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The use of topological models in analytical chemistry
Author(s) -
de la Guardia M.,
Carrión J. L.,
Galdú M. V.
Publication year - 2005
Publication title -
journal of chemometrics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.47
H-Index - 92
eISSN - 1099-128X
pISSN - 0886-9383
DOI - 10.1002/cem.1180030510
Subject(s) - ethylene oxide , calibration , chemistry , biological system , group (periodic table) , ethylene , computational chemistry , organic chemistry , physics , polymer , quantum mechanics , copolymer , biology , catalysis
In the present paper, the possible analytical applications of two toplogical models, the DARC model and the group contribution model, are discussed. Both models are applied to obtain calibration laws, which relate UV and IR characteristics with the chemical structure of ethylene oxide condensates. The group contribution model is also applied to determine the contribution of each part of the different compounds involved in a chemical interaction process, having established the sensitization parameters of benzodiazepines and anionic surfactants from the micellar enhancement fluorescence.