SubjectsSubjects(version: 877)
Course, academic year 2020/2021
Theoretical Fundamentals of Analytical Chemistry - Simulation and Fitting - AP402009
Title: Theoretical Fundamentals of Analytical Chemistry - Simulation and Fitting
Guaranteed by: Department of Analytical Chemistry (402)
Actual: from 2019
Semester: winter
Points: winter s.:0
E-Credits: winter s.:0
Examination process: winter s.:
Hours per week, examination: winter s.:2/1 other [hours/week]
Capacity: unknown / unknown (unknown)
Min. number of students: unlimited
Language: English
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.
Interchangeability : D402033, P402009
Annotation -
Last update: Pátková Vlasta (16.11.2018)
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: Pátková Vlasta (16.11.2018)

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: Pátková Vlasta (16.11.2018)

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 (16.11.2018)

Excel sheets prepared and solved in seminars

Teaching methods -
Last update: Pátková Vlasta (16.11.2018)

Lectures and seminars (work on individual assignments)

Syllabus -
Last update: Pátková Vlasta (16.11.2018)

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: Pátková Vlasta (16.11.2018)

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: Pátková Vlasta (16.11.2018)

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).