From 3a6b9f52c74d6ef88a8d32c50e42864b3f251719 Mon Sep 17 00:00:00 2001 From: jranke Date: Thu, 15 Mar 2012 15:54:14 +0000 Subject: Update kinfit and mkin to the latest version published on BerliOS. git-svn-id: svn+ssh://svn.r-forge.r-project.org/svnroot/kinfit/pkg/kinfit@17 edb9625f-4e0d-4859-8d74-9fd3b1da38cb --- inst/doc/KinGUI/A_DFOP_report_detailed.txt | 86 +++++++++++++++++++++++++ inst/doc/KinGUI/A_FOMC_report_detailed.txt | 83 ++++++++++++++++++++++++ inst/doc/KinGUI/A_HS_report_detailed.txt | 86 +++++++++++++++++++++++++ inst/doc/KinGUI/A_KinGUI.txt | 26 ++++---- inst/doc/KinGUI/A_SFO_report_detailed.txt | 80 +++++++++++++++++++++++ inst/doc/KinGUI/B_DFOP_report_detailed.txt | 86 +++++++++++++++++++++++++ inst/doc/KinGUI/B_FOMC_report_detailed.txt | 83 ++++++++++++++++++++++++ inst/doc/KinGUI/B_HS_report_detailed.txt | 86 +++++++++++++++++++++++++ inst/doc/KinGUI/B_KinGUI.txt | 26 ++++---- inst/doc/KinGUI/B_SFO_report_detailed.txt | 80 +++++++++++++++++++++++ inst/doc/KinGUI/C_DFOP_report_detailed.txt | 87 +++++++++++++++++++++++++ inst/doc/KinGUI/C_FOMC_report_detailed.txt | 84 ++++++++++++++++++++++++ inst/doc/KinGUI/C_HS_report_detailed.txt | 87 +++++++++++++++++++++++++ inst/doc/KinGUI/C_KinGUI.txt | 28 ++++---- inst/doc/KinGUI/C_SFO_report_detailed.txt | 81 +++++++++++++++++++++++ inst/doc/KinGUI/D_DFOP_report_detailed.txt | 100 +++++++++++++++++++++++++++++ inst/doc/KinGUI/D_FOMC_report_detailed.txt | 97 ++++++++++++++++++++++++++++ inst/doc/KinGUI/D_HS_report_detailed.txt | 100 +++++++++++++++++++++++++++++ inst/doc/KinGUI/D_KinGUI.txt | 54 ++++++++-------- inst/doc/KinGUI/D_SFO_report_detailed.txt | 94 +++++++++++++++++++++++++++ inst/doc/KinGUI/F_system_KinGUI.txt | 28 ++++---- inst/doc/KinGUI/F_water_KinGUI.txt | 28 ++++---- inst/doc/kinfit.Rnw | 83 +++++++++++++++++++++++- inst/doc/kinfit.pdf | Bin 177393 -> 264306 bytes inst/doc/references.bib | 4 +- 25 files changed, 1579 insertions(+), 98 deletions(-) create mode 100644 inst/doc/KinGUI/A_DFOP_report_detailed.txt create mode 100644 inst/doc/KinGUI/A_FOMC_report_detailed.txt create mode 100644 inst/doc/KinGUI/A_HS_report_detailed.txt create mode 100644 inst/doc/KinGUI/A_SFO_report_detailed.txt create mode 100644 inst/doc/KinGUI/B_DFOP_report_detailed.txt create mode 100644 inst/doc/KinGUI/B_FOMC_report_detailed.txt create mode 100644 inst/doc/KinGUI/B_HS_report_detailed.txt create mode 100644 inst/doc/KinGUI/B_SFO_report_detailed.txt create mode 100644 inst/doc/KinGUI/C_DFOP_report_detailed.txt create mode 100644 inst/doc/KinGUI/C_FOMC_report_detailed.txt create mode 100644 inst/doc/KinGUI/C_HS_report_detailed.txt create mode 100644 inst/doc/KinGUI/C_SFO_report_detailed.txt create mode 100644 inst/doc/KinGUI/D_DFOP_report_detailed.txt create mode 100644 inst/doc/KinGUI/D_FOMC_report_detailed.txt create mode 100644 inst/doc/KinGUI/D_HS_report_detailed.txt create mode 100644 inst/doc/KinGUI/D_SFO_report_detailed.txt (limited to 'inst/doc') 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. + +<>= +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 index 2945545..d57b999 100644 Binary files a/inst/doc/kinfit.pdf and b/inst/doc/kinfit.pdf differ 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}, -- cgit v1.2.1