A computer searchable data file for identifying organic compounds

Abstract

If/, 137 (1970)] described a computer program that aided in the identification of organic compounds. The program compared experimental results obtained in an organic qualitative analysis laboratory with the corresponding data for each entry in the file and reported which entries in the file matched th< laboratory data. Unfortunately, the described program, which was written in IITRAN, was not very flexible. Also, the data file associated with the program was rather small (51 entries). As £ result, the usefulness of the system proved to be limited.

An Introduction to Computer Assisted Methods in Tertiary‐Level Chemical Education

“…When two or more of the substances absorb radiation at the same wavelength, j, the total amount of radiation absorbed is a 262 G. BEECH function of the individual concentrations, c t , and the efficiency of light absorption by each component. This function is a linear relationship given by equation (2) D, = lJ.ci.iQ, (2) i where D } = the optical density of the solution or mixture / = path length traversed by the incident radiation (cm) e hi = molar absorptivity (mol -1 cm" 1 dm 3 ) of substance i at wavelength./ For n substances, n measurements of D } at n different wavelengths are required-firstly for the pure standard substances and secondly for the mixture. From the latter, n simultaneous equations result.…”