Ateneo - UPO

Information technology tools useful for the chemist are described and used. Database, molecular graphics, programs of the electronic structure of chemical systems. The students learn how to exploit in the computer lab the software. Then, the theory and use of statistical methods useful in the chemical laboratory is described. See the programs of the modules for more detailed information.

Lecture notes prepared by the teacher

The course aims at providing the student the elements to understand the potentialities of the software, databases and statistical tools useful for the chemist work

Fundamentals of physics, mathematics, and physical and organic chemistry.

Lectures, Powerpoint presentations, simulations, and exercises, also with the PC.

"Real world" case studies will be used for the exercitations, e.g. heat of combustion of fuels and spectroscopic properties of greenhouse gases. The learning during the course will be evaluated by exercises and open discussions.

Written and oral exams as detailed in the two modules

For the twenty-first century chemist, the computer tool has become a fundamental complement to laboratory work. The course describes the most commonly used software and databases in the field of chemistry. First, the use of electronic bibliographic resources and database is described with practical examples related to spectroscopic and structural data. Subsequently, to underline the three-dimensional character of the molecules, the theme of molecular graphics and in silico modeling of chemical systems is deepened. Finally, quantum mechanical calculation software is exploited to predict and interpret chemical properties such as bond distances and energies, reaction and combustion energies and calculate molecular vibrational spectra. Random variables and statistical indicators. Statistical dependence and independence and their implications. Probability distributions (normal, Student's t, Fisher's F, Chi square, Poisson, binomial, uniform) and their use. The statistical tests (structure, purpose, alpha and beta errors). Parametric and non-parametric tests (introduction to the various tests and examples of their use). Correlation between variables and autocorrelation. ANOVA. Application of tests to real situations to make decisions in the laboratory based on statistical significance. Experimental approaches to evaluate the significance of effects.
Exercises with and without the PC.

Learn the uses and potentialities of the software useful for the work of the chemist