[ 290GESKDPCK18 ] KV Data Processing in Chemistry

Es ist eine neuere Version 2020W dieser LV im Curriculum Bachelor's programme Chemistry and Chemical Technology 2023W vorhanden.
Workload Education level Study areas Responsible person Hours per week Coordinating university
1,5 ECTS B3 - Bachelor's programme 3. year Chemistry Achim Walter Hassel 1 hpw Johannes Kepler University Linz
Detailed information
Original study plan Bachelor's programme Chemistry 2018W
Objectives At the end of the lecture, the students should be able to

  • perform calculations with complex numbers
  • understand what are data structures and algorithms
  • import different types of data, perform calculations and fitting in Excel
  • import data, perform calculations and fitting of the data in OriginPro
  • understand error calculus and apply it on sets of data
  • present graphically in an adequate manner their results
Subject This lecture provides the knowledge necessary for young chemists to be able to plot, analyse and present (experimentally obtained) datasets using two types of software: Excel, which is largely available, and OriginPro which is used for scientific results handling. An important aspect is to assess the type of errors which may appear in the data and to understand their origin. Additionally, basic information is provided on how should be approached large data structures. Complex numbers are relevant in any area of chemistry where a trigonometric functions are used, because it is easier to express them as complex exponentials (e.g. electrochemistry, spectroscopy, quantum chemistry).
Criteria for evaluation The students’ knowledge is assessed concerning:
importing/ handling the data, graphical representation and analysis of the curves using appropriate fitting equations. Also, standard deviation calculation based on error calculus and appropriate presentation is required. Suitable data representation and visualisation following the the International Union of Pure and Applied Chemistry (IUPAC) recommended rules must always be taken into consideration and applied.
Methods The lecture is conducted both as a presentation mode of the lecturer to the students and interactively, with both lecturer and students using the software (Excel and OriginPro). The students are guided through the software and thought what to do with the datasets, from importing to plotting, analysing, saving and exporting the graphs.
Language English
Study material The presentation slides are prepared in such a manner that they provide all information necessary. Datasets are provided, as well as occasional homework for additional practising.
Changing subject? No
On-site course
Maximum number of participants 25
Assignment procedure Direct assignment