Package com.actelion.research.calc.regression.linear.pls

Class SimPLS

java.lang.Object

com.actelion.research.calc.regression.linear.pls.SimPLS

public class SimPLS
extends java.lang.Object

Title: SimPLS

Description: SimPLS: Simple partial least squares algorithm according: de Jong, S. SIMPLS: An alternative approach to partial least squares regression Chemometrics and Intelligent Laboratory Systems (1993) 18 pp 251-263.

Copyright: Actelion Ltd., Inc. All Rights Reserved This software is the proprietary information of Actelion Pharmaceuticals, Ltd. Use is subject to license terms.

Version:

1.0 21.11.2003 MvK: Start implementation

Author:

Modest von Korff

Field Summary

Fields

Modifier and Type	Field	Description
protected Matrix	B
protected Matrix	ES
protected Matrix	EX
protected Matrix	EY
protected Matrix	P
protected Matrix	Q
protected Matrix	R
protected Matrix	T
protected Matrix	U
protected Matrix	V

Constructor Summary

Constructors

Constructor	Description
SimPLS()

Method Summary

Modifier and Type	Method	Description
Matrix	getExplainedVarS()
Matrix	getExplainedVarX()
Matrix	getExplainedVarY()
Matrix	getP()
Matrix	getQ()
Matrix	getR()
Matrix	getT()
Matrix	getT(Matrix XPreprocessed)
Matrix	getU()
Matrix	getV()
static Matrix	invLinReg_Yhat(Matrix BFromCentered, Matrix Xtest)
static Matrix	invLinReg_Yhat(Matrix B, Matrix Xtrain, Matrix Xtest, Matrix Ytrain)
static void	main(java.lang.String[] args)
void	simPlsSave(Matrix Xtrain, Matrix Ytrain, int facmax)	No explained variance is calculated.
void	simPlsSave(Matrix Xtrain, Matrix Ytrain, Matrix Xtest, Matrix Ytest, int facmax)
void	simPlsSaveExplainedVariance(Matrix Xtrain, Matrix Ytrain, int facmax)	The explained variance is calculated.
java.lang.String	toString(int iDigits)

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Field Detail

R

protected Matrix R

T

protected Matrix T

P

protected Matrix P

Q

protected Matrix Q

U

protected Matrix U

V

protected Matrix V

B

protected Matrix B

EX

protected Matrix EX

EY

protected Matrix EY

ES

protected Matrix ES

Constructor Detail

SimPLS

public SimPLS()

Method Detail

invLinReg_Yhat

public static Matrix invLinReg_Yhat(Matrix B,
                                    Matrix Xtrain,
                                    Matrix Xtest,
                                    Matrix Ytrain)

Parameters:

B -

Xtrain - uncentered matrix. Is used to center Xtest.

Xtest - uncentered matrix. Will be centered in method.

Ytrain - uncentered matrix. Is used to de-center Yhat.

Returns:

invLinReg_Yhat

public static Matrix invLinReg_Yhat(Matrix BFromCentered,
                                    Matrix Xtest)

Parameters:

BFromCentered - must be calculated from centered X and Y data.

Xtest -

Returns:

getExplainedVarS

public Matrix getExplainedVarS()

getExplainedVarX

public Matrix getExplainedVarX()

getExplainedVarY

public Matrix getExplainedVarY()

getP

public Matrix getP()

getQ

public Matrix getQ()

getR

public Matrix getR()

getT

public Matrix getT()

getU

public Matrix getU()

getV

public Matrix getV()

simPlsSave

public void simPlsSave(Matrix Xtrain,
                       Matrix Ytrain,
                       int facmax)

No explained variance is calculated. B = null; EX = null; EY = null; ES = null;

Parameters:

Xtrain -

Ytrain -

facmax -

simPlsSaveExplainedVariance

public void simPlsSaveExplainedVariance(Matrix Xtrain,
                                        Matrix Ytrain,
                                        int facmax)

The explained variance is calculated. This is a time consuming process, the calculation of the correlation coefficient is takes longer than the PLS calculation itself.

Parameters:

Xtrain -

Ytrain -

facmax -

simPlsSave

public void simPlsSave(Matrix Xtrain,
                       Matrix Ytrain,
                       Matrix Xtest,
                       Matrix Ytest,
                       int facmax)

getT

public Matrix getT(Matrix XPreprocessed)

Parameters:

XPreprocessed - has to be preprovcessed with XTrain. I.e. cebntered by the mean values of XTrain.

Returns:

main

public static void main(java.lang.String[] args)

toString

public java.lang.String toString(int iDigits)