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The output consists of the following parts:
- cross-validation
- PLS components: variance explained for x and y
- the actual model
- the observed, predicted and residual values of all the compounds
- more PLS statistics (column means, P vector)
- optionally the user can create x-y plots of any of the PLS
vectors, observed or predicted values
CROSS VALIDATION
Working with 1 PLS Components
CROSS VALIDATION RESULTS
Principle component number 1:
Partial PRESS for group 1 = 375374.6
Partial PRESS for group 2 = 275348.9
Partial PRESS for group 3 = 282589.7
Partial PRESS for group 4 = 413878
Sum of y variance before = 2027710
PRESS/SDBEF = .8151015
Column means were removed.
Number of Dependent Variables : 1
Number of Independent Variables: 2
Number of observations: 296
PLS component 1 :
X variance explained, this component: .996898760297766
accumulated: .996898760297766
Y variance explained, this component: .377643510112438
accumulated: .377643510112438
The Actual Model:
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PLS Model Regression Coefficients:
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Y = Literature Boiling Point (C)
-- Intercept: 60.54151
-- Log P: .1137258
-- MR: 2.25315
Predicted Literature Boiling Point (C) for all compounds
Name(observed y, predicted y, residual)
---------------------------------------
triisononyl trimellitate( 311 , 456.4935 , -145.4935 , (F = 7.383684E-06))
ditridecyl phthalate( 286 , 428.0999 , -142.0999 , (F = 4.379508E-04))
triisooctyl trimelliate( 300 , 425.0979 , -125.0979 , (F = 6.390917E-05))
diisodecyl phthalate( 250 , 365.2788 , -115.2788 , (F = 4.110049E-05))
diisodecyl phthalate( 256 , 365.2788 , -109.2788 , (F = 4.110049E-05))
dibutyl stearate(?, 352.4491 , ?)
diisononyl phthalate( 245 , 344.3482 , -99.34821 , (F = 8.36994E-06))
diisononyl adipate( 233 , 331.4888 , -98.48884 , (F = 1.263267E-04))
triethylene glycol oleyl ether(?, 329.5998 , ?)
dioctyl phthalate(?, 323.4476 , ?)
diisooctyl phthalate( 230 , 323.4178 , -93.41779 , (F = 3.905712E-07))
... and so on for all the compounds in the data base...
--COLUMN MEANS--
Y variables:
Literature Boiling Point (C): 137.8491
X variables:
Log P: 1.92405
MR: 34.21377
Y variance for Literature Boiling Point (C): 25940.37
X variance for Log P: 9.363692
X variance for MR: 1681.273
The P vector is the x variable loadings
--P VECTOR COMPONENT 1 --
Log P: 8.9
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