NWI-MOL109
Chemometrics for Molecular Life Sciences
Course infoSchedule
Course moduleNWI-MOL109
Credits (ECTS)6
CategoryBA (Bachelor)
Language of instructionEnglish
Offered byRadboud University; Faculty of Science; Moleculaire Wetenschappen;
Lecturer(s)
PreviousNext 5
Lecturer
dr. C.G. Bertinetto
Other course modules lecturer
Lecturer
A.J. Carnoli, MSc
Other course modules lecturer
Lecturer
H.A. van den Doel
Other course modules lecturer
Lecturer
dr. L. Galvis Rojas
Other course modules lecturer
Contactperson for the course
dr. J.J. Jansen
Other course modules lecturer
Academic year2018
Period
KW3  (28/01/2019 to 07/04/2019)
Starting block
KW3
Course mode
full-time
Remarks-
Registration using OSIRISYes
Course open to students from other facultiesYes
Pre-registrationNo
Waiting listNo
Placement procedure-
Aims
The course teaches the student to apply and familiarize him/herself with the techniques that constitute the cornerstones of modern Chemical data analysis. These data visualization and analysis techniques are crucial in contemporary biomedicine.
At the end of the course the student:
  • ...knows the principles of the most important chemometrical methods;
  • ...can select the proper technique, based on the biological/biochemical question;
  • ...can apply each technique in the correct context on several real life data sets of different size and complexity;
  • ...can correctly interpret and validate the results and can translate them to answers to the biological/biochemical question.
The course is related to the course Chemometrics (MOL065), however in this course (MOL109) the focus will be on the correct application, validation and interpretation of the results, using a user friendly, dedicated data analysis program. No programming skills are required to successfully follow this course.
Content
During the statistics course, the main focus was on univariate chemical and biological data analysis. However, modern life sciences experiments yield multivariate measurements on chemical and biological systems. Examples are NMR spectra, NIR spectra or mass spectral data. Analysis of such data requires techniques that take the multivariate character of the data into account, providing improved results as compared to simple univariate analysis. This in turn leads to better (disease) understanding or predictions. In general more and better information is obtained from life sciences experiments using multivariate data analysis methods.
This course provides you with the main tools for multivariate data visualization and analysis.
The course gives an overview of the basic chemometric methods, sometimes described as 'Chemical Data Science’, using examples, relevant for molecular life scientists.  The methods that will be covered are :
  • Exploratory Analysis of multivariate data
  • Clustering 
  • Classification
  • Multivariate regression and prediction
The course will focus on methods to handle experiemntal measurements as data, with a focus on the extraction of biomedical information (i.e. biomarkers). The course will treat applications in metabolomics, proteomics and genomics. During the course the various chemometric techniques are studied and exercised thoroughly, with a focus on interpretation of the resulting models in a validated and robust way. 
The course is obligatory for students doing a master internship at the Department of Analytical Chemistry.
Additional comments
• This course is a follow up of the data analysis topics in the 'RNA' course NWI-MOL107.
• A follow-up course is Pattern Recognition in the Natural Sciences (SM299).
• The course will be given in parallel with the course Chemometrics (MOL065), which focuses on a deeper understanding of the chemometric techniques.

Topics
• Multivariate analysis, Principal Component Analysis (PCA)
• Clustering techniques (hierarchical, k-means)
• Classification (discriminant analysis, nearest-neighbour methods)
• Multivariate regression (PCR, PLS)
• Validation strategies.

Test information
Four assignments: three in pairs of students, forth individual. All grades must be sufficient and the forth assignment counts for 50% in the final grade.

Prerequisites
• Statistics (NWI-MOL028)
• Basic Linear Algebra is beneficial.

This is a course in the theme 'Methods'.

Required materials
Reader
At the course web site (webchem2.science.ru.nl/chemometrics-MLW/) the students can find a reader, a guide to the computer excercises, and several data sets.

Recommended materials
Book
Esbensen, Kim H. & Swarbrick, Brad; Multivariate Data Analysis 6th edition; An introduction to Multivariate Analysis, Process Analytical Technology and Quality by Design.
ISBN:978-82-691104-0-1
Title:Multivariate Data Analysis 6th edition; An introduction to Multivariate Analysis, Process Analytical Technology and Quality by Design.
Author:Esbensen, Kim H. & Swarbrick, Brad
Publisher:Camo Software AS

Instructional modes
Computer training / indiv. project work
Attendance MandatoryYes

Remark
16 h computer training
12 h individual project work
4 h response lecture

Lecture
Attendance MandatoryYes

Project
Attendance MandatoryYes

Zelfstudie
Attendance MandatoryYes

Tests
Assignments
Test weight1
Test typeAssignment
OpportunitiesBlock KW3, Block KW4

Final assignment
Test weight1
Test typeAssignment
OpportunitiesBlock KW3, Block KW4