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Introduction to multivariate data analysis (chemometrics) (2016)

ECTS credits:
3

 

Course parameters:
Language: English
Level of course: PhD course
Semester/quarter: August 2016
Hours:

  • 3 days of lectures and exercises (24 h)
  • 1 day of working with the students data (8 h)
  • Preparation by reading selected book chapters and articles (20 h)
  • Writing report and prepare presentation (20 h)
  • Follow up 1 day presenting data analysis (8 h)

Course fee: 1500 DKK for PhD and master students and AU-FOOD staff (covers 1 year software license and coffee/bread in the morning and afternoon), 5000 DKK for others. A discount is available if the PhD course ‘Introduction to metabolomics’ is also followed.
Capacity limits: max 25, min 10

 

Objectives of the course:
The purpose of the course is to give an introduction to some of the common methods in multivariate data analysis, and give the students tools and knowledge to understand and perform PCA and PLS data analysis on their own data.

 

Learning outcomes and competences:
At the end of the course, the student should be able to:

  • Arrange data in a matrix appropriate for PCA and PLS
  • Apply PCA (exploration) and PLS (regression) on new data and analyze the results
  • Compare and contrast the methods for a given data analysis situation considering the benefits and the pitfalls of the methods
  • Apply the most common standardization methods appropriately
  • Examine relevant plots for outliers in PCA and PLS and thereby classify severe outliers, consider borderline cases and argue for the classification
  • Apply appropriate validation of PLS models and consider the number of PLS components
  • Outline the most common preprocessing methods
  • Outline classification methods such as SIMCA and discriminant PLS
  • Interpret PCA and PLS models described in scientific literature and describe your own results in a scientific way
  • Critically evaluate other students work based on model parameters and knowledge of model characteristics

Compulsory programme:
Attendance for a minimum of 80% of the theoretical and practical lessons is required to obtain the course diploma. Approved report.

 

Course contents:
Multivariate data analysis (chemometrics) can be used to solve problems involving large amounts of multivariate data generated by e.g. spectroscopy, chromatography or time series of many variables. In chemometrics informative patterns are found and interpreted instead of looking at classical, and often inadequate, univariate measures. Chemometrics is widely used in science and in scientific papers. It is important to know what features to use, how to use them correctly and how to interpret plots. Chemometrics include hypothesis generating methods, but can also be used for classification and prediction.

The course will give a thorough introduction to the chemometric methods, Principal Component Analysis (PCA) and Partial Least Squares (PLS) regression, including common data pre-processing.

Some mathematical and statistical expressions will be used in the course and a variety of data (e.g. chemical, sensory and spectroscopic data) will be used as examples.

 

Prerequisites:
Enrolled in a science based Ph.D. programme. Master students can participate as a part their master project in agreement with the supervisor.

 

Name of lecturers:
Post doc Mette Marie Løkke, Department of Food Science, Aarhus University, Denmark
Post doc Ulrik Kræmer Sundekilde, Department of Food Science, Aarhus University, Denmark

 

Type of course/teaching methods:
Lectures, computer exercises, data analysis of your own data, writing and presenting report.

 

Literature:
Selected chapters and papers will be announced later. During the course Latentix will be used for data analysis. A trial version can be downloaded from www.latentix.com and the course fee covers a license code for a year. You will receive a folder with information and printouts from the lectures at the beginning of the course.

 

Course homepage:
None

 

Course assessment:
Passed/not passed assessment based on written report, presentation and discussion of results considering the learning outcomes.

 

 

Provider:
Department of Food Science, Aarhus Universisty

 

Special comments on this course:
The course is organized in combination with the PhD-course ‘Introduction to metabolomics’ and it is possible to follow both courses, although the courses can be taken individually if necessary. There will be a discount if you follow both courses.

 

Time:

Metabolomics only:

  • Thursday 18 August: Lectures
  • Friday 19 August: Lectures
  • Wednesday 24 August: Data preparation

Monday-Thursday 29 August 1 September: Report work

 

  • Thursday 1 September at 22:00: Deadline for handing in report
  • Thursday 8 September: Notice of assessment

 

Chemometrics only:

  • Monday 22 August: Lectures
  • Tuesday 23 August: Lectures
  • Thursday 25 August: Lectures
  • Friday 26 August: Working with own data

Monday-Thursday 29 August 1 September: Report work

 

  • Thursday 1 September at 22:00: Deadline for handing in report
  • Wednesday 7 September: Examination

 

Metabolomics and Chemometrics

  • Thursday 18 August: Lectures
  • Friday 19 August: Lectures
  • Monday 22 August: Lectures
  • Tuesday 23 August: Lectures
  • Wednesday 24 August: Data preparation (metabolomics)
  • Thursday 25 August: Lectures
  • Friday 26 August: Working with own data

Monday-Thursday 29 August 1 September: Report work

 

  • Thursday 1 September at 22:00: Deadline for handing in report
  • Wednesday 7 September: Examination

Place:
Aarhus

 

Registration:
Deadline for registration is Monday, 8 August 2016. Information regarding admission will be sent out no later than two workdays after registration.

For registration: auws.au.dk/Chemometrics2016

If you have any questions, please contact Ulrik Kræmer Sundekilde, e-mail: uksundekilde@food.au.dk

 

 

Course fee:

Metabolomics only:

PhD students and master students enrolled at Danish Universities and AU-FOOD staff: 500 DKK

Others: 3000 DKK

 

Chemometrics only:

PhD students and master students enrolled at Danish Universities and AU-FOOD staff: 1500 DKK

Others: 5000 DKK

 

Metabolomics and Chemometrics

PhD students and master students enrolled at Danish Universities and AU-FOOD staff: 1750 DKK

Others: 7500 DKK

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Revised 16.05.2017