[ 491ANCHMSPU19 ] UE Interpretation of MS and IR Spectra

Workload Education level Study areas Responsible person Hours per week Coordinating university
1,5 ECTS M2 - Master's programme 2. year Chemistry Markus Himmelsbach 1 hpw Johannes Kepler University Linz
Detailed information
Original study plan Master's programme Chemistry and Chemical Technology (CCT) 2019W
Objectives The exercises cover topics regarding successful hyphenation of separation techniques with mass spectrometry, interpretation of mass spectra signals, understanding MS fragmentation patterns as well as the interpretation of IR spectra.
Subject 1. Hyphenations: Information on GC-MS, LC-MS and CE-MS are presented, focusing on very important practical restrictions (solvents, additives, parameters) and optimizing the hyphenation for best data quality. Terms like total ion current chromatogram TIC(C), extracted ion chromatogram EIC and base peak chromatogram BPC are explained and used.

2. Interpretation of mass spectra signals: Learning to get the right information from complex mass spectra, recognizing the adducts, charge states, isotopes and fragments. Examples are shown how to use isotope patterns for structure elucidation. Benefits and limitations regarding MS resolution and accurate mass are evaluated.

3. MS fragmentation patterns: Typical cleavages, rearrangements and eliminations are presented, and examples of different organic molecules are analyzed. CID of peptides is also covered within this chapter.

4. Interpretation of IR spectra deals with the most important functional groups and their characteristic vibrational bands, examples are shown and exercised.

Criteria for evaluation Written examination
Methods PowerPoint presentation. Lecture slides will be provided online. Joint interpretation of spectra.
Language English
Study material Lecture slides will be provided online.

Optional literature:

[1] R. Martin Smith: Understanding Mass Spectra, Second Edition, John Wiley & Sons, Inc., Hoboken, New Jersey, 2004

[2] Ernö Pretsch, Philippe Bühlmann, Martin Badertscher: Structure Determination of Organic Compounds - Tables of Spectral Data, Fourth Edition, Springer-Verlag, Berlin, Heidelberg, 2009

[3] Brian C. Smith: Infrared Spectral Interpretation: a sytematic approach, CRC Press Inc, Boca Raton, Florida, 1998

Changing subject? No
Corresponding lecture 491WACHSE1U10: UE Exercises Spectroscopy and Structure Elucidation II (1.6 ECTS)
On-site course
Maximum number of participants 25
Assignment procedure Direct assignment