SubjectsSubjects(version: 954)
Course, academic year 2021/2022
Interpretation of chromatographic and spectrometric data - N323047
Title: Interpretace chromatografických a hmotnostně-spektrometrických dat
Guaranteed by: Department of Food Analysis and Nutrition (323)
Faculty: Faculty of Food and Biochemical Technology
Actual: from 2021
Semester: winter
Points: winter s.:3
E-Credits: winter s.:3
Examination process: winter s.:
Hours per week, examination: winter s.:2/0, Ex [HT]
Capacity: unknown / unknown (unknown)
Min. number of students: unlimited
State of the course: cancelled
Language: Czech
Teaching methods: full-time
Teaching methods: full-time
Is provided by: M323017
Additional information:
Note: course can be enrolled in outside the study plan
enabled for web enrollment
Guarantor: Lacina Ondřej Ing. Ph.D.
Stránská Milena prof. Ing. Ph.D.
Is interchangeable with: M323017
Examination dates   Schedule   
Annotation -
The subject is focused on the interpretation of chromatographic and mass spectrometric data generated within analysis of various food components. The following topics are discussed: (i) connection of chromatographic and mass-spectrometric techniques; (ii) interpretation of mass spectra; (iii) software for analyte identification and data processing; (iv) non-targeted screening in food analysis; (v) techniques for the quantification of analytes and their confirmation; (vi) statistical methods for the data processing and interpretation (multivariate analysis).
Last update: TAJ323 (03.07.2013)
Aim of the course -

Students will be able to:

  • Use separation techniques (GC and LC) in combination with mass spectrometric detection for different analytical tasks, they will understand the basic characteristics of different ionization techniques and mass spectrometers.
  • Analyse mass spectrum, find the molecular ion and analyse its isotopic profile, calculate formula and number of double-bonds.
  • Qualitatively analyse LC-MS and GC-MS data, apply smoothing algorithms, spectral deconvolution, to use mass spectra libraries and retention indexes for the identification of analytes.
  • Quantify obtained data, confirm results, use different calibration approaches (external calibration cuve, method of standard addition, internal standards, isotopic dilution) in LC-MS and GC-MS.
  • Apply different chemometric tools for the data structure and get the maximum of information from recorded data.
Last update: TAJ323 (12.12.2013)
Literature -

R: Picó Y.: Food Toxicants Analysis, Elsevier, 2007, ISBN: 978-0-444-52843-8.

R: Otleş S.: Handbook of Food Analysis Instruments, CRC, 2008, ISBN: 9781420045666.

R: Smith R.M., Busch K.L.: Understanding Mass Spectra, Wiley, 1999 ISBN: 0-471-29704-6.

R: de Hoffmann E., Stroobant V.: Mass Spectrometry - Principles and Applications, Wiley, 2002 ISBN: 9780471485667.

R: Kaliszan R.: Structure and Retention in Chromatography: A Chemometric Approach (Chromatography: Principles & Practice Series), CRC, 1997 ISBN: 9789057020285.

A: Berrueta L.A., Alonso-Salces R.M., Héberger K.: Supervised pattern recognition in food analysis. Journal of Chromatography A, 1158 (2007) 196-214.

A: García-Reyes J.F., Molina-Díaz A., Fernández-Alba A.R.: Identification of Pesticide Transformation Products in Food by Liquid Chromatography/Time-of-Flight Mass Spectrometry via "Fragmentation-Degradation" Relationships. Analytical Chemistry 79 (2007) 307-321.

A: García-Reyes J.F., Hernando M.D., Molina-Díaz A., Fernández-Alba A.R.: Comprehensive screening of target, non-target and unknown pesticides in food by LC-TOF-MS. TrAC Trends in Analytical Chemistry 26 (2007) 828-841.

Last update: TAJ323 (03.07.2013)
Learning resources -

Last update: TAJ323 (03.07.2013)
Requirements to the exam - Czech

Písemná zkouška, ústní zkouška

Last update: LACINAO (05.09.2016)
Syllabus -

1. General requirements on quality of chromatographic and mass-spectrometric data, definition of basic concepts.

2. Connection of gas chromatography and mass spectrometry, ionization techniques, conventional detectors.

3. Connection of liquid chromatography and mass spectrometry, ionization techniques, conventional detectors.

4. Mass spectrometry (MS), different types of mass spectrometers, acquisition modes.

5. Interpretation of GC-MS spectra.

6. Interpretation of LC-MS spectra.

7. Mass spectrometry in food analysis.

8. Spectral libraries, retention indexes.

9. Spectral deconvolution, Software tools for an analyte identification/interpretation.

10. Application of non-targeted screening in food analysis.

11. Quantification techniques.

12. Confirmation criteria in mass spectrometry.

13. Statistical methods for data processing.

14. Software for automated data processing.

Last update: TAJ323 (16.08.2013)
Entry requirements -

Ananlytical chemistry and Chemometrics

Last update: TAJ323 (03.07.2013)
Registration requirements -

Analytical chemistry, Chemometrics

Last update: TAJ323 (03.07.2013)
Teaching methods
Activity Credits Hours
Konzultace s vyučujícími 0.5 14
Účast na přednáškách 1 28
Příprava na přednášky, semináře, laboratoře, exkurzi nebo praxi 0.5 14
Příprava na zkoušku a její absolvování 1 28
3 / 3 84 / 84
Coursework assessment
Form Significance
Regular attendance 30
Report from individual projects 25
Examination test 45