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Computerized Treatment of Ultraviolet and Visible Absorption Spectra

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A versatile double beam ultraviolet and visible spectrophotometer, which uses a small digital computer to collect optical absorption spectra, has been developed in our laboratories. Digital data are stored on paper tape. This work describes the subsequent data treatment on a large computer. Subroutines for wavelength calibration, data smoothing, and data presentation have been written. Spectra obtained in different or overlapping regions with various concentrations may be combined to a single plot of molar absorption coefficients. The data analysis is based on statistical concepts. The standard deviation of the reduced data is calculated and also plotted. This represents a measure of the precision of the recorded data, information which is not easily obtained from commercial spectrometers. Details of the software system with examples of its performance are also presented.

Keywords: Absorption spectroscopy; Computer; Data treatment

Document Type: Research Article


Affiliations: Physical Chemistry Laboratory, Swiss Federal Institute of Technology, CH-8006 Zürich, Switzerland

Publication date: January 1, 1974

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