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Uses of digital computers in theoretical analytical chemistry. I. Separation of a composite infrared band into two component peaks
Author(s) -
Roland Eddy C.,
Showell John S.
Publication year - 1966
Publication title -
journal of the american oil chemists' society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.512
H-Index - 117
eISSN - 1558-9331
pISSN - 0003-021X
DOI - 10.1007/bf02682560
Subject(s) - infrared , infrared spectroscopy , component (thermodynamics) , gaussian , digital computer , diffraction , analytical chemistry (journal) , chemistry , countercurrent distribution , computational physics , molecular physics , optics , chromatography , physics , computational chemistry , computer science , thermodynamics , organic chemistry , computer engineering
A procedure has been developed for representing an infrared absorption peak by a general mathematical form, not restricted to Gaussian or Lorentzian shape. A computer program using this procedure will be described for obtaining the individual components from an infrared band consisting of two overlapping peaks. The method is also applicable to other overlapping peaked curves, such as are obtained in chromatography, countercurrent distribution, x‐ray diffraction, and other branches of spectroscopy.