title: The automation of natural product structure elucidation.
abstract: The last two or three years have seen exciting developments in the field of computer-assisted structure elucidation (CASE) with a number of programs becoming commercially or freely available. This was the conditio sine qua non for CASE to be widely applied in the daily work of bench chemists and spectroscopists. A number of promising applications have been published in the area of structure generators, deterministic and stochastic CASE tools and property predictions, including the automatic distinction between natural products and artificial compounds, as well as the determination of 3-D structure from a connection table based on IR spectroscopy. Advancements in coupling techniques between chromatographic and spectroscopic methods demonstrate progress towards a fully automated structure elucidation or identification process starting at the earliest steps of obtaining crude extracts.
authors.affiliation: Max Planck Institute of Chemical Ecology, Carl-Zeiss-Promenade 10, D-07745 Jena, Germany. steinbeck@ice.mpg.de
authors.forename: C
authors.initials: C
authors.lastname: Steinbeck
mesh_terms: D001322:Autoanalysis; D001685:Biological Factors / Q000737:chemistry*; D002845:Chromatography; D012984:Software; D013053:Spectrophotometry
chemical_list: D001685:Biological Factors