THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE

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