Course detail

Chemical Informatics II

FCH-BCT_CHI2Acad. year: 2012/2013

The objective of the course is to provide students with the advanced knowledge and skills from the field of Chemical Informatics, which are necessary for following study of chemical subjects. The introduction of the course deals with basic terminology and fundamentals of chemical information science. The course focuses on advanced computer operation and utilization, especially on creation and processing of professional documents (reports, protocols, term and bachelor theses) as well as data processing and fundamentals of statistics, further on the creation of graphical chemical documents as well as the writing of shorter literature reviews. Students will then learn fundamentals of computer graphics, information theory, scientific citation relations and indexes, moreover with principles of intellectual property protection. During the course study, there is strongly emphasized the application of acquired knowledge in chemical practice (e.g. the searching for safety information about chemicals or searching for patents). Together with Chemical Informatics I, the subjects are drawn up in the frames of European Computer Driving License certificate.

Language of instruction

Czech

Number of ECTS credits

Mode of study

Not applicable.

Guarantor

prof. Ing. Martin Weiter, Ph.D.

Department

Institute of Physical and Applied Chemistry (ÚFSCH)

Learning outcomes of the course unit

The enhancement of students’ knowledge and competences in terms of utilizing of computers in chemical practice will take effect in particular in following branches:

1) The students will master the highly advanced level of utilizing the spreadsheet processors, further the fundamentals of statistics as well as advanced solving of chemical calculations solved by means of spreadsheet processors.

2) The students will develop the competences to master the specialized chemical drawing software as well as the basic principles of computer graphics.

3) Students will gain the knowledge how to search for:
- physico-chemical data of chemicals as well as identification, safety, toxicological, emergency and legislation information.
- primary, secondary as well as tertiary research information by means of scientific information databases.
- information coming from the intellectual property rights protection (in particular the patents) by means of both national as well as international patent databases.

Prerequisites

Advanced skills and experience with using of computers and managing of files, mastering of advanced work with text and spreadsheet processors as well as understanding the fundamentals of statistics.

Completion of course Chemical Informatics I.

Co-requisites

Not applicable.

Planned learning activities and teaching methods

Lectures + exercises with a full elearning support.

Assesment methods and criteria linked to learning outcomes

The course is completed by means of a marked credit. To gain the credit, student is required to pass three term tests and to complete the term project, further to pass the credit test.

Course curriculum

Detailed outline of the course is show at: https://www.vutbr.cz/elearning/course/view.php?id=121773

Part I. Highly advanced work with spreadsheet processors
1) Rehearsal from winter term: Descriptive statistics, Probability distributions, Linear regression.
2) Errors and biases of chemical determinations. Hypotheses testing. Test statistics.
3) Advanced methods of chemical calculations employing the spreadsheet solvers.

Part II. Fundamentals of computer graphics for chemists
4) Fundamentals of computer graphics for chemists. Work with raster images.
5) Chemical drawing.
6) Utilizing the chemical drawing editors for vector graphics.

Part III. Chemical information
7) Physico-chemical data databases, databases of safety and toxicological data of chemicals.
8) Information sources in research. Scientific databases and citation relations.
9) Intellectual property protection. National and international patent databases.
10) Chemical legislation, REACH directive, and registration of chemical products.

Work placements

Not applicable.

Aims

The course objective is to provide students with the advanced knowledge and skills from the field of information science, which are necessary for following study of chemical subjects. The project focuses on the application of these knowledge in the field of chemistry and also other related branches.

Specification of controlled education, way of implementation and compensation for absences

The course is consisted of lectures and exercises. Attendance on lectures is optional, but strongly recommended and suitable for completing the course. Attendance on exercise is compulsory and controlled. A student has a right to be missing without a particular reason only a tone exercise, shall he/she miss more exercises, loses the possibility to gain a credit, and is obliged to repeat the course. Student can be excused from missing an exercise class from serious reasons, generally medical or family. The suitable excuse is e.g. a medical report; the final say is up to the lector of the exercise.
In terms of the course, the students have the autoevaluation and communication tools available via the elearning portal, so they have the possibility to consult the ways to solve the given tasks with the lectors. The students’ progress during the course is controlled and evaluated always after the completion of topic part of the course, utilizing running term tests.

Recommended optional programme components

Not applicable.

Prerequisites and corequisites

Not applicable.

Basic literature

Not applicable.

Type of course unit

Guided consultation in combined form of studies

52 hours, optionally

Teacher / Lecturer

prof. Ing. Martin Weiter, Ph.D.

Exercise in computer lab

26 hours, compulsory

Teacher / Lecturer

Ing. Silvia Buteková, Ph.D.
Ing. Jan David, Ph.D.
Ing. Michal Kalina, Ph.D.
Ing. Jiří Smilek, Ph.D.
Ing. Eva Štěpánková, Ph.D.

VUT

Faculties

University Institutes

Parts

Chemical Informatics II

Type of course unit