Chemometrics in Metabolomics

Course Description

Metabolomics is an emerging discipline in the field of systems biology. It requires some specialized chemometric methods to both pre-process and process the complex data. Examples of these methods will be given and one method specifically designed to analyze metabolomics data (ASCA) will be explained in more detail. The course will also include hands-on computer time for participants to work on an ASCA problem using MATLAB and ASCA software.


Linear Algebra for Chemometricians, MATLAB for Chemometricians and Chemometrics I -- PCA, or equivalent experience.

Course Outline

1.0 Introduction to metabolomics
  1.1 What is metabolomics?
  1.2 Which kind of measuring techniques are used?
  1.3 What kind of preprocessing is needed?
  1.4 What kind of data does it generate and how does this differ from ‘normal’ chemometric data?

2.0 ASCA theory
  2.1 Refreshing Analysis of Variance
  2.2 Simultaneous Component Analysis
  2.3 ASCA 

3.0 ASCA hands-on practice
  3.1 Explaining the background of the exercise
  3.2 Practical exercise
  3.3 Discussing the results

4.0 Practical examples of metabolomics
  4.1 Biomedical sciences: biomarkers for disease and challenge tests
  4.2 Biotechnology: metabolic engineering and synthetic biology
  4.3 Nutritional sciences: nutrikinetics