Second- And Third-order Multivariate Calibration: Data, Algorithms And Applications

We review second- and third-order multivariate calibration, based on the growing literature in this field, the variety of data being produced by modern instruments, and the proliferation of algorithms capable of dealing with higher-order data. We primarily emphasize the relevance of the subject to analytical chemistry. We intend, in the terminology section, to clarify some confusing features relating to the definition of sample constituents in second-order calibration. We then classify and compare instrumental data and available algorithms. We provide insight into the relative advantages and disadvantages of the existing algorithms (e.g., in terms of: achieving second-order advantage (the ability to cope with varying amounts of potential interferents in test samples), presence of linear dependency in the data, handling trilinear deviations, using incomplete calibration data, extension to higher-order information, handling missing values; and, providing physico-chemical information. Finally, we present a number of applications, selected from recent second- and third-order experimental works based on data obtained through excitation-emission fluorescence spectroscopy, spectral-kinetic and spectral-pH measurements, and hyphenated techniques. © 2007 Elsevier Ltd. All rights reserved.267752765Booksh, K.S., Kowalski, B.R., (1994) Anal. Chem., 66, pp. 782AVan der Linden, W.E., (1989) Pure Appl. Chem., 61, p. 91Johnson, D.W., Callis, J.B., Christian, G.D., (1977) Anal. Chem., 49, pp. 747AWarner, I.M., Christian, G.D., Davidson, E.R., Callis, J.B., (1977) Anal. Chem., 49, p. 564Warner, I.M., Davidson, E.R., Christian, G.D., (1977) Anal. Chem., 49, p. 2155Ho, C.N., Warner, I.M., (1982) Anal. Chem., 54, p. 2486Danzer, K., Currie, L.A., (1998) Pure Appl. Chem., 70, p. 993Martens, H., Næs, T., (1989) Multivariate Calibration, , John Wiley & Sons, Chichester, West Sussex, U.K. pp. 116-163Despagne, F., Massart, D.L., (1998) Analyst (Cambridge, U.K.), 123, pp. 157RVapnik, V., (1998) Nonlinear Modeling: Advanced Black-Box Techniques, pp. 55-85. , Suykens J.A.K., and Vandewalle J. (Eds), Kluwer Academic Publishers, Boston, MA, U.S.ABro, R., (1997) Chemom. Intell. Lab. Syst., 38, p. 149Sanchez, E., Kowalski, B.R., (1986) Anal. Chem., 58, p. 496Sanchez, E., Kowalski, B.R., (1990) J. Chemometrics, 1, p. 29De Juan, A., Casassas, E., Tauler, R., (2002) Encyclopedia of Analytical Chemistry, 11, pp. 9800-9837. , Myers R.A. (Ed), Wiley, Chichester, West Sussex, U.KLinder, M., Sundberg, R., (1998) Chemom. Intell. Lab. Syst., 42, p. 159Linder, M., Sundberg, R., (2002) J. Chemometrics, 16, p. 12Wu, H.L., Shibukawa, M., Oguma, K., (1998) J. Chemometrics, 12, p. 1Chen, Z.P., Wu, H.L., Jiang, J.H., Li, Y., Yu, R.Q., (2000) Chemom. Intell. Lab. Syst., 52, p. 75Hu, L.Q., Wu, H.L., Ding, Y.J., Fang, D.M., Xia, A.L., Yu, R.Q., (2006) Chemom. Intell. Lab. Syst., 82, p. 145Xia, A.L., Wu, H.L., Fang, D.M., Ding, Y.J., Hu, L.Q., Yu, R.Q., (2005) J. Chemometrics, 19, p. 65Wold, S., Geladi, P., Esbensen, K., Øhman, J., (1987) J. Chemometrics, 1, p. 41Bro, R., (1996) J. Chemometrics, 10, p. 47Öhman, J., Geladi, P., Wold, S., (1990) J. Chemometrics, 4, p. 79Olivieri, A.C., (2005) J. Chemometrics, 19, p. 253Kiers, H.A.L., Smilde, A.K., (1995) J. Chemometrics, 9, p. 179Hirschfeld, T., (1980) Anal. Chem., 52, pp. 297AKubista, M., (1990) Chemom. Intell. Lab. Syst., 7, p. 273Wilson, I.D., Brinkman, U.A.Th., (2003) J. Chromatogr., A, 1000, p. 325Andersen, C.M., Bro, R., (2003) J. Chemometrics, 17, p. 200Rinnan, Å., Andersen, C.M., (2005) Chemom. Intell. Lab. Syst., 76, p. 91Arancibia, J.A., Olivieri, A.C., Escandar, G.M., (2002) Anal. Bioanal. Chem., 374, p. 451Culzoni, M.J., Goicoechea, H.C., Pagani, A.P., Cabezón, M.A., Olivieri, A.C., (2006) Analyst (Cambridge, U.K.), 131, p. 718Marsili, N.R., Lista, A., Fernández Band, B.S., Goicoechea, H.C., Olivieri, A.C., (2004) J. Agric. Food Chem., 52, p. 2479Espinosa Mansilla, A., Muñoz de la Peña, A., Goicoechea, H.C., Olivieri, A.C., (2004) Appl. Spectrosc., 58, p. 83Kiers, H.A.L., Ten Berge, J.M.F., Bro, R., (1999) J. Chemometrics, 13, p. 275Piccirilli, C., Escandar, G.M., (2006) Analyst (Cambridge, U.K.), 131, p. 1012Bohoyo Gil, D., Muñoz de la Peña, A., Arancibia, J.A., Escandar, G.M., Olivieri, A.C., (2006) Anal. Chem., 78, p. 8051Walczak, B., Massart, D.L., (2001) Chemom. Intell. Lab. Syst., 58, p. 15Thygesen, L.G., Rinnan, A., Barsberg, S., Moller, J.K.S., (2004) Chemom. Intell. Lab. Syst., 71, p. 97Tomasi, G., Bro, R., (2005) Chemom. Intell. Lab. Syst., 75, p. 163Arancibia, J.A., Olivieri, A.C., Bohoyo Gil, D., Muñoz de la Peña, A., Durán-Merás, I., Espinosa Mansilla, A., (2006) Chemom. Intell. Lab. Syst., 80, p. 77Nahorniak, M.L., Booksh, K.S., (2003) J. Chemometrics, 17, p. 608Bosco, M.V., Garrido, M., Larrechi, M.S., (2006) Anal. Chim. Acta, 559, p. 240Pedersen, D.K., Munck, L., Engelsen, S.B., (2002) J. Chemometrics, 16, p. 451Wentzell, P.D., Nair, S.S., Guy, R.D., (2001) Anal. Chem., 73, p. 1408Wu, H.L., Long, N., Fang, Y.F., Mo, C.Y., Yu, R.Q., (2002) Chin. J. Anal. Lab., 21, p. 44Sena, M.M., Trevisan, M.G., Poppi, R.J., (2006) Talanta, 68, p. 1707Hergert, L.A., Escandar, G.M., (2003) Talanta, 60, p. 235Arancibia, J.A., Escandar, G.M., (2003) Talanta, 60, p. 1113Haimovich, A., Orselli, R., Escandar, G.M., Olivieri, A.C., (2006) Chemom. Intell. Lab. Syst., 80, p. 99Cao, Y.Z., Mo, C.Y., Long, J.G., Chen, H., Wu, H.L., Yu, R.Q., (2002) Anal. Sci., 453, p. 105Muñoz de la Peña, A., Espinosa Mansilla, A., Mora Díez, N., Bohoyo Gil, D., Olivieri, A., Escandar, G., (2006) Appl. Spectrosc., 60, p. 330Mora Díez, N., Bohoyo Gil, D., Olivieri, A., Escandar, G., Muñoz de la Peña, A., (2006) Anal. Chim. Acta, 569, p. 250Trevisan, M.G., Poppi, R.J., (2003) Anal. Chim. Acta, 493, p. 69Mahedero, M.C., Mora Díez, N., Muñoz de la Peña, A., Espinosa Mansilla, A., González Gómez, D., Bohoyo Gil, D., (2004) Talanta, 65, p. 806Muñoz de la Peña, A., Espinosa Mansilla, A., González-Gómez, D., Olivieri, A.C., Goicoechea, H.C., (2003) Anal. Chem., 75, p. 2640Damiani, P.C., Nepote, A.J., Bearzotti, M., Olivieri, A.C., (2004) Anal. Chem., 76, p. 2798Giménez, D., Sarabia, L.A., Ortiz, M.C., (2005) Anal. Chim. Acta, 544, p. 327Giménez, D., Sarabia, L.A., Ortiz, M.C., (2005) Analyst (Cambridge, U.K.), 130, p. 1639Espinosa Mansilla, A., Muñoz de la Peña, A., González Gómez, D., Salinas, F., (2005) Anal. Chim. Acta, 531, p. 257Santiago Valverde, R., Gil García, M.D., Martínez Galera, M., Goicoechea, H.C., (2006) Talanta, 70, p. 774Espinosa-Mansilla, A., Muñoz de la Peña, A., Cañada-Cañada, F., González Gómez, D., (2005) Anal. Biochem., 347, p. 275Fang, D.M., Wu, H.L., Ding, Y.J., Hu, L.Q., Xia, A.L., Yu, R.Q., (2006) Talanta, 70, p. 58Esteves da Silva, J.C.G., Leitão, J.M.M., Costa, F.S., Ribeiro, J.L.A., (2002) Anal. Chim. Acta, 453, p. 105Escandar, G.M., González Gómez, D., Espinosa Mansilla, A., Muñoz de la Peña, A., Goicoechea, H.C., (2004) Anal. Chim. Acta, 506, p. 161Xie, H.P., Chu, X., Jiang, J.H., Cui, H., Shen, G.L., Yu, R.Q., (2003) Spectrochim. Acta, Part A, 59, p. 743Xie, H.P., Jiang, J.H., Chu, X., Cui, H., Shen, G.L., Yu, R.Q., (2002) Anal. Bioanal. Chem., 373, p. 159Ni, Y.N., Lin, D.Q., Kokot, S., (2005) Talanta, 65, p. 1295Christensen, J., Povlsen, V.T., Sørensen, J., (2003) J. Dairy Sci., 86, p. 1101Andersen, C.M., Vishart, M., Holm, V.K., (2005) J. Agric. Food Chem., 53, p. 985Christensen, J., Miquel Becker, E., Frederiksen, C.S., (2005) Chemom. Intell. Lab. Syst., 75, p. 201Hart, S.J., JiJi, R.D., (2002) Analyst (Cambridge, U.K.), 12, p. 1693Moberg, L., Robertsson, G., Karlberg, B., (2001) Talanta, 54, p. 161Ni, Y.N., Cai, Y.J., (2005) Guangpuxue Yu Guangpu Fenxi, 25, p. 1641Niazi, A., Yazdanipour, A., Ghasemib, J., Abbasic, A., (2006) J. Chin. Chem. Soc., 53, p. 503Riu, J., Bro, R., (2003) Chemom. Intell. Lab. Syst, 65, p. 35Zhang, F., Zhang, Q.Q., Wang, W.G., Wang, X.L., (2006) J. Photochem. Photobiol. A, 184, p. 241Gui, M., Rutan, S.C., Agbodjan, A., (1995) Anal. Chem., 67, p. 3293Amigo, J.M., de Juan, A., Coello, J., Maspoch, S., (2006) Anal. Chim. Acta, 567, p. 236Pistonesi, M., Centurión, M.E., Fernández Band, B.S., Damiani, P.C., Olivieri, A.C., (2005) J. Pharm. Biomed. Anal., 36, p. 541Ni, Y., Huang, C., Kokot, S., (2004) Chemom. Intell. Lab. Syst., 71, p. 115Amigo, J.M., de Juan, A., Coello, J., Maspoch, S., (2006) Anal. Chim. Acta, 567, p. 245Amigo, J.M., Coello, J., Maspoch, S., (2005) Anal. Bioanal. Chem., 382, p. 1380Guterres, M.V., Volpe, P.L., Ferreira, M.C., (2004) Appl. Spectrosc., 58, p. 54Navea, S., de Juan, A., Tauler, R., (2001) Anal. Chim. Acta, 446, p. 187Nazi, A., Ghasemi, J., Yazdanipur, A., (2005) Anal. Lett., 38, p. 2377García-Reiriz, A., Damiani, P.C., Olivieri, A.C., (2007) Talanta, 71, p. 806Sena, M.M., Poppi, R.J., (2004) J. Pharm. Biomed. Anal., 34, p. 27Ghasemi, J., Nazi, A., (2005) Anal. Chim. Acta, 533, p. 169Saurina, J., (2000) Rev. Anal. Chem., 19, p. 157Diewok, J., Ayora-Cañada, M.J., Lendl, B., (2002) Anal. Chem., 74, p. 4944Diewok, J., de Juan, A., Tauler, R., Lendl, B., (2002) Appl. Spectrosc., 56, p. 40Goicoechea, H.C., Olivieri, A.C., (2005) Appl. Spectrosc., 59, p. 926Marsili, N.R., Lista, A., Fernández Band, B.S., Goicoechea, H.C., Olivieri, A.C., (2005) Analyst (Cambridge, U.K.), 130, p. 1291Wiberg, K., Jacobsson, S.P., (2004) Anal. Chim. Acta, 514, p. 203Comas, E., Gimeno, R.A., Ferré, J., Marcé, R.M., Borrull, F., Rius, F.X., (2004) J. Chromatogr., A, 1035, p. 195Latorre, R.M., Saurina, J., Hernández-Cassou, S., (2000) Electrophoresis, 21, p. 563Zhang, F., Li, H., (2005) Electrophoresis, 26, p. 1692García, I., Sarabia, L., Cruz Ortiz, M., Aldama, J.M., (2004) Anal. Chim. Acta, 515, p. 55Fraga, C.G., Corley, C.A., (2005) J. Chromatogr., A, 1096, p. 40Prazen, B.J., Johnson, K.J., Weber, A., Synovec, R.E., (2001) Anal. Chem., 73, p. 5677van Mispelaar, V.G., Tas, A.C., Smilde, A.K., Schoenmakers, P.J., van Asten, A.C., (2003) J. Chromatogr., A, 1019, p. 15Sinha, A.E., Fraga, C.G., Prazen, B.J., Synovec, R.E., (2004) J. Chromatogr., A, 1027, p. 296Zampronio, C.G., Gurden, S.P., Moraes, L.A.B., Erbelin, M.N., Smilde, A.K., Poppi, R.J., (2002) Analyst (Cambridge, U.K.), 127, p. 1054Zampronio, C.G., Moraes, L.A.B., Eberlin, M.N., Poppi, R.J., (2001) Anal. Chim. Acta, 446, p. 495Jaumot, J., Gargallo, R., de Juan, A., Tauler, R., (2005) Chemom. Intell. Lab. Syst., 76, p. 101Gemperline, P.J., Cash, E., (2003) Anal. Chem., 75, p. 4236Muroski, A.R., Booksh, K.S., Myrick, M.L., (1996) Anal. Chem., 68, p. 3534Booksh, K.S., Muroski, A.R., Myrick, M.L., (1996) Anal. Chem., 68, p. 3539Beltrán, J.L., Ferrer, R., Guiteras, J., (1998) Anal. Chim. Acta, 373, p. 311Beltran, J.L., Guiteras, J., Ferrer, R., (1998) Anal. Chem., 70, p. 1949Cao, Y.Z., Chen, Z.P., Mo, C.Y., Wu, H.L., Yu, R.Q., (2000) Analyst (Cambridge, U.K.), 125, p. 2303JiJi, R.D., Andersson, G.G., Booksh, K.S., (2000) J. Chemometrics, 14, p. 171JiJi, R.D., Cooper, G.A., Booksh, K.S., (1999) Anal. Chim. Acta, 397, p. 61JiJi, R.D., Booksh, K.S., (2000) Anal. Chem., 72, p. 718Saurina, J., Leal, C., Compañó, R., Granados, M., Tauler, R., Prat, M.D., (2000) Anal. Chim. Acta, 409, p. 237Saurina, J., Tauler, R., (2000) Analyst (Cambridge, U.K.), 125, p. 2038Coello, J., Maspoch, S., Villegas, N., (2000) Talanta, 53, p. 627Pettersson, A.K., Karlberg, B., (1997) Anal. Chim. Acta, 354, p. 241Crouch, S.R., Coello, J., Maspoch, S., Porcel, M., (2000) Anal. Chim. Acta, 424, p. 115Saurina, J., Hernández-Cassou, S., Tauler, R., Izquierdo-Ridorsa, A., (1999) Anal. Chem., 71, p. 2215Smilde, A.K., Tauler, R., Saurina, J., Bro, R., (1999) Anal. Chim. Acta, 398, p. 237Tauler, R., Smilde, A.K., Henshaw, J.M., Burgess, L.W., Kowalski, B.R., (1994) Anal. Chem., 66, p. 3337Smilde, A.K., Tauler, R., Henshaw, J.M., Burgess, L.W., Kowalski, B.R., (1994) Anal. Chem., 66, p. 3345Reis, M.M., Gurden, S.P., Smilde, A.K., Ferreira, M.M.C., (2000) Anal. Chim. Acta, 422, p. 21Sena, M.M., Fernandes, J.C.B., Rover Jr., L., Poppi, R.J., (2000) Anal. Chim. Acta, 409, p. 159Tan, Y., Jiang, J.H., Wu, H.L., Gui, H., Yu, R.Q., (2000) Anal. Chim. Acta, 412, p. 195Nikolajsen, R.P.H., Booksh, K.S., Hansen, A.M., Bro, R., (2003) Anal. Chim. Acta, 475, p. 137Nahorniak, M.L., Cooper, G.A., Kim, Y.C., Booksh, K.S., (2005) Analyst (Cambridge, U.K.), 130, p. 85Olivieri, A.C., Arancibia, J.A., Muñoz de la Peña, A., Durán Merás, I., Espinosa Mansilla, A., (2004) Anal. Chem., 76, p. 5657Muñoz de la Peña, A., Durán Merás, I., Jiménez Girón, A., (2006) Anal. Bioanal. Chem., 385, p. 1289Muñoz de la Peña, A., Durán Merás, I., Jiménez Girón, A., Goicoechea, H.C., (2007) Talanta, 72, p. 1261Kim, Y.C., Jordan, J.A., Nahorniak, M.L., Booksh, K.S., (2005) Anal. Chem., 77, p. 7679Goicoechea, H.C., Yu, S., Olivieri, A.C., Campiglia, A.D., (2005) Anal. Chem., 77, p. 260

Primi risultati di uno studio sulla pericolosità ambientale di una falda idrica in un'area intensamente urbanizzata

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Una rete di citt\ue0. Verona e l'area metropolitana Adige-Garda

ricerca interdisciplinare (storia, sociologia, demografia, geografia, scienza politica