SubjectsSubjects(version: 941)
Course, academic year 2019/2020
Advanced Structure Analysis of Pharmaceutical Substances - N402067
Title: Pokročilá strukturní analýza farmaceutických látek
Guaranteed by: Department of Analytical Chemistry (402)
Faculty: Faculty of Chemical Engineering
Actual: from 2013 to 2019
Semester: summer
Points: summer s.:3
E-Credits: summer s.:3
Examination process: summer s.:
Hours per week, examination: summer s.:2/0, Ex [HT]
Capacity: unknown / unknown (unknown)
Min. number of students: unlimited
Language: Czech
Teaching methods: full-time
Teaching methods: full-time
For type:  
Guarantor: Matějka Pavel prof. Dr. RNDr.
Dolenský Bohumil doc. Ing. Ph.D.
Is interchangeable with: M402022
Examination dates   Schedule   
Annotation -
Last update: Matějka Pavel prof. Dr. RNDr. (31.08.2013)
The course is focused on processing and interpretation of structural spectroscopic data including the employment of molecular modeling by structural analysis. Further attention is dedicated to the use of laboratory information systems for structural analysis of pharmaceutical substances.
Aim of the course -
Last update: Matějka Pavel prof. Dr. RNDr. (31.08.2013)

Students will be able to:

Process analytical data and to interpret results of structure-determination and spectroscopic methods.

Employ basic principles of molecular modeling for structural analysis.

Describe basic possibilities of the use of laboratory information systems for structural analysis of pharmaceutical ingredients.

Literature -
Last update: VED402 (03.10.2013)

R:Structure Determination of Organic Compounds - Tables of Spectral Data (3rd Edition), By: Pretsch, E., Bühlmann, P., Affolter, C.; 2000 Springer - Verlag, ISBN: 978-3-540-67815-1, Electronic ISBN: 978-1-60119-351-3

A:Jiří Fišer, Úvod do kvantové chemie, Academia 1983

A:NMR Spectroscopy in Pharmaceutical Analysis, Edited by: Holzgrabe, Ulrike; Wawer, Iwona; Diehl, Bernd; 2008 Elsevier, ISBN: 978-0-444-53173-5, Electronic ISBN: 978-0-0805-5819-6

A:Applications of Vibrational Spectroscopy in Pharmaceutical Research and Development, Editor(s): Don E. Pivonka, John Chalmers, Peter Griffiths, Wiley 2007, ISBN: 978-0-470-87087-7

A:Structure Determination from Powder Diffraction Data (International Union of Crystallography Monographs on Crystallography) By W.I.F. David, K. Shankland, L.B. McCusker, and C. Bärlocher, OUP Oxford; New Ed edition Aug 2006, ISBN: 978-0199205530

A:Crystal Structure Determination, By Massa, Werner, 2nd ed., 2004, Springer, ISBN: 978-3-540-20644-6

A:Quantum Chemistry, Second Edition, Donald A. McQuarrie, 2007 University Science Book ISBN 978-1-891389-50-4

Learning resources -
Last update: Matějka Pavel prof. Dr. RNDr. (31.08.2013)

Petr Bouř, Základy kvantových výpočtů vlastností molekul, VŠCHT Praha (

Syllabus -
Last update: Matějka Pavel prof. Dr. RNDr. (31.08.2013)

1. X-ray diffractometry and microdiffractometry - application in pharmaceutical analysis

2. Advanced methods of diffractogram evaluation

3. Multidimensional NMR spectroscopy in pharmaceutical analysis

4. Quantum chemical calculations of structural parameters

5. Interpretation of vibrational spectra in pharmaceutical applications

6. Quantum chemical calculations and NMR spectroscopy

7. Structural modeling of pharmaceutical low-molecular substances

8. Structural modeling of pharmaceutical high-molecular substances

9. Conformational analysis and molecular dynamics

10.Spectral imaging in pharmaceutical analysis

11.Automation of structural analysis in pharmacy - NMR, MS

12.Automation of structural analysis in pharmacy - optical spectroscopy

13.Laboratory information systems in structural pharmaceutical analysis

14.Laboratory robotics in structural analysis

Registration requirements -
Last update: Matějka Pavel prof. Dr. RNDr. (31.08.2013)

Advanced spectroscopic methods of drug analysis

Teaching methods
Activity Credits Hours
Konzultace s vyučujícími 1 28
Účast na přednáškách 1 28
Příprava na zkoušku a její absolvování 1 28
3 / 3 84 / 84
Coursework assessment
Form Significance
Regular attendance 10
Examination test 50
Oral examination 40