Multicomponent kinetic determinations using artificial neural networks. 1995

S Ventura, and M Silva, and D Pérez-Bendito, and C Hervás
Department of Analytical Chemistry, Faculty of Sciences, University of Córdoba, Spain.

Neural networks were successfully used for multicomponent kinetic determinations of species with rate constant ratios approaching unity without the aid of spectral discrimination. The ensuing method relies on two inputs describing the profile of the kinetic curve for each mixture, which is obtained by preprocessing kinetic data using nonlinear least-squares regression. A straightforward network architecture (2:4s:21) was used to resolve mixtures of 2- and 3-chlorophenol; the trained network estimated the concentrations of both components in the mixture with a relative standard error of prediction of approximately 5%, which is much lower than that obtained with Kalman filtering. The effect of some variables such as the rate constant and analyte concentration ratios on the proposed multicomponent determination is discussed.

UI MeSH Term Description Entries
D007700 Kinetics The rate dynamics in chemical or physical systems.
D012044 Regression Analysis Procedures for finding the mathematical function which best describes the relationship between a dependent variable and one or more independent variables. In linear regression (see LINEAR MODELS) the relationship is constrained to be a straight line and LEAST-SQUARES ANALYSIS is used to determine the best fit. In logistic regression (see LOGISTIC MODELS) the dependent variable is qualitative rather than continuously variable and LIKELIHOOD FUNCTIONS are used to find the best relationship. In multiple regression, the dependent variable is considered to depend on more than a single independent variable. Regression Diagnostics,Statistical Regression,Analysis, Regression,Analyses, Regression,Diagnostics, Regression,Regression Analyses,Regression, Statistical,Regressions, Statistical,Statistical Regressions
D002733 Chlorophenols Phenols substituted with one or more chlorine atoms in any position. Chlorophenol,Hydroxychlorobenzenes
D013056 Spectrophotometry, Ultraviolet Determination of the spectra of ultraviolet absorption by specific molecules in gases or liquids, for example Cl2, SO2, NO2, CS2, ozone, mercury vapor, and various unsaturated compounds. (McGraw-Hill Dictionary of Scientific and Technical Terms, 4th ed) Ultraviolet Spectrophotometry
D016571 Neural Networks, Computer A computer architecture, implementable in either hardware or software, modeled after biological neural networks. Like the biological system in which the processing capability is a result of the interconnection strengths between arrays of nonlinear processing nodes, computerized neural networks, often called perceptrons or multilayer connectionist models, consist of neuron-like units. A homogeneous group of units makes up a layer. These networks are good at pattern recognition. They are adaptive, performing tasks by example, and thus are better for decision-making than are linear learning machines or cluster analysis. They do not require explicit programming. Computational Neural Networks,Connectionist Models,Models, Neural Network,Neural Network Models,Neural Networks (Computer),Perceptrons,Computational Neural Network,Computer Neural Network,Computer Neural Networks,Connectionist Model,Model, Connectionist,Model, Neural Network,Models, Connectionist,Network Model, Neural,Network Models, Neural,Network, Computational Neural,Network, Computer Neural,Network, Neural (Computer),Networks, Computational Neural,Networks, Computer Neural,Networks, Neural (Computer),Neural Network (Computer),Neural Network Model,Neural Network, Computational,Neural Network, Computer,Neural Networks, Computational,Perceptron

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