Structure Elucidator: a versatile expert system for molecular structure elucidation from 1D and 2D NMR data and molecular fragments.

摘要: StrucEluc is an expert system that allows the computer-assisted elucidation of chemical structures based on inputs a series spectral data including 1D and 2D NMR mass spectra. The has been enabled to allow chemist utilize fragments stored in fragment database as well user-defined submitted by structure process. association this way shown dramatically speed up process generation from helped minimize or eliminate need for user intervention thereby further enabling vision automated elucidation. use frequently transformed very difficult challenges into easily solvable tasks. A strategy molecular developed optimized specific challenging examples. This will be described here using real world Experience gained solving more than 150 problems variety literature sources also reviewed work.