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Computer-assisted structure elucidation

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Computer-assisted structure elucidation (or CASE) is the technique of using software to generate all possible molecular structures that are consistent with a particular set of spectroscopic data.[1][2]

See also

References

  1. ^ Jaspars, Marcel (1 January 1999). "Computer assisted structure elucidation of natural products using two-dimensional NMR spectroscopy†". Natural Product Reports. 16 (2): 241–248. doi:10.1039/A804433C.
  2. ^ Nuzillard, Jean-Marc; Plainchont, Bertrand (June 2018). "Tutorial for the structure elucidation of small molecules by means of the LSD software". Magnetic Resonance in Chemistry. 56 (6): 458–468. doi:10.1002/mrc.4612.
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