The automation of natural product structure elucidation.

摘要: The last two or three years have seen exciting developments in the field of computer-assisted structure elucidation (CASE) with a number programs becoming commercially freely available. This was conditio sine qua non for CASE to be widely applied daily work bench chemists and spectroscopists. A promising applications been published area generators, deterministic stochastic tools property predictions, including automatic distinction between natural products artificial compounds, as well determination 3-D from connection table based on IR spectroscopy. Advancements coupling techniques chromatographic spectroscopic methods demonstrate progress towards fully automated identification process starting at earliest steps obtaining crude extracts.