MCSS - A NEW ALGORITHM FOR PERCEPTION OF MAXIMAL COMMON SUBSTRUCTURES AND ITS APPLICATION TO NMR SPECTRAL STUDIES .2. APPLICATIONS

The automatic detection of Maximal Common SubStructures (MCSS) of two given chemical compounds is a central step in the computer handling of chemical structure information. The MCSS algorithm described previously is applied to the problem of spectrum comparison and calculation of chemical shift increments in C-13-NMR spectroscopy. This methodology can be used for automatic error detection in large spectral databases; the implementation of this algorithm into the CSEARCH-NMR database system will be described in detail. The flexibility of the MCSS algorithm itself allows easy programming of very sophisticated tasks, giving a better understanding of substituent effects to the spectroscopist.