SIMULATION OF SPECTROSCOPIC METHODS FOR THE DETERMINATION OF CHEMICAL STRUCTURES
M.S. Climent-Bellido*, M.P. Martínez-Jiménez and E.D. Pradas-Moreno
Dpto. Física Aplicada, Escuela Universitaria Politécnica, Avda. Menedez Pidal s/n, 14004 Córdoba , Spain . Telf.: (957) 218378, FAX: (957) 218316, e-mail: firstname.lastname@example.org
* Dpto. Química Orgánica. Escuela Universitaria Politécnica
From 1960 onwards, instrumental methods for analyzing matter have proliferated very rapidly. Chemists use these methods for determining both the structure and the composition of chemical substances. The understanding of the instrumental methods is sometimes complex since this is an interdisciplinary subject, part Physics, part Chemistry, part Electronics, etc.
This paper presents a simulation software whose main objective is to facilitate the study of the aforementioned instrumental methods.
Four main sections are included in this program: Tutorial, Previous knowledge, Evaluation and Simulation. This type of framework makes a positive contribution to the user's educational process.
The Tutorial includes the necessary information on the spectroscopy methods for its subsequent simulation and is accessible from any part of the program.
The Previous Knowledge and Evaluation options monitor the user's progress before and after the simulation. For this purpose, questions chosen at random are posed by the program itself from a database made up of questions on the subject being studied. The teacher is able to create or modify the database and include new themes with a database managing program of options reserved for the teacher.
The simulation section focuses on those methods which make use of electromagnetic radiation for the analysis of substances. In order for the user of the software to have an overview of the method, firstly the electromagnetic radiation is analyzed: simulating the origin of the radiation as an oscillatory movement originated by the coupling of perpendicular electric and magnetic fields. The properties of the electromagnetic waves are studied, i.e.: dispersion, refraction, reflection.
Subsequently, the interaction of the radiation with the matter is shown and the structural determination method is simulated from the signals obtained (spectra).Spectra libraries have been created for different chemical substances so that the user can analyze the analogies and differences in the signals and if he/she gives incorrect information this will be corrected by the computer system.
In addition, the software contains a tutorized explanation of the different optic and electronic systems used in spectroscopic instrumentation. Thus, the user will have a wider view of the methods and instrumentation used.
The language selected for the performance of this project is Visual Basic Pro. Version 4.0 in Windows. Visual Help is present for any aid required and a series of tools for making the drawings and for the creation of the installation disks is used. The project will be run on computers with word processor 486 and/or Pentium.