Issue 4, 2011
From the journal:

Journal of Analytical Atomic Spectrometry

Exploring the emission intensities of ICP OES aided by chemometrics in the geographical discrimination of mineral waters

Alexandre Luiz Souza,a   Sherlan Guimarães Lemos,*b   Juliana Naozuka,c   Paulo Rogério Miranda Correiad  and  Pedro Vitoriano Oliveira*a  

* Corresponding authors

a Departamento de Química, Instituto de Química, Universaidade de São Paulo, C.P. 26077, São Paulo, SP, Brazil
E-mail: pvolivei@iq.usp.br
Tel: +55-11-30918516

b Departamento de Química, Universidade Federal da Paraíba, C.P. 5093, João Pessoa, PB, Brazil
E-mail: sherlan03@yahoo.es

c Universidade Federal de São Paulo, Campus Diadema, Rua Prof. Artur Riedel, 275, Jd. Eldorado, Deadema, SP, Brazil

d Escola de Artes, Ciências e Humanidades, Universidade de São Paulo, São Paulo, SP, Brazil

Abstract

A rapid method for classification of mineral waters is proposed. The discrimination power was evaluated by a novel combination of chemometric data analysis and qualitative multi-elemental fingerprints of mineral water samples acquired from different regions of the Brazilian territory. The classification of mineral waters was assessed using only the wavelength emission intensities obtained by inductively coupled plasma optical emission spectrometry (ICP OES), monitoring different lines of Al, B, Ba, Ca, Cl, Cu, Co, Cr, Fe, K, Mg, Mn, Na, Ni, P, Pb, S, Sb, Si, Sr, Ti, V, and Zn, and Be, Dy, Gd, In, La, Sc and Y as internal standards. Data acquisition was done under robust (RC) and non-robust (NRC) conditions. Also, the combination of signal intensities of two or more emission lines for each element were evaluated instead of the individual lines. The performance of two classification—k-nearest neighbor (kNN) and soft independent modeling of class analogy (SIMCA)—and preprocessing algorithms, autoscaling and Pareto scaling, were evaluated for the ability to differentiate between the various samples in each approach tested (combination of robust or non-robust conditions with use of individual lines or sum of the intensities of emission lines). It was shown that qualitative ICP OES fingerprinting in combination with multivariate analysis is a promising analytical tool that has potential to become a recognized procedure for rapid authenticity and adulteration testing of mineral water samples or other material whose physicochemical properties (or origin) are directly related to mineral content.

Graphical abstract: Exploring the emission intensities of ICP OES aided by chemometrics in the geographical discrimination of mineral waters

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Article information

DOI
https://doi.org/10.1039/C0JA00071J
Article type
Paper
Submitted
09 Jul 2010
Accepted
25 Jan 2011
First published
08 Feb 2011

J. Anal. At. Spectrom., 2011,26, 852-860

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Exploring the emission intensities of ICP OES aided by chemometrics in the geographical discrimination of mineral waters

A. L. Souza, S. G. Lemos, J. Naozuka, P. R. Miranda Correia and P. V. Oliveira, J. Anal. At. Spectrom., 2011, 26, 852 DOI: 10.1039/C0JA00071J

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