Data file : /home/henricsn/combine2go/data/trypsin/mod17_151205/golpe-bos/trypsin-model.dat Comment : Extraction from set6.dat Number of variables = 460 Number of experiments = 11 Number of X-variables = 452 , Y-variables = 1 Loading : 1 A13.0 2 A12.0 3 A18.0 4 A15.0 5 A01.0 6 A16.0 10 A09.0 12 A14.0 15 A50.0 18 A54.0 21 A57.0 Active X-variables (SS > 1.0E-7) = 178 Active Y-variables (SS > 1.0E-7) = 1 Active X-variables after PRETREATMENT = 178 Active Y-variables after PRETREATMENT = 1 Principal Component Analysis (PCA) 11 objects 178 X-var components XVarExp XAccum 1 40.4302 40.4302 2 30.1327 70.5629 3 12.5007 83.0636 4 5.3298 88.3935 5 3.2215 91.6150 PCA Rank Validation - using 4 random groups components PRESS Seps R 1 1.1972e+02 1.0948e+02 1.0935 2 3.4713e+01 5.8565e+01 0.5927 3 2.5567e+01 2.5668e+01 0.9961 4 5.2213e+01 1.2893e+01 4.0497 5 1.0377e+01 7.5566e+00 1.3732 Partial Least Squares (PLS) 11 objects 178 X-var 1 Y-var Y1 components XVarExp XAccum SDEC r2 0 0.0000 0.0000 0.9557 0.0000 1 21.7946 21.7946 0.6042 0.6003 2 23.6972 45.4918 0.4157 0.8108 3 34.1669 79.6587 0.3193 0.8884 4 7.7870 87.4457 0.1961 0.9579 5 2.1612 89.6069 0.1028 0.9884 PLS Model Validation - LOO Y1 components SDEP SDEV(sdep) q2 0 1.0512 - -0.2100 1 0.9365 - 0.0397 2 0.7556 - 0.3749 3 0.6945 - 0.4719 4 0.5691 - 0.6453 5 0.4999 - 0.7264 Deleted unselected vars. (D-Optimal) 1 : 178 -> 89 Comp.=3 , Tue Dec 20 15:46:33 2005 Active X-variables after VAR. SELECT. = 89 *** FFD Variable Selection Started *** Max. dimensionality : 3 Validation Mode : LOO Recalculate weights : yes Comb./Var. ratio : 2.0 Use groups : Uncertains : Retain Fold-over design : no perc. of dummies : 20 Deleted unselected vars. (F.Factorial) 1 : 89 -> 85 Comp.=3 , Tue Dec 20 15:46:47 2005 Active X-variables after VAR. SELECT. = 85 Principal Component Analysis (PCA) 11 objects 85 X-var components XVarExp XAccum 1 39.2675 39.2675 2 30.6999 69.9674 3 12.1012 82.0686 4 8.8232 90.8918 5 2.1353 93.0271 PCA Rank Validation - using 4 random groups components PRESS Seps R 1 5.1968e+01 6.5337e+01 0.7954 2 3.5827e+01 3.5633e+01 1.0054 3 1.5925e+01 1.5628e+01 1.0189 4 5.2606e+00 8.1466e+00 0.6457 5 3.3621e+00 3.5390e+00 0.9500 Partial Least Squares (PLS) 11 objects 85 X-var 1 Y-var Y1 components XVarExp XAccum SDEC r2 0 0.0000 0.0000 0.9557 0.0000 1 24.3708 24.3708 0.5000 0.7263 2 27.0035 51.3742 0.3478 0.8676 3 25.7237 77.0979 0.2123 0.9506 4 12.7091 89.8071 0.1812 0.9640 5 1.6435 91.4505 0.0963 0.9898 PLS Model Validation - LOO Y1 components SDEP SDEV(sdep) q2 0 1.0512 - -0.2100 1 0.7711 - 0.3490 2 0.5793 - 0.6326 3 0.4598 - 0.7685 4 0.3986 - 0.8260 5 0.4613 - 0.7670 External PLS predictions for /home/henricsn/combine2go/data/trypsin/mod17_151205/golpe-bos/output.dat 1 A13.0 Exper: -8.073 Pred:( 1 ) -7.489 ( 2 ) -7.833 ( 3 ) -7.967 ( 4 ) -8.158 ( 5 ) -8.093 2 A12.0 Exper: -7.456 Pred:( 1 ) -8.091 ( 2 ) -8.108 ( 3 ) -7.713 ( 4 ) -7.612 ( 5 ) -7.659 3 A18.0 Exper: -9.544 Pred:( 1 ) -9.319 ( 2 ) -8.933 ( 3 ) -9.345 ( 4 ) -9.335 ( 5 ) -9.552 4 A15.0 Exper: -9.931 Pred:( 1 ) -9.744 ( 2 ) -9.947 ( 3 ) -9.605 ( 4 ) -9.735 ( 5 ) -9.921 5 A01.0 Exper: -9.436 Pred:( 1 ) -9.724 ( 2 ) -9.712 ( 3 ) -9.453 ( 4 ) -9.502 ( 5 ) -9.354 6 A16.0 Exper: -8.667 Pred:( 1 ) -9.264 ( 2 ) -8.914 ( 3 ) -9.126 ( 4 ) -9.052 ( 5 ) -8.753 7 A06.0 Exper: +8.889e+05 Pred:( 1 ) -9.031 ( 2 ) -8.421 ( 3 ) -8.54 ( 4 ) -8.522 ( 5 ) -8.785 8 A11.0 Exper: -10.47 Pred:( 1 ) -8.63 ( 2 ) -8.008 ( 3 ) -8.227 ( 4 ) -8.32 ( 5 ) -8.335 9 A17.0 Exper: +8.889e+05 Pred:( 1 ) -9.25 ( 2 ) -8.901 ( 3 ) -9.226 ( 4 ) -9.343 ( 5 ) -9.062 10 A09.0 Exper: -7.833 Pred:( 1 ) -7.915 ( 2 ) -7.913 ( 3 ) -7.812 ( 4 ) -7.707 ( 5 ) -7.626 11 A03.0 Exper: -9.304 Pred:( 1 ) -9.713 ( 2 ) -9.999 ( 3 ) -10.42 ( 4 ) -10.27 ( 5 ) -10.05 12 A14.0 Exper: -9.722 Pred:( 1 ) -9.814 ( 2 ) -10.02 ( 3 ) -9.815 ( 4 ) -9.665 ( 5 ) -9.7 13 A04.0 Exper: -10.85 Pred:( 1 ) -9.953 ( 2 ) -9.84 ( 3 ) -9.379 ( 4 ) -9.198 ( 5 ) -9.127 14 A10.0 Exper: +8.889e+05 Pred:( 1 ) -8.774 ( 2 ) -9.105 ( 3 ) -9.296 ( 4 ) -9.198 ( 5 ) -9.671 15 A50.0 Exper: -9.23 Pred:( 1 ) -8.582 ( 2 ) -8.787 ( 3 ) -9.116 ( 4 ) -9.009 ( 5 ) -9.204 16 A52.0 Exper: +8.889e+05 Pred:( 1 ) -8.356 ( 2 ) -8.381 ( 3 ) -8.404 ( 4 ) -8.453 ( 5 ) -8.45 17 A53.0 Exper: -9.955 Pred:( 1 ) -8.604 ( 2 ) -8.806 ( 3 ) -9.044 ( 4 ) -8.93 ( 5 ) -9.064 18 A54.0 Exper: -10.71 Pred:( 1 ) -9.962 ( 2 ) -10.51 ( 3 ) -10.82 ( 4 ) -10.87 ( 5 ) -10.75 19 A55.0 Exper: +8.889e+05 Pred:( 1 ) -8.081 ( 2 ) -8.123 ( 3 ) -7.692 ( 4 ) -7.618 ( 5 ) -7.772 20 A56.0 Exper: -8.483 Pred:( 1 ) -7.979 ( 2 ) -8.026 ( 3 ) -7.814 ( 4 ) -7.925 ( 5 ) -8.013 21 A57.0 Exper: -8.305 Pred:( 1 ) -9.004 ( 2 ) -8.228 ( 3 ) -8.14 ( 4 ) -8.263 ( 5 ) -8.293 Y_1 Components SDEP (external) 0 433737.7555 1 433737.5972 2 433737.5540 3 433737.5828 4 433737.5684 5 433737.6260