Computer-mediated reduction of spectral properties to molecular structures
作者： Morton E. Munk , Randy J. Lind , Michael E. Clay
DOI: 10.1016/S0003-2670(00)86466-1
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摘要: Abstract A basic design is outlined for the conversion of aggregate spectral properties an organic compound unknown structure to a set compatible alternative molecular structures which small in number anal exhaustive scope. The process built around precisely defined unit substructure. procedure described generation these fragments from any specified group elements and allowed valences. versatile, user-friendly data-management system (FOCISS) provides convenient means manipulating correlating their properties. Extensive carbon-13 n.m.r. data are place applications FOCISS fragment-oriented searches illustrated. creation subset chemically-stable also described.
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