Universität Wien FIND

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270148 PR Data science in metabolomics and proteomics (2021W)

3.00 ECTS (3.00 SWS), SPL 27 - Chemie
Continuous assessment of course work


Note: The time of your registration within the registration period has no effect on the allocation of places (no first come, first served).


max. 20 participants
Language: German





Aims, contents and method of the course

This course will be taught in English.

Background: Modern LC-HRMS based metabolomics or proteomics studies generate large experimental datasets (several GB of raw data). Especially in hypothesis-generating experimental approaches it is impossible to manually investigate this data or to manually process it in an efficient, controlled and reproducible and thus consistent manner. For this, specific and tailored software tools and programs need to be used. Furthermore, the users of these tools need to know their inner working mechanisms (algorithms) in order to efficiently and reliably evaluate and judge the outcome of such a data evaluation.

Aim: In this lecture the students will get to know the fundamental approaches of untargeted metabolomics or proteomics experiments based on LC-HRMS measurements. Using a large metabolomics dataset, the students will carry out the initial data processing of the raw-data (peak-picking, grouping, optional retention-time alignment, integration of peak areas) with XCMS in the programming language R. The students will gain an understanding of and optimize the parameters and functions of the XCMS software package and be able to visualize and evaluate the detected compounds. Moreover, they will be able to export them into a comprehensive data matrix. Additionally, a rough overview of basic and currently frequently used statistical methods, which can be used to generate new biological hypothesis, will be presented.

Contents: The lecture will cover the following topics:
• Introduction to the programming language R
• Import of LC-HRMS datasets into R
• Algorithms and functions of XCMS and CAMERA
• Explanation of parameters of XCMS
• Semi-automated optimization of the used data processing parameters to improve the analysis
• Export of the detected compounds into a data matrix
• Brief overview of basic and advanced statistical methods using the evaluated dataset
The course is organized into a lecture part as well as practical work in R, where the students will evaluate the dataset themselves.

Methods: This course will be conducted via presentations, practical work either alone or in form of small groups, discussions between the students and student presentations, among others.

Note: The students will use a central R-Installation. Each student needs to bring a laptop, which can access the university’s network.

• Confident handling of PCs
• Confidence with MS Office Excel with a special focus on formulas
• Knowledge about LC-HRMS datasets

Assessment and permitted materials

Methods used to evaluate the students’ performances:
• Active participation during the course
• Written final exam on the (presented) contents
• Presentation of the carried-out dataset evaluation

Should it be necessary, students may be invited to an interview with the course instructor. This interview will then also count for the final mark.

Permitted aids: R-Documentation (offline)

Minimum requirements and assessment criteria

Students must be present during the first lecture of the course. Moreover, they have to participate in at least 75% of the course.

In order to pass the course, students must reach at least 50% of the maximum possible points. Additionally, each evaluation criteria must be evaluated positively.

Assessment criteria:
Students can earn a maximum of 100 points during the lecture. These are divided into:
• Active participation: 30 points
• Final exam: 40 points
• Presentation of the dataset evaluation: 30 points

The final marks are:
• 1 (A): 100 - 89 points
• 2 (B): 88 - 76 points
• 3 (C): 75 - 63 points
• 4 (D): 62 - 50 points
• 5 (F): 49 - 0 points
(Points will be rounded in favour of the student.)

Examination topics

The contents of the lectures and practical work.

Reading list

The programming language R is open source and thus a large number of teaching materials are available free of charge for the students, which should be read and studied prior to the course. Some of these are:

XCMS and CAMERA are two commonly used software packages. They are also freely available and more information about them can be found at:

Association in the course directory

AN-2, BC-1, CHE II-1

Last modified: We 20.10.2021 15:09