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PLS Model Building

SchrödingerCheminformaticsModeling
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PLS analysis is carried out on input data to build a multiple linear regression model that can then be applied to other data sets. Both training set and testing set are required as input, these can be created using the Partitioning or Row Splitter KNIME nodes. Input data must contain 2 or more columns of numerical data, for the independent variables (X) and the dependent variable (Y).

Backend implementation

utilities/canvasPLS
canvasPLS is used to implement this node.

Node details

Input ports
  1. Type: Table
    Training set variables
    Numerical data of the training set variables
  2. Type: Table
    Test set variables
    Numerical data of the test set variables (identical Variable columns as defined for the Training set)
Output ports
  1. Type: Table
    PLS Model and statistics for each factor
    PLS Model and statics for each factor
  2. Type: Table
    Factor loadings
    Factor loadings
  3. Type: Table
    Plot data
    Plot data showing observed and predicted values of Y for both the training and test sets.

Extension

The PLS Model Building node is part of this extension:

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Related workflows & nodes

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