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**SchrÃ¶dinger extension for KNIME Workbench** version **20.3.139.202008121324** by **SchrÃ¶dinger**

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).

canvasPLS is used to implement this node.

- Column containing structure titles
- Select the column containing the title for each structure
- Include input columns in output data
- If selected, output plot data will also contain all input columns
- Output PLS model name
- The name of the output PLS model should be entered here
- X variables
- Select the independent X variables for the analysis
- Y variable
- Select the dependent Y variable (must not be the same as any X variable)
- Maximum number of PLS factors
- Specify the maximum number of PLS factors to use in the regression model. Regression models are built for increasing numbers of PLS factors up to this number.
- Stop adding PLS Factors when SD drops to N
- Select this option to stop adding PLS factors when the standard deviation of the regression drops below the value specified in the text box. Using this option could result in fewer PLS factors than the number specified in the Maximum number of PLS factors box.
- Autoscale X variables
- Scale the X variables by dividing the values of each property by the standard deviation in the value of the property.
- Eliminate X variables with [t-value] less than N
- Eliminate X variables whose t-value is less than the value given in the text box.

- Numerical data of the training set variables
- Numerical data of the test set variables (identical Variable columns as defined for the Training set)

- PLS Model and statics for each factor
- Factor loadings
- Plot data showing observed and predicted values of Y for both the training and test sets.

- Log view of PLS Model Building
- Log view of PLS Model Building
- Program out view of PLS Model Building
- Program out view of PLS Model Building

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To use this node in KNIME, install Schrödinger Extensions for KNIME from the following update site:

KNIME 4.2

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