Gasyna, Z., Browett, W.R., Nyokong, T., Kitchenham, R. and Stillman, M.J., 1989. Microcomputer-aided chemistry. 5. Interactive computing for instrument control and data analysis in photochemical studies. Chemometrics and Intelligent Laboratory Systems, 5: 233–246.
The implementation of an integrated package of scientific software for use in a spectroscopic research laboratory is described for the situation where several different experiments are carried out in each study, yet the data have to be assembled for analysis and presentation on a single computer. The software currently operates on a series of IBM 9001 computers and offers the user capabilities for data acquisition, data analysis, data management, and data presentation. Use of multitasking techniques to achieve real-time, interactive control of a spectrometer is illustrated by a description of the design of the program CDSCAN5. The program ELECTRA is used to acquire and display data from the PAR 273 electrochemical instrument. Two programs provide extensive data analysis capabilities. (i) SIMPFIT, which is based on a versatile Simplex algorithm, is used to perform deconvolution of spectral envelopes of both absorption and magnetic circular dichroism data. (ii) DECAYFIT, which employs fast Fourier transform procedures, is used to deconvolute the complex luminescence decay profiles obtained in the single-photon counting experiments and to analyse kinetic data from a variety of sources. The spectral data base management program, SPECTRA MANAGER, is used to produce publication quality diagrams.