Chemometrics

Julien Wist / 2017 / Universidad del Valle
Andrés Bernal / 2017 / ???
Torben Kimhofer / 2018 / Imperial College, London

An up-to-date version of this notebook can be found here: https://github.com/jwist/chemometrics/

PCA (biological variation, biological outliers)

• when to exclude outliers and when not?
• $R^2$ analysis of PCs

PLS...

• $R^2$
• $Q^2$
• number of components (how to interpret PLS with more than one component)

o-PLS

• $Q^2$ interpretation

overfitting and strategies to detect overfitting

• cross-validations procedures
• permutation
• external validation (double cross validation loop)

loading stability