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"IR-Spectroscopy" - computer-program for the interpretation of infrared spectra.
F Ehrentreich1, U Dietze, U Meyer
1Institut für Analytische Chemie, TU Bergakademie Freiberg, Leipziger Strasse 29, D-09596, Freiberg, Germany.
Analytical and Bioanalytical Chemistry
|March 1, 1996
Summary
This study introduces "IR-Spectroscopy," a computer program designed to interpret infrared spectra of organic compounds. It automates spectral analysis using a rule-base and advanced programming languages.
Area of Science:
- Chemistry
- Computer Science
- Spectroscopy
Background:
- Infrared (IR) spectroscopy is a crucial technique for identifying organic compounds.
- Manual interpretation of IR spectra can be time-consuming and prone to error.
- Automating spectral interpretation can enhance efficiency and accuracy in chemical analysis.
Purpose of the Study:
- To describe a novel computer program, "IR-Spectroscopy," for the automated interpretation of infrared spectra.
- To detail the program's components for preprocessing and executing computer-based spectral interpretation.
- To present a system that aids in the identification of organic compounds using IR spectroscopy.
Main Methods:
- Development of the "IR-Spectroscopy" computer program.
- Implementation of a rule-base management system (CorTab).
- Integration of automatic rule generation routines.
- Utilization of PROLOG and C programming languages for interpretation modules.
Main Results:
- The "IR-Spectroscopy" program effectively handles infrared spectral data.
- The system incorporates automatic rule generation for enhanced interpretation.
- Interpretation modules developed in PROLOG and C are integrated within the program.
Conclusions:
- The "IR-Spectroscopy" program offers a robust solution for automated IR spectral interpretation.
- The use of PROLOG and C facilitates efficient and flexible spectral analysis.
- This computational approach can significantly aid researchers in organic compound identification.