SubjectsSubjects(version: 855)
Course, academic year 2019/2020
  
Interpretation of Chromatographic and Spectrometric Data - D323026
Title: Interpretace chromatografických a spektrometrických dat
Guaranteed by: Department of Food Analysis and Nutrition (323)
Actual: from 2013
Semester: both
Points: 0
E-Credits: 0
Examination process:
Hours per week, examination: 0/0 other [hours/week]
Capacity: winter:unknown / unknown (unknown)
summer:unknown / unknown (unknown)
Min. number of students: unlimited
Language: Czech
Teaching methods: full-time
Level:  
For type:  
Additional information: http://web.vscht.cz/cajkat/ICSD.html
Note: course is intended for doctoral students only
can be fulfilled in the future
you can enroll for the course in winter and in summer semester
Guarantor: Lacina Ondřej Ing. Ph.D.
Stránská Milena doc. Ing. Ph.D.
Annotation -
Last update: Lacina Ondřej Ing. Ph.D. (29.03.2014)
This 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 tools for analyte identification and data processing; (iv) non-targeted screening in food analysis; (v) techniques for the quantification of analytes and confirmation of analytes; (vi) statistical methods for the data processing and interpretation (multivariate analysis).
Aim of the course -
Last update: Lacina Ondřej Ing. Ph.D. (29.03.2014)

Students will be able to:

  • Apply the knowledge for using separation techniques (GC and LC) in combination with mass spectrometric detection for different analytical tasks; they will understand to the basic characteristics of different ionization techniques and mass spectrometers.
  • Analyse mass spectrum, find the molecular ion and analyze its isotopic envelope, calculate formula from simple spectrum and calculate number of double-bonds.
  • Qualitatively analyze LC-MS and GC-MS data; correctly apply smoothing algorithms; understand to spectral deconvolution; to use mass spectral libraries and retention indexes for the identification of analytes.
  • Quantify obtained data, confirm results, use different calibration approaches (external calibration curve, method of standard addition, internal standards, isotopic dilution) in LC-MS and GC-MS.
  • Apply basic chemometric tools for the analysis of data structure and get the maximum of information from recorded data sets.

Literature -
Last update: TAJ323 (31.03.2014)

Z1: Y. Picó: Food Toxicants Analysis, Elsevier, 2007.

Z2: S. Otleş: Handbook of Food Analysis Instruments, CRC, 2008.

Z3: R.M. Smith, K.L. Busch: Understanding Mass Spectra, Wiley, 1999.

Z4: E. de Hoffmann, V. Stroobant: Mass Spectrometry - Principles and Applications, Wiley, 2002.

Z5: R. Kaliszan: Structure and Retention in Chromatography: A Chemometric Approach (Chromatography: Principles & Practice Series), CRC, 1997.

D6: Luis A. Berrueta, Rosa M. Alonso-Salces, Károly Héberger: Supervised pattern recognition in food analysis. Journal of Chromatography A, 1158 (2007) 196-214.

D7: J.F. García-Reyes, A. Molina-Díaz, A.R. Fernández-Alba: 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.

D8: Juan F. García-Reyes, M. Dolores Hernando, Antonio Molina-Díaz, Amadeo R. Fernández-Alba: Comprehensive screening of target, non-target and unknown pesticides in food by LC-TOF-MS. TrAC Trends in Analytical Chemistry 26 (2007) 828-841.

Syllabus -
Last update: Lacina Ondřej Ing. Ph.D. (30.03.2014)

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.

Entry requirements -
Last update: Lacina Ondřej Ing. Ph.D. (30.03.2014)

No requirements

Course completion requirements -
Last update: Lacina Ondřej Ing. Ph.D. (30.03.2014)

Written test and oral exam

Coursework assessment
Form Significance
Regular attendance 20
Examination test 40
Oral examination 40

 
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