Flow injection analysis of fluoride : optimization of experimental conditions and non-linear calibration using artificial neural networks

• Published in: Analyst (London) Vol. 125; no. 12; pp. 2376 - 2380
• Main Authors: Zhou, Y, Yan, A, Xu, H, Wang, K, Chen, X, Hu, Z
• Format: Journal Article
• Language: English
• Published: Cambridge Royal Society of Chemistry 01.12.2000
• Subjects: Analytical chemistry; Calibration; Chemistry; Exact sciences and technology; flow injection; Flow Injection Analysis; Fluorides - analysis; neural networks; Neural Networks (Computer); Spectrometric and optical methods; Data analysis; Chemical analysis; Visible spectrometry; Fluorides; Optimization; Operating conditions; Backpropagation algorithm; Inorganic anion; Feedforward neural nets; Multilayer perceptrons; Chemometrics; Quantitative analysis; Flow injection
• ISSN: 0003-2654; 1364-5528
• DOI: 10.1039/b005287f

This paper deals with the application of artificial neural networks (ANNs) to two common problems in spectroscopy: optimization of experimental conditions and non-linear calibration of the result, with particular reference to the determination of fluoride by flow injection analysis (FIA). The FIA system was based on the formation of a blue ternary complex between zirconium(IV), p-methyldibromoarsenazo and F- with the maximum absorption wavelength at 635 nm. First, optimization in terms of sensitivity and sampling rate was carried out by using jointly a central composite design and ANNs, and a neural network with a 3-7-1 structure was confirmed to be able to provide the maximum performance. Second, the relationship between the concentration of fluoride and its absorbance was modeled by ANNs. In this process, cross-validation and leave-k-out were used. The results showed that good prediction was attained in the 1-4-1 neural net. The trained networks proved to be very powerful in both applications. The proposed method was successfully applied to the determination of free fluoride in tea and toothpaste with recoveries between 96 and 101%.