Computerized Treatment of Ultraviolet and Visible Absorption Spectra

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Abstract
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.