Introduction to mass spectrometry techniques and analysis

2.12. - Part1 - MS principles and instrumentation (Rayko Halitschke/Jerrit Weißflog, A1.041)
How are mass spectra generated and what information can be obtained from them?
In this course we will give a basic introduction to mass spectrometry. We will discuss current mass spectrometer technology and applications, with a focus on techniques relevant to chemical ecology research. The course will prepare the students to select appropriate MS techniques pertaining to their analytical problems and also provides the background knowledge for advanced data analysis and evaluation procedures. Topics covered include:

• operating principles and terminology
• spectral information
• ionization techniques (EI, ESI, APCI, MALDI, …)
• mass analyzer instrumentation and applications
• hyphenation (GC-MS, LC-MS)
• …

3.12. - Part2 - Preprocessing with MZmine (Henriette Uthe, A1.009)

In the Metabolomics Data Processing course, we will take a closer look at the individual steps involved in this part of the metabolomics workflow:

• What data make up the chromatograms and spectra?
• What information is embedded in the data?
• How are multidimensional mass spectrometry data of multiple samples summarized into a feature table?
• What parameters are involved in this process?
• How can I find the right parameters?

I will use HPLC-MS Data and MzMine 3 to show the processing details. You´re free to bring your laptop and follow the hands on part.

4.12. - Part3 - Feature annotation using SIRIUS (Jonas Emmert, A1.009)
SIRIUS is a java-based software framework for the analysis of LC-MS/MS data of metabolites and other "small molecules of biological interest". SIRIUS comprises several workflows, including

• molecular formula annotation (SIRIUS + ZODIAC)
• fingerprint prediction and compound class prediction (CSI:FingerID + CANOPUS)
  
• structure database searching (CSI:FingerID + COSMIC)
  
• de novo structure generation (MSNovelist)
  

The workshop will first cover the tools in theory before starting a hands-on session where participants will be guided through a complete data processing workflow using the SIRIUS graphical user interface.