SubjectsSubjects(version: 949)
Course, academic year 2019/2020
Theoretical Fundamentals of Analytical Chemistry - Simulation and Fitting - P402009
Title: Teoretické základy analytické chemie - simulace a fitování
Guaranteed by: Department of Analytical Chemistry (402)
Faculty: Faculty of Chemical Engineering
Actual: from 2019 to 2022
Semester: winter
Points: winter s.:0
E-Credits: winter s.:0
Examination process: winter s.:
Hours per week, examination: winter s.:2/1, other [HT]
Capacity: unknown / unknown (unknown)
Min. number of students: unlimited
Language: Czech
Teaching methods: full-time
Teaching methods: full-time
For type: doctoral
Note: course is intended for doctoral students only
can be fulfilled in the future
Guarantor: Záruba Kamil doc. Ing. Ph.D.
Is interchangeable with: AP402009
Examination dates   Schedule   
Annotation -
Last update: Záruba Kamil doc. Ing. Ph.D. (30.07.2018)
This subject extends the theoretical knowledge of the used analytical methods and the processing of the obtained results through mathematical simulation of experimental results in the field of wet-path analysis (classical and instrumental titration) and instrumental analysis (spectroscopy, extraction, chromatography) with the aim of deepening knowledge about possible sources of uncertainties and systematic errors of measurement results. The theoretical interpretation (1/3 of the scope) is complemented by a separate work on projects and individual consultations of their solutions. Existing software, mainly MS Excel, but also Matlab / Octave, and R statistics will be used in solved examples and can be applied for projects solving.
Aim of the course -
Last update: Záruba Kamil doc. Ing. Ph.D. (30.07.2018)

Students will be able to

  • qualitatively and quantitatively describe the composition of the water system influenced by protolytic, complexing, precipitating and redox equilibria
  • design and evaluate experiments to obtain conditional complex stability constants and information on their stoichiometry
  • use mathematical models to fit experimental data, deconvolute overlapping signals, and estimate model parameter uncertainties

Literature -
Last update: Záruba Kamil doc. Ing. Ph.D. (15.10.2018)

A: James N. Butler: Ionic Equilibrium: Solubility and pH Calculations, Wiley, 1998, ISBN 0-471-58526-2

A: Burgot, J-L: Ionic Equilibria in Analytical Chemistry, Springer, 2012, ISBN 978-1-4419-8382-4

Learning resources -
Last update: Pátková Vlasta (24.05.2018)

Excel sheets prepared and solved in seminars

Teaching methods -
Last update: Pátková Vlasta (24.05.2018)

Lectures and seminars (work on individual assignments)

Syllabus -
Last update: Záruba Kamil doc. Ing. Ph.D. (30.07.2018)

1. Graphical representation of equilibria in aqueous solutions (acid-base, complex formation, precipitation, redox) - design and use of diagrams

2. Titration curves - evaluation of the equivalence point

3. Interpretation of experimental values - simulation methods for estimation of parameters and their uncertainties of the model used, incl. deconvolution of overlapping signals

4. Project 1: Titration curve of acid mixture incl. polyprotic acids; buffers

5. Project 2: Speciation in aqueous solution in the presence of a complexing and precipitating agent

5. Project 3: Preparation of experiment of conditional stability constants and complex stoichiometry evaluation

6. Project 4: Fitting the entered data with a theoretical model - estimation of model parameters incl. their uncertainties

7. Project 5: Smoothing and deconvolution of overlapping bands - the influence of used technique on the uncertainties of acquired parameters

Entry requirements -
Last update: Záruba Kamil doc. Ing. Ph.D. (21.08.2018)

Knowledge of principles and methods of analytical chemistry at undergraduate education in analytical chemistry. Knowledge of spreadsheet software (e.g. MS Excel

Registration requirements -
Last update: Záruba Kamil doc. Ing. Ph.D. (30.07.2018)

Basic knowledge of classical and instrumental methods of analysis on bachelor level (subjects Analytical chemistry I. and Analytical chemistry II.).

Sound knowledge of MS Excel (subject Computer practice).

Coursework assessment
Form Significance
Report from individual projects 100