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Discovering Partial Least Squares with JMP by Marie Gaudard, Ian Cox

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5Predicting Biological Activity

Background

The Data

Data Table Description

Initial Data Visualization

A First PLS Model

Our Plan

Performing the Analysis

The Partial Least Squares Report

The SIMPLS Fit Report

Other Options

A Pruned PLS Model

Model Fit

Diagnostics

Performance on Data from Second Study

Comparing Predicted Values for the Second Study to Actual Values

Comparing Residuals for Both Studies

Obtaining Additional Insight

Conclusion

Background

The example in this chapter comes from the field of drug discovery. New drugs are developed from chemicals that are biologically active. Because testing a compound for biological activity is expensive, chemists attempt to predict biological activity from other cheaper chemical measurements. In fact, ...

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