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Mathematical methods in chemistry 2

Code: 41013
ECTS: 5.0
Lecturers in charge: prof. dr. sc. Branimir Bertoša
Lecturers: prof. dr. sc. Branimir Bertoša - Seminar
izv. prof. dr. sc. Gordan Horvat - Seminar

izv. prof. dr. sc. Gordan Horvat - Lectures
Take exam: Studomat
Load:

1. komponenta

Lecture typeTotal
Lectures 30
Seminar 15
* Load is given in academic hour (1 academic hour = 45 minutes)
Description:
COURSE CONTENT:
Approximate numbers: sources of errors, significant figures, rounding numbers, errors of arithmetic operations and functions, error progression. Nonlinear equations: root isolation, bisection method, Newton-Raphson method, secant method, method of successive approximations. Interpolation: interpolation problem, finite differences, Newton's method, Lagrange's method, spline method. Numerical differentiation and integration: numerical differentiation of continuous and discrete functions, numerical integration, trapezoidal formula, Simpson's formula. Ordinary differential equations: Euler's method, Runge-Kutta methods, finite difference method. Optimization: non-derivative and derivative minimisation methods, simplex, steepest descents algorithm, conjugate gradients algorithm, Newton-Raphson method, global search, Monte Carlo method, genetic algorithm. Probability theory: classical definition of probability, axiomatic definition of probability, conditional probability, total probability, Bayes formula, basics of combinatorics, fundamental theorem of counting, variations, permutations, combinations. Basic statistics: descriptive statistics, measures of central tendency and dispersion, sampling and graphical representation of data. Discrete randrom variables: random variables, probability function, cumulative distribution function, moments of distribution, uniform distribution, Bernoulli trials, binomial distribution, Poisson distribution, hypergeometric distribution, estimate of distribution parameters. Continuous distribution function: probabiltiy density function, cumulative distribution function, moments of distribution, continuous uniform distribution, Gauss distribution, exponential distribution, estimate of distribution parameters. Statistical hypothesis testing: null-hypothesis, statistical model checking, location and dispersion tests. Regression: linear regression and correlation, confidence intervals, nonlinear regression.

LEARNING OUTCOMES:
- to discriminate the exact and the approximate numbers
- to calculate the relative and the absolute error
- to solve nonlinear equations using adequate numerical methods
- to use numerical methods for interpolation
- to use numerical methods for differentiation and integration
- to discriminate numerical methods for optimisation of functions
- to explain basic principles of probability theory
- to explain basic principles of statistics
- to discriminate discrete and continuous variables
- to explain probability density function and cumulative distribution function
- to use binomial, Poisson, and hypergeometric distributions
- to use normal (Gaussian) distribution and uniform distribution
- to define statistical tests and hypothesis
- to use regression analysis
Literature:
  1. Ivo Pavlić Teorija vjerojatnosti Tehnička knjiga Zagreb 1988
  2. Nikola Sarapa Teorija vjerojatnosti, drugo izdanje, Školska knjiga Zagreb 1992.
  3. D. L. Massart, B. G. M. VanDegeinste, L. M. C. Buydens, S. de Jong, P. J. Lewi, J. Smeyers-Verbeke Handbook of Chemometrics and Qualimetrics: Part A Elsevier 2003
Prerequisit for:
Enrollment :
Attended : Mathematical methods in chemistry 1

Examination :
Passed : Mathematics 2
4. semester
Mandatory course - Regular study - Chemistry
Consultations schedule: