Computer-assisted structure elucidation (or CASE) is the technique of using software to generate all possible
molecular structure
Molecular geometry is the three-dimensional arrangement of the atoms that constitute a molecule. It includes the general shape of the molecule as well as bond lengths, bond angles, torsional angles and any other geometrical parameters that deter ...
s that are consistent with a particular set of
spectroscopic data.
The subject has been often reviewed. Available CASE software include LSD, SENECA, COCON, CMC-se, and Structure Elucidator.
See also
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Computational chemistry
Computational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into computer programs, to calculate the structures and properties of mo ...
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Nuclear magnetic resonance spectroscopy
Nuclear magnetic resonance spectroscopy, most commonly known as NMR spectroscopy or magnetic resonance spectroscopy (MRS), is a spectroscopic technique to observe local magnetic fields around atomic nuclei. The sample is placed in a magnetic fiel ...
References
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Computational chemistry