21 11.5 44.37
+21 11.64 46.44
+35 2.85 41.22
+35 2.91 37.95
+50 0.69 41.19
+50 0.63 40.01
+75 0.05 40.09
+75 0.06 33.85
+100 NaN 31.04
+100 NaN 33.13
+120 NaN 25.15
+120 NaN 33.31
diff --git a/inst/doc/KinGUI/D_SFO_report_detailed.txt b/inst/doc/KinGUI/D_SFO_report_detailed.txt new file mode 100644 index 0000000..24ace5f --- /dev/null +++ b/inst/doc/KinGUI/D_SFO_report_detailed.txt @@ -0,0 +1,94 @@ +Project:
+Testsystem:
+Comment: NA
+
+KinGUI Version: 1.1
+
+Input Data: C:\Documents and Settings\jranke\My Documents\R\mkin.BerliOS\R_packages\kinfit\trunk\inst\doc\KinGUI\D_KinGUI.txt
+
+# =================================
+# Results of the kinetic evaluation
+# =================================
+
+# ---------------------------------
+# Initial values
+# ---------------------------------
+ Initial Value Lower Bound Upper Bound
+ Parent_M(0): 100.0000 0.0000 Inf
+ Parent_k: 0.1000 0.0000 Inf
+ Sink_M(0): 0.0000 0.0000 Inf
+
+# ---------------------------------
+# Chi2 error estimation
+# ---------------------------------
+ Parent Sink All
+ Number of data sets: 9 0 9
+ Number of parameters: 2 0 2
+ Degrees of Freedom: 7 0 7
+
+ Parent Sink All
+
+ RMSE: 3.6160 NaN 3.6160
+ Chi2Sigma: 2.5508 NaN 2.5508
+ Chi2Err%: 6.4539 NaN 6.4539
+
+# ---------------------------------
+# Parameter estimation
+# ---------------------------------
+
+ Degrees of Freedom: 16
+ Parameter Estimate Lower CI Upper CI St.Dev Prob > t
+ Parent_k 0.0979 0.0877 0.1082 0.0048 3.8e-013
+ Parent_FFS 1.0000
+ Parent_M(0) 99.4442 95.5614 103.3271 1.8316
+ Sink_M(0) 0.0000
+
+# ---------------------------------
+# DT50 and DT90 values
+# ---------------------------------
+ Parent Sink
+ DT50: 7.0776 NaN
+ DT90: 23.5112 NaN
+ Kinetic model: sfo sink
+
+# ---------------------------------
+# Additional Statistics
+# ---------------------------------
+# Correlation and R-square of predicted vs. measured data
+ Parent Sink All
+ EF: 0.9919 NaN 0.9919
+ R-square: 0.9919 NaN 0.9919
+
+# Correlation matrix of parameters
+ Parent_k Parent_M
+ Parent_k 1.0000 0.5360
+ Parent_M 0.5360 1.0000
+
+# ---------------------------------
+# Measured vs. predicted values
+# ---------------------------------
+ Time Compartment Parent Compartment Sink
+ measured predicted residual measured predicted residual
+ 0.0 99.4600 99.4442 0.0158 NaN 0.0000 NaN
+ 0.0 102.0400 99.4442 2.5958 NaN 0.0000 NaN
+ 1.0 93.5000 90.1668 3.3332 NaN 9.2774 NaN
+ 1.0 92.5000 90.1668 2.3332 NaN 9.2774 NaN
+ 3.0 63.2300 74.1277 -10.8977 NaN 25.3165 NaN
+ 3.0 68.9900 74.1277 -5.1377 NaN 25.3165 NaN
+ 7.0 52.3200 50.1013 2.2187 NaN 49.3430 NaN
+ 7.0 55.1300 50.1013 5.0287 NaN 49.3430 NaN
+ 14.0 27.2700 25.2417 2.0283 NaN 74.2026 NaN
+ 14.0 26.6400 25.2417 1.3983 NaN 74.2026 NaN
+ 21.0 11.5000 12.7171 -1.2171 NaN 86.7272 NaN
+ 21.0 11.6400 12.7171 -1.0771 NaN 86.7272 NaN
+ 35.0 2.8500 3.2279 -0.3779 NaN 96.2163 NaN
+ 35.0 2.9100 3.2279 -0.3179 NaN 96.2163 NaN
+ 50.0 0.6900 0.7429 -0.0529 NaN 98.7013 NaN
+ 50.0 0.6300 0.7429 -0.1129 NaN 98.7013 NaN
+ 75.0 0.0500 0.0642 -0.0142 NaN 99.3800 NaN
+ 75.0 0.0600 0.0642 -0.0042 NaN 99.3800 NaN
+ 100.0 NaN 0.0055 NaN NaN 99.4387 NaN
+ 100.0 NaN 0.0055 NaN NaN 99.4387 NaN
+ 120.0 NaN 0.0008 NaN NaN 99.4435 NaN
+ 120.0 NaN 0.0008 NaN NaN 99.4435 NaN
+
diff --git a/inst/doc/KinGUI/F_system_KinGUI.txt b/inst/doc/KinGUI/F_system_KinGUI.txt index 92bd722..ba130e0 100644 --- a/inst/doc/KinGUI/F_system_KinGUI.txt +++ b/inst/doc/KinGUI/F_system_KinGUI.txt @@ -1,14 +1,14 @@ -Version: 1.1 -Project: -Testsystem: -Comment: NA -t parent -0 95.6 -3 91.9 -7 86.5 -14 72.9 -28 29.6 -43 10 -56 6.8 -70 3.5 -100 4.2 +Version: 1.1
+Project:
+Testsystem:
+Comment: NA
+t parent
+0 95.6
+3 91.9
+7 86.5
+14 72.9
+28 29.6
+43 10
+56 6.8
+70 3.5
+100 4.2
diff --git a/inst/doc/KinGUI/F_water_KinGUI.txt b/inst/doc/KinGUI/F_water_KinGUI.txt index ce3611d..bd80f86 100644 --- a/inst/doc/KinGUI/F_water_KinGUI.txt +++ b/inst/doc/KinGUI/F_water_KinGUI.txt @@ -1,14 +1,14 @@ -Version: 1.1 -Project: -Testsystem: -Comment: NA -t parent -0 95.6 -3 84.7 -7 74.6 -14 54.1 -28 13.5 -43 4.3 -56 2 -70 0.5 -100 0.8 +Version: 1.1
+Project:
+Testsystem:
+Comment: NA
+t parent
+0 95.6
+3 84.7
+7 74.6
+14 54.1
+28 13.5
+43 4.3
+56 2
+70 0.5
+100 0.8
diff --git a/inst/doc/kinfit.Rnw b/inst/doc/kinfit.Rnw index a433e44..3292fd1 100644 --- a/inst/doc/kinfit.Rnw +++ b/inst/doc/kinfit.Rnw @@ -1,3 +1,4 @@ +% $Id: kinfit.Rnw 125 2011-11-10 07:19:59Z jranke $
%%\VignetteIndexEntry{Routines for fitting kinetic models to chemical degradation data}
%%VignetteDepends{nls}
%%\usepackage{Sweave}
@@ -680,7 +681,7 @@ model are hardly distinguishable. As a consequence, the software packages strongly disagree especially on the model parameter $f$ specifying the
distribution between the kinetic domains that are characterised by the
two kinetic constants. Again, the \Rpackage{kinfit} routine does not
-show conversion for this model and this dataset (Table \ref{tab:vali.DFOP.A}).
+show convergence for this model and this dataset (Table \ref{tab:vali.DFOP.A}).
Fitting the DFOP model with \Rpackage{kinfit} to dataset B yields results
that are very close to the median of the results obtained by other packages,
@@ -912,6 +913,86 @@ The comparison shows that whenever a minimum error level $\chi^2$ was calculated using the \Rpackage{kinfit} package, it was very close to
the value generated by KinGUI.
+\subsection{$R^2$ value}
+
+In a similar manner, the coefficient of determination calculated by kinfit
+according to the formula
+
+\begin{equation}
+R^2 = 1 - RSS / TSS
+\end{equation}
+
+where RSS is the sum of squares of the residuals and TSS is the sum of squares
+of the deviations from the mean value is compared to the model efficiency EF
+calculated by KinGUI based on the same formula (FOCUS 2006, p. 99) as shown
+in Table \ref{tab:vali.R2}. This exercise was done for FOCUS datasets A to D
+only.
+
+<<KinGUI_write, echo=FALSE>>=
+R2.SFO.kinfit <- R2.FOMC.kinfit <- array(dim = 4,
+ dimnames = list(names(kinobjects[1:4])))
+R2.DFOP.kinfit <- R2.HS.kinfit <- array(dim = 4,
+ dimnames = list(names(kinobjects[1:4])))
+for (kinobjectname in names(kinobjects[1:4]))
+{
+ R2.SFO.kinfit[[kinobjectname]] <-
+ kinobjects[[kinobjectname]]$results$stats[["SFO", "R2"]]
+ R2.FOMC.kinfit[[kinobjectname]] <-
+ ifelse(class(kinobjects[[kinobjectname]]$fits$FOMC) == "try-error",
+ NA, kinobjects[[kinobjectname]]$results$stats[["FOMC", "R2"]])
+ R2.DFOP.kinfit[[kinobjectname]] <-
+ ifelse(class(kinobjects[[kinobjectname]]$fits$DFOP) == "try-error",
+ NA, kinobjects[[kinobjectname]]$results$stats[["DFOP", "R2"]])
+ R2.HS.kinfit[[kinobjectname]] <-
+ ifelse(class(kinobjects[[kinobjectname]]$fits$HS) == "try-error",
+ NA, kinobjects[[kinobjectname]]$results$stats[["HS", "R2"]])
+}
+
+EF.SFO.KinGUI <- c(0.9845, 0.9971, 0.9714, 0.9919)
+EF.FOMC.KinGUI <- c(0.9831, 0.9973, 0.9955, 0.9920)
+EF.HS.KinGUI <- c(0.9972, 0.9972, 0.9980, 0.9945)
+EF.DFOP.KinGUI <- c(0.9845, 0.9973, 0.9994, 0.9919)
+names(EF.SFO.KinGUI) <- names(EF.FOMC.KinGUI) <- names(kinobjects[1:4])
+names(EF.DFOP.KinGUI) <- names(EF.HS.KinGUI) <- names(kinobjects[1:4])
+
+R2 <- data.frame(
+ SFO.KinGUI = EF.SFO.KinGUI,
+ SFO.kinfit = round(R2.SFO.kinfit, 4),
+ FOMC.KinGUI = EF.FOMC.KinGUI,
+ FOMC.kinfit = round(R2.FOMC.kinfit, 4),
+ DFOP.KinGUI = EF.DFOP.KinGUI,
+ DFOP.kinfit = round(R2.DFOP.kinfit, 4),
+ HS.KinGUI = EF.HS.KinGUI,
+ HS.kinfit = round(R2.HS.kinfit, 4)
+)
+write.table(R2,
+ file = "R2_comparison.tex",
+ sep=" & ", quote=FALSE, na="",
+ row.names=TRUE, col.names=FALSE, eol = " \\\\ \n")
+@
+
+\begin{table}
+\caption{Comparison of model efficiency (EF) values calculated
+by KinGUI and $R^2$ values calculated by \Rpackage{kinfit}. \label{tab:vali.R2}}
+\vspace{0.5cm}
+\begin{tabular}{lcccccccc}
+\toprule
+ & \multicolumn{2}{c}{SFO} &
+\multicolumn{2}{c}{FOMC} &
+\multicolumn{2}{c}{DFOP} &
+\multicolumn{2}{c}{HS} \\
+Dataset & KinGUI & \Rpackage{kinfit} & KinGUI & \Rpackage{kinfit} &
+KinGUI & \Rpackage{kinfit} & KinGUI & \Rpackage{kinfit} \\
+\midrule
+\input{R2_comparison}
+\bottomrule
+\end{tabular}
+\end{table}
+
+The comparison shows that whenever the comparison was possible, the $R^2$
+value calculated by the \Rpackage{kinfit} package was equal to the model
+efficiency calculated by KinGUI, both rounded to four digits.
+
\section{Conclusion}
The \Rpackage{kinfit} package for \RR{} gives access to the possibility to
diff --git a/inst/doc/kinfit.pdf b/inst/doc/kinfit.pdf Binary files differindex 2945545..d57b999 100644 --- a/inst/doc/kinfit.pdf +++ b/inst/doc/kinfit.pdf diff --git a/inst/doc/references.bib b/inst/doc/references.bib index 53e3bea..8cde4bd 100644 --- a/inst/doc/references.bib +++ b/inst/doc/references.bib @@ -28,8 +28,8 @@ }
@Inproceedings{ schaefer2007,
- title = {{KinGUI}: a new kinetic software tool for evaluations according to FOCUS degradation kinetics},
- author = {D. Sch\"{a}fer and M. Kikolasch and P. Rainbird and B. Harvey},
+ title = {{KinGUI}: a new kinetic software tool for evaluations according to {FOCUS} degradation kinetics},
+ author = {D. Sch\"{a}fer and M. Mikolasch and P. Rainbird and B. Harvey},
booktitle = {Proceedings of the XIII Symposium Pesticide Chemistry},
editor = {Del Re A. A. M. and Capri E. and Fragoulis G. and Trevisan M.},
year = {2007},
|