Full-text resources of PSJD and other databases are now available in the new Library of Science.
Visit https://bibliotekanauki.pl

PL EN


Preferences help
enabled [disable] Abstract
Number of results

Journal

2012 | 10 | 4 | 1318-1327

Article title

The classification of solvents based on solvatochromic characteristics: the choice of optimal parameters for artificial neural networks

Content

Title variants

Languages of publication

EN

Abstracts

EN
The Taft-Kamlet-Abboud hydrogen-bond acidity, hydrogen-bond basicity and polarity-polarizability are widely used as empirical characteristics of solvent-solute interactions. These solvatochromic parameters are determined from the absorption band positions of solvatochromic probes in the standard medium and in the medium under study. The practice of solvatochromic probing is growing rapidly, and the values of solvatochromic parameters are refined from time to time. As these values are rather close for many media, the classification of media based on these values can be tedious. This increases the choice of algorithms that can be employed in order to decrease the ambiguity of classification. The classification algorithms stable to small variations of solvatochromic parameters are of special interest. The artificial neural networks (ANN) proved to be a powerful tool for the supervised classification. The paper focuses on the search of optimal parameters of probabilistic, dynamic, Elman, feed-forward, and cascade ANN for the classification of solvent on the basis of their solvatochromic characteristics. Also, the influence of data variation on the stability of classification is examined. The dynamic and probabilistic neural networks have been found to be error-free and stable; they have significantly become such a common tool for supervised classification as linear discriminant analysis. [...]

Publisher

Journal

Year

Volume

10

Issue

4

Pages

1318-1327

Physical description

Dates

published
1 - 8 - 2012
online
29 - 5 - 2012

Contributors

  • Materials Chemistry Department, V.N. Karazin Kharkiv National University, Kharkiv, 61022, Ukraine
author
  • Materials Chemistry Department, V.N. Karazin Kharkiv National University, Kharkiv, 61022, Ukraine

References

  • [1] A. de Juan, G. Fonrodona, E. Casassas, Trends Anal. Chem. 16, 52 (1997) http://dx.doi.org/10.1016/S0165-9936(96)00079-9[Crossref]
  • [2] V.J. Barwick, Trends Anal. Chem. 16, 293 (1997) http://dx.doi.org/10.1016/S0165-9936(97)00039-3[Crossref]
  • [3] Y. Marcus, The properties of solvents (Wiley, Chichester, 1998)
  • [4] Ch. Reichardt, Solvents and solvent effects in organic chemistry, 3rd edition (WILEY-VCH Verlag GmbH & Co. KGaA, Weinhem, 2003)
  • [5] F. Eckert, A. Klamt, AIChE J. 48, 369 (2002) http://dx.doi.org/10.1002/aic.690480220[Crossref]
  • [6] M. Durand, V. Molinier, W. Kunz, J.-M. Aubry, Chem.-Eur. J. 17, 5155 (2011) http://dx.doi.org/10.1002/chem.201001743[Crossref]
  • [7] Ch. Reichardt, Chem. Rev. 94, 2319 (1994) http://dx.doi.org/10.1021/cr00032a005[Crossref]
  • [8] M.J. Kamlet, R.W. Taft, J. Am. Chem. Soc. 98, 377 (1976) http://dx.doi.org/10.1021/ja00418a009[Crossref]
  • [9] R.W. Taft, M.J. Kamlet, J. Am. Chem. Soc. 98, 2886 (1976) http://dx.doi.org/10.1021/ja00426a036[Crossref]
  • [10] O.A. El Seoud, Pure Appl. Chem. 81, 697 (2009) http://dx.doi.org/10.1351/PAC-CON-08-09-27[Crossref]
  • [11] L. Crowhurst, R. Falcone, N.L. Lancaster, V. Llopis-Mestre, T. Welton, J. Org. Chem. 71, 8847 (2006) http://dx.doi.org/10.1021/jo0615302[Crossref]
  • [12] K. Schreiter, S. Spange, J. Phys. Org. Chem. 21, 242 (2008) http://dx.doi.org/10.1002/poc.1306[Crossref]
  • [13] S.N. Azizi, M.J. Chaichi, M. Yousefi, Spectrochim. Acta A 73, 101 (2009) http://dx.doi.org/10.1016/j.saa.2009.01.029[Crossref]
  • [14] M.A. da Silva, O.A. Ei Seoud, E.P.G. Areas, J. Mol. Struct. 841, 51 (2007) http://dx.doi.org/10.1016/j.molstruc.2006.11.062[Crossref]
  • [15] R. Budag, L.A. Giusti, V.G. Machado, C. Machado, Fuel 85, 1494 (2006) http://dx.doi.org/10.1016/j.fuel.2005.12.023[Crossref]
  • [16] M.Y. Berezin, H. Lee, W. Akers, S. Achilefu, Biophys. J. 93, 2892 (2007) http://dx.doi.org/10.1529/biophysj.107.111609[Crossref]
  • [17] V.T. Wyatt, D. Bush, J. Lu, J.P. Hallett, Ch.L. Liotta, Ch.A. Eckert, J. Supercrit. Fluid. 36, 16 (2005) http://dx.doi.org/10.1016/j.supflu.2005.03.009[Crossref]
  • [18] M.E.C.D.R. Oliveira, G. Hungerford, M. da G. Miguel, H.D. Burrows, J. Mol. Struct. 563–564, 443 (2001) http://dx.doi.org/10.1016/S0022-2860(00)00888-7[Crossref]
  • [19] A.A. D’Archivio, F. Ruggieri, P. Mazzeo, E. Tettamanti, Anal. Chim. Acta 593, 140 (2007) http://dx.doi.org/10.1016/j.aca.2007.04.058[Crossref]
  • [20] H. Salari, A.R. Harifi-Mood, M.R. Elahifard, M.R. Gholami, J. Solution Chem. 39, 1509 (2010) http://dx.doi.org/10.1007/s10953-010-9596-8[Crossref]
  • [21] S. Spange, E. Vilsmeier, Y. Zimmermann, J. Phys. Chem. B 104, 6417 (2000) http://dx.doi.org/10.1021/jp000231s[Crossref]
  • [22] L.C. Fidale, C. Iβbrucker, P.L. Silva, C.M. Lucheti, Th. Heinze, O.A. El Seoud, Cellulose 17, 937 (2010) http://dx.doi.org/10.1007/s10570-010-9438-2[Crossref]
  • [23] L. Luchetti, Centr. Eur. J. Chem. 8, 1318 (2010) http://dx.doi.org/10.2478/s11532-010-0108-x[Crossref]
  • [24] K. Kudo, A. Momotake, Yo. Kanna, Yo. Nishimura, T. Arai, Chem. Commun. 47, 3867 (2011) http://dx.doi.org/10.1039/c1cc10183h[Crossref]
  • [25] N. Nunes, C. Ventura, F. Martins, R.E. Leitao, J. Phys. Chem. B 113, 3071 (2009) http://dx.doi.org/10.1021/jp804157b[Crossref]
  • [26] C.A. Charitidis, Appl. Surf. Sci. 256, 7583 (2010) http://dx.doi.org/10.1016/j.apsusc.2010.06.006[Crossref]
  • [27] S. De, A. Girigoswami, A.K. Mandal, Spectrochim. Acta A 59, 2487 (2003) http://dx.doi.org/10.1016/S1386-1425(03)00043-X[Crossref]
  • [28] C. Albayrak, G. Kastas, M. Odabasoglu, O. Buyukgungor, J. Mol. Struct. 1000, 162 (2011) http://dx.doi.org/10.1016/j.molstruc.2011.06.018[Crossref]
  • [29] G. Raj, E. Balnois, Ch. Baley, Y. Grohens, Colloid. Surface. A 352, 47 (2009) http://dx.doi.org/10.1016/j.colsurfa.2009.09.048[Crossref]
  • [30] S. Spange, S. Prause, E. Vilsmeier, W.R. Thiel, J. Phys. Chem. B 109, 7280 (2005) http://dx.doi.org/10.1021/jp040521z[Crossref]
  • [31] A.R. Katritzky, D.C. Fara, M. Kuanar, E. Hur, M. Karelson, J. Phys. Chem. A 109, 10323 (2005) http://dx.doi.org/10.1021/jp050395e[Crossref]
  • [32] D. Xu, N. Redman-Furey, Int. J. Pharm. 239, 175 (2007) http://dx.doi.org/10.1016/j.ijpharm.2007.03.002[Crossref]
  • [33] P. Gramatica, N. Navas, R. Todeschini, Trends Anal. Chem. 18, 461 (1999) http://dx.doi.org/10.1016/S0165-9936(99)00115-6[Crossref]
  • [34] Ch.-H. Gu, H. Li, R.B. Gandhi, K. Raghavan, Int. J. Pharm. 283, 117 (2004) http://dx.doi.org/10.1016/j.ijpharm.2004.06.021[Crossref]
  • [35] A.P. Molinero, J.R. Castillo, P. Chamorro, J.M. Muniozguren, Spectrochim. Acta B 52. 103 (1997) http://dx.doi.org/10.1016/S0584-8547(96)01556-X[Crossref]
  • [36] A. Krogh, Nat. Biotechnol. 26, 195 (2008) http://dx.doi.org/10.1038/nbt1386[Crossref]
  • [37] A.R. Katritzky, M. Kuanar, S. Slavov, C.D. Hall, Chem. Rev. 110, 5714 (2010) http://dx.doi.org/10.1021/cr900238d[Crossref]
  • [38] R.M. Balabin, R.Z. Safieva, E.I. Lomakina, Anal. Chim. Acta 671, 27 (2010) http://dx.doi.org/10.1016/j.aca.2010.05.013[Crossref]
  • [39] N. Groseli, G. van der Veer, M. Tusar, M, Vracko, M. Novic, Food Chem. 118, 941 (2010) http://dx.doi.org/10.1016/j.foodchem.2008.11.085[Crossref]
  • [40] F. Marini, Anal. Chim. Acta 635, 121 (2009). http://dx.doi.org/10.1016/j.aca.2009.01.009[Crossref]
  • [41] M. Ghiassi, C. Burnley, Expert Syst. Appl. 37, 3118 (2010) http://dx.doi.org/10.1016/j.eswa.2009.09.017[Crossref]
  • [42] S. Agatonovic-Kustrin, R. Beresford, J. Pharm. Biomed. Anal. 22, 717 (2000) http://dx.doi.org/10.1016/S0731-7085(99)00272-1[Crossref]
  • [43] L. Mutihac, R. Mutihac, Anal. Chim. Acta 612, 1 (2008) http://dx.doi.org/10.1016/j.aca.2008.02.025[Crossref]
  • [44] D.T. Pham, D. Karaboga, Artif. Intell. Eng. 13, 107 (1999) http://dx.doi.org/10.1016/S0954-1810(98)00013-2[Crossref]
  • [45] A. Scherrer, P. Borgnat, E. Fleury, J.-L. Guillaume, C. Robardet, Comput. Netw. 52, 2842 (2008) http://dx.doi.org/10.1016/j.comnet.2008.06.007[Crossref]
  • [46] F. Scarselli, A.C. Tsoi, Neural Networks 11, 15 (1998) http://dx.doi.org/10.1016/S0893-6080(97)00097-X[Crossref]
  • [47] P. Zheng, P.B. de Harrington, D.M. Davis, Chemometr. Intell. Lab. 33, 121 (1996) http://dx.doi.org/10.1016/0169-7439(96)00006-8[Crossref]
  • [48] W. Tylmon, G.J. Anders, Energy 31, 2874 (2006) http://dx.doi.org/10.1016/j.energy.2005.10.027[Crossref]
  • [49] K.J. Cios, W. Pedrycz, R.W. Swiniarski, L.A. Kurgan, Data Mining: A Knowledge Discovery Approach (Springer Science + Business Media, New York, 2007)
  • [50] M.T. Hagan, H.B. Demuth, M.H. Beale, Neural Network Design (Pws Pub Co, Boston, 1995)
  • [51] D. Nguyen, B. Widrow, International Joint Conference on Neural Networks, 17–21 June 1990, San Diego, USA (IEEE Neural Networks Council, San Diego, 1990) 21 (DOI:10.1109/IJCNN.1990.137819) http://dx.doi.org/10.1109/IJCNN.1990.137819[Crossref]
  • [52] R.M. Balabin, R.Z. Safieva, E.I. Lomakina, Neural Comput. Appl. 18, 557 (2009). http://dx.doi.org/10.1007/s00521-008-0213-3[Crossref]
  • [53] T. Yu, Q.-K. Han, Z.-Y. Qin, B.-C. Wen, In: J. Wang et al. (Eds.), Third International Symposium on Neural Networks, May/June 2006, China (Springer, Berlin, Heidelberg, New York, 2006) 982
  • [54] Ya. Chetouani, J. Chem. Eng. Process. Technol. 2, DOI:10.4172/2157-7048.1000115 [Crossref]
  • [55] I. Vuchkov, L. Boyadzhieva, E. Solakov, Applied linear regression analysis (Finansy i Statistica, Moscow, 1987) (in Russian)
  • [56] Y. Marcus, Chem. Soc. Rev. 22, 409 (1993) http://dx.doi.org/10.1039/cs9932200409[Crossref]
  • [57] C. Laurence, P. Nicolet, M. T. Dalati, J.-L.M. Abboud, R.J. Notario, J. Phys. Chem. 98, 5807 (1994) http://dx.doi.org/10.1021/j100074a003[Crossref]

Document Type

Publication order reference

Identifiers

YADDA identifier

bwmeta1.element.-psjd-doi-10_2478_s11532-012-0060-z
JavaScript is turned off in your web browser. Turn it on to take full advantage of this site, then refresh the page.