Principal Component Analysis

Paul Murray Catalysis Consulting offers training in all aspects of the implementation of PCA including:

  • The theory and implementation of PCA.
  • The selection of suitable properties for chemical datasets to generate appropriate PCA maps.
  • The selection of materials from PCA maps to enable the efficient understanding of the chemical space and requirements of the chemical reaction.
  • The selection of the appropriate experimental designs to incorporate PCA and the analysis of the resulting experimental data.
  • Partial Least Squares (PLS) modelling to understand the properties of materials that play a significant role in optimum reaction development and prediction of suitability of additional materials for the chosen reaction.
  • The prediction of reaction outcomes from the model.
  • The use of SIMCATM software to carry out PCA analysis and subsequent modelling.
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