Evaluation of chemometric techniques and artificial neural networks for cancer screening using Cu, Fe, Se and Zn concentrations in blood serum

Abstract

It is known that variations in the concentrations of certain trace elements in bodily fluids may be an indication of an alteration of the organism's normal functioning. Multivariate analysis of such data, and its comparison against proper reference values, can thus be employed as possible screening tests. Such analysis has usually been conducted by means of chemometric techniques and, to a lower extent, backpropagation artificial neural networks. Despite the excellent classification capacities of the latter, its development can be time-consuming and computer-intensive. Probabilistic artificial neural networks represent another attractive, yet scarcely evaluated classification technique which could be employed for the same purpose. The present work was aimed at comparing the performance of two chemometric techniques (principal component analysis and logistic regression) and two artificial neural networks (a backpropagation and a probabilistic neural network) as screening tools for cancer. The concentrations of copper, iron, selenium and zinc, which are known to play an important role in body chemistry, were used as indicators of physical status. Such elements were determined by total reflection X-ray fluorescence spectrometry in a sample of blood serum taken from individuals who had been given a positive ( N = 27) or a negative ( N = 32) diagnostic on various forms of cancer. The principal components analysis served two purposes: (i) initial screening of the data; and, (ii) reducing the dimension of the data space to be input to the networks. The logistic regression, as well as both artificial neural networks showed an outstanding performance in terms of distinguishing healthy (specificity: 90–100%) or unhealthy individuals (sensitivity: 100%). The probabilistic neural network offered additional advantages when compared to the more popular backpropagation counterpart. Effectively, the former is easier and faster to develop, for a smaller number of variables has to be optimized, and there are no risk of overtraining.