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Chemometrics study of the kinetics of the Griess reaction
Author(s) -
ShariatiRad Masoud,
Irandoust Mohsen,
Haghighi Maryam
Publication year - 2014
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.2577
Subject(s) - chemometrics , griess test , chemistry , kinetics , nitrosation , reaction rate constant , reagent , least squares function approximation , reaction rate , principal component analysis , analytical chemistry (journal) , nitrite , chromatography , organic chemistry , mathematics , statistics , catalysis , physics , quantum mechanics , estimator , nitrate
The kinetics of the Griess reaction in which 3‐nitroaniline acts as a nitrosation agent and 1‐naphtylamine as a coupling reagent was studied by chemometrics methods. The kinetic reaction was investigated under pH 1.0 and 25°C by UV‐vis spectrophotometry. The concentrations of nitrite, 3‐nitroaniline and 1‐naphtylamine were such that a second‐order kinetic reaction took place. Data explorations based on principal component analysis and multivariate curve resolution–alternating least squares were performed to obtain information about the reaction. Calculation of band boundaries of the multivariate curve resolution–alternating least squares solutions showed that the rotational ambiguities associated with the calculation of spectra and concentration profiles have been completely removed. The decrease in the ambiguity of the recovered solutions was closely related to the application of the equality constraint. The results of the exploratory data analysis showed that the kinetic reaction proceeds through a two‐step mechanism. Moreover, the two‐steps are second order. Data analysis approaches based on hard modeling and global hard modeling were used to resolve profiles of the reactants, intermediates and products and to evaluate the rate constants. Copyright © 2013 John Wiley & Sons, Ltd.