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First derivative-supervised pattern recognition for the flow-injection spectrophotometric discrimination of s-triazines in water
Judith Amador-Hernández (1,*)
, Miguel Velázquez-Manzanares (2) , Magaly Peral-Torres (3) (1) Ingeniería Ambiental, Universidad del Mar, Ciudad Universitaria Sin Numero, Puerto Ángel Oaxaca, 70902, México
(2) Instituto de Biotecnología, Universidad del Papaloapan, Circuito Central 200, Tuxtepec Oaxaca, 68301, México
(3) Ingeniería Ambiental, Universidad del Mar, Ciudad Universitaria Sin Numero, Puerto Ángel Oaxaca, 70902, México
(*) Corresponding Author
Received: 02 Feb 2011 | Revised: 07 Mar 2011 | Accepted: 08 Mar 2011 | Published: 30 Jun 2011 | Issue Date: June 2011
Abstract
A new spectrophotometric method is presented for the automated differentiation of chloro- (0.5 to 5.0 mg/mL), thio- (0.5 to 5.0 mg/mL) and methoxy-triazines (1 to 10 mg/mL) in water samples. Classification models obtained by K-nearest neighbours, Soft Independent Modeling of Class Analogy, and Partial Least Squares-Discriminatory Analysis were constructed from zero order and first derivative absorption spectra as independent variables, in the spectral range from 210 to 270 nm. Binary responses were used as classifying variables (with/without certain group of triazines). With this dichotomous structure, parameters related to 2x2 contingency tables were used to evaluate the performance of the models. For tap and well water samples, sensitivity and selectivity values equal or higher than 50 % were obtained from autoscaled first derivative spectra, discriminated by Partial Least Squares-Discriminatory Analysis.
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Editor-in-Chief
European Journal of Chemistry
Keywords
Triazines; Pattern recognition; Water; Statistical data analysis; s-Triazines; Flow-injection
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DOI: 10.5155/eurjchem.2.2.146-151.398
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University of Papaloapan
References
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[2]. Kamrin, M. A. Pesticide Profiles: Toxicity, Environmental Impact and Fate, CRC Press, 1997.
doi:10.1201/9781420049220
[3]. Montgomery, J. H. Agrochemicals Desk Reference, 2nd edition, CRC Press, 2000.
[4]. Wang, Y.; You, J.; Ren, R.; Xiao, Y.; Gao, S.; Zhang, H.; Yu, A. J. Chromatogr. A 2010, 1217(26), 4241-4246.
doi:10.1016/j.chroma.2010.03.031
PMid:20382395
[5]. Gao, S.; You, J.; Zheng, X.; Wang, Y; Ren, R.; Zhang, R.; Bai, Y.; Zhang, H. Talanta 2010, 82(4), 1371-1377.
doi:10.1016/j.talanta.2010.07.002
PMid:20801343
[6]. Sanchez-Ortega, A.; Unceta, N.; Gómez-Caballero, A.; Sampedro, M. C.; Akesolo, U.; Goicolea, M. A.; Barrio, R. J. Anal. Chim. Acta 2009, 641(1-2), 110-116.
doi:10.1016/j.aca.2009.03.044
PMid:19393374
[7]. Romberg, B.; Müller, H. Anal. Chim. Acta 1997, 353(2-3), 165-172.
doi:10.1016/S0003-2670(97)87774-4
[8]. Jurado-Sánchez, B.; Ballesteros, E.; Gallego, M. Talanta 2007, 73(3), 498-504.
doi:10.1016/j.talanta.2007.04.007
PMid:19073062
[9]. Amador-Hernández, J.; Fernández-Romero, J. M.; Luque de Castro, M. D. Anal. Chim. Acta 2001, 448, 61-69.
doi:10.1016/S0003-2670(01)01087-X
[10]. López-de-Alba, P. L.; López-Martínez, L.; Cerdá, V.; Amador-Hernández, J. J. Braz. Chem. Soc. 2006, 17, 715-722.
doi:10.1590/S0103-50532006000400012
[11]. Serrano, A.; Gallego, M. J. Chromatogr. A 2004, 1045(1-2), 181-188.
doi:10.1016/j.chroma.2004.06.028
PMid:15378893
[12]. Carabias Martínez, R.; Rodríguez Gonzalo, E.; Santiago Toribio, M. P.; Hernández Méndez, J. Anal. Chim. Acta 1996, 321(2-3), 147-155.
[13]. Beale, D. J.; Porter, N. A.; Roddick, F. A. Talanta 2009, 78(2), 342-347.
doi:10.1016/j.talanta.2008.11.033
PMid:19203593
[14]. Berzas Nevado, J. J.; Murillo Pulgarín, J. A.; Amador-Hernández, J.; Gómez Laguna, M. A. Analyst 1998, 123, 483-488.
doi:10.1039/a705548j
[15]. Infometrix. User’s Manual, Pirouette Multivariate Data Analysis for Windows 95/98 and NT. V. 3. 1, 2002.
[16]. Pulido, A.; Ruisánchez, I.; Boqué, R.; Rius, F. X. TRAC-Trend Anal. Chem. 2003, 22(9), 647-654.
[17]. Massart, D. L.; Vandeginste, B. G. M.; Buydens, L. M. C.; De Jong, S.; Lewi, P. J.; Smeyers-Verbeke, J. Handbook of Chemometrics and Qualimetrics Part A, Elsevier, 1997.
[18]. Lavine, B. K.; Davidson, C. E. Classification and Pattern Recognition, In Practical Guide to Chemometrics, Gemperline P. editor, 2nd edition, CRC PRESS, 2006.
[19]. Naes, T.; Isaksson, T.; Fean, T.; Davies, T. A. User-friendly Guide to Multivariate Calibration and Classification, NIR Publications, 2002.
[20]. Thomas, E. V.; Haaland, D. M. Anal. Chem. 1990, 62(10), 1091-1099.
doi:10.1021/ac00209a024
[21]. López-de-Alba, P. L.; López-Martínez, L.; Wrobel-Kaczmarczyk, K.; Wrobel-Zasada, K.; Amador-Hernández, J. J. Radioan. Nucl. Ch. Le. 1997, 220, 167-171.
[22]. Brereton R. G. Chemometrics, Data Analysis for the Laboratory and Chemical Plant, Wiley, 2003.
How to cite
Amador-Hernández, J.; Velázquez-Manzanares, M.; Peral-Torres, M.
Eur. J. Chem.
2011,
2(2), 146-151.
doi:10.5155/eurjchem.2.2.146-151.398
Amador-Hernández, J.; Velázquez-Manzanares, M.; Peral-Torres, M. First derivative-supervised pattern recognition for the flow-injection spectrophotometric discrimination of s-triazines in water.
Eur. J. Chem.
2011,
2(2), 146-151.
doi:10.5155/eurjchem.2.2.146-151.398
Amador-Hernández, J., Velázquez-Manzanares, M., & Peral-Torres, M.
(2011).
First derivative-supervised pattern recognition for the flow-injection spectrophotometric discrimination of s-triazines in water.
European Journal of Chemistry, 2(2), 146-151.
doi:10.5155/eurjchem.2.2.146-151.398
Amador-Hernández, Judith, Miguel Velázquez-Manzanares, & Magaly Peral-Torres.
"First derivative-supervised pattern recognition for the flow-injection spectrophotometric discrimination of s-triazines in water." European Journal of Chemistry [Online], 2.2 (2011): 146-151. Web. 8 Dec. 2023
Amador-Hernández, Judith, Velázquez-Manzanares, Miguel, AND Peral-Torres, Magaly.
"First derivative-supervised pattern recognition for the flow-injection spectrophotometric discrimination of s-triazines in water" European Journal of Chemistry [Online], Volume 2 Number 2 (30 June 2011)
The other citation formats (EndNote | Reference Manager | ProCite | BibTeX | RefWorks) for this article can be found online at: How to cite item
DOI Link: https://doi.org/10.5155/eurjchem.2.2.146-151.398
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