Conventional Chemometric Tools

Many conventional chemometric tools are based on statistical data models. These include PLS, PCR, and PCA. Here, we review some of the mathematics behind these tools and give example implementations in python to improve one’s intuition behind these methods.

Ordinary Least Squares Regression (OLS)

Principal Components Analysis (PCA) and Principal Component Regression (PCR)

Projection to Latent Structures (PLS)

Linear Discriminant Analysis

Partial Least Squares - Discriminant Analysis (PLS-DA)

Soft Independent Modeling of Class Analogies (SIMCA)