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QCMP122. CSPEC: Computer Program for Shift Prediction and
Spectral Simulation
by H. M. Chang, Hercules, Inc., Research Center, Wilmington, Delaware 19808 This is a system for Shift Prediction and Spectral Simulation of 13C NMR of aliphatic carbons. The major features of this system are as follows: 1. Easy input and editing of structures 2. Detailed shift additivity rules which improve shift prediction 3. Provision for saving and retrieving structures 4. A "parent structure" compound option whereby the shifts of a compound can be calculated from the known shifts of a "parent structure" 5. Provision to plot the simulated spectrum (with optional noise) CSPEC requires an IBM or compatible PC with DOS 3.3 or higher. A printer is required for spectral simulation. A plotter and software package such as SLIDEWRITE is recommended for more realistic spectral visualization. CSPEC was written using QUICKBASIC and contains a number of commands particular to QUICKBASIC. CSPEC will not run in BASICA. Lines of Code: 1500 QUICKBASIC |