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Approaches to Handling Data for an Unknown Compound

September 12, 2008

There are 2 general approaches to handling data for an unknown compound.

A. Start from a broad standpoint and work to narrow down the result(s). An example of this approach is to treat uncertain correlations on an HMBC as 4J coupling rather than as 3J coupling.


B. Start at a focused point and work outwards. An example of this approach is to begin with a specific core fragment and try to fit various substituents.

The bull’s eye diagram below offers a visual to the two approaches available to an elucidator. The answer, marked by the green X, can be reached by converging or diverging from the initial approach to the problem.



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