CHEMICAL INFORMATION PROCESSING SYSTEMS
Learning outcomes of the course unit
The specific educational goals of this course may be summarized as follows:
How to use the spreadsheet Excel in scientific data analysis. Programming of virtual instruments by graphic language LabVIEW to data acquisition.
Course contents summary
Introduction to using the spreadsheet Excel. Importing macros and data. Mathematical operations. Graph in Excel. Least-squares fitting: comparison of the various methods available in Excel. Analysis of the residuals. Non linear data fitting in Excel: examples of chemical data fitting by Solver.
What is a macro in Excel. The planning of simplest macros to repeat a given series of instructions.
Introduction to VBA (Visual Basic for Application). Visual Basic procedures and functions. Variables and scope. Program control and loop. Reading and modifying the contents of a block of cells. Numerical computing by writing a simplest macros (p.e. peak area by numerical integration, smoothing of a spectra, finding a root of a functions). Examples of application of macros to digital data handling of the spectra utilizing Fourier transformations.
Overview of transducers, signals and signal conditioning. Data acquisition (DAQ). The components of a DAQ device: multiplexer, instrumentation amplifier, analog-to-digital converter (ADC), digital-to-analog converter (DAC), digital I/O circuitry. Configuration considerations of a DAQ (p.e. the resolution and range of the ADC, the gain applied by the instrumentation amplifier, the sampling frequency).
Introduction to a graphical programming language LabVIEW. The concept of the virtual instruments (VI): the front panel, the block diagram. Building simplest VI for the following application: the data acquisition from a chemical instrument connected with the computer through RS232 port (es. pHmeter, conductimeter) or from a transducer connected to a DAQ card , graphical visualization and numerical analysis of chemical data (curve fitting, finding zeroes of functions, Fourier signal processing.
1.Robert de Levie : How to Use Excel in Analytical Chemistry and in General Scientific Data Analysis (2001)- Cambridge Univeristy Press
2) Billo : Excel for Chemistry (2001) Wiley
3) D.M.Bourg: Excel per i calcoli scientifici e per ingegneria ( 2006) Hops
4.Robert H.Bishop : LabVIEW Student Edition 7i – Prentice Hall (2003)
Presentation of printouts containing computer lists of programs in Excel and Labview.