THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE

by A. A. Bothner-By and S. Castellano, Mellon Institute, Pittsburgh, Pennsylvania 15213

LAOCN3 is the third revised version of a program for the analysis of high-resolution NMR spectra. The program has two capabilities: (1) From an arbitrarily chosen set of chemical shifts and coupling constants for a system of two to seven spin-1/2 nuclei, it can cause the computer to generate a table of frequencies and intensities of the lines expected in the nuclear magnetic resonance spectrum. (2) If a spectrum thus calculated bears a recognizable resemblance to an observed spectrum, the program can cause the computer to perform an iterative calculation by means of which the calculated frequencies of assigned lines are brought as close as possible (by the least-squares criterion) to the corresponding observed lines. The chemical shifts and coupling constants which yield this best fit are then printed out, together with information about the expected errors in them and tables of observed and calculated line frequencies, calculated intensities, and errors in fitting the frequencies of observed lines.

FORTRAN IV Lines of Code: 752 Recommended Citation:A. A. Bothner-By and S. Castellano, QCPE 11, 111 (1967).