Selection of quasi-optimal inputs in chemometrics modeling by artificial neural network analysis

Instrumentation spectra used for chemometrics analysis are often too unwieldy to model, as many of the inputs do not contain important information. Several mathematical methods are used for reducing the number of inputs to the significant ones only. Artificial neural networks (ANN) modeling suffers from difficulties in training models with a large number of inputs. However, using a non-random initial connection weight algorithm and local minima avoidance and escape techniques can overcome these difficulties. Once the ANN model is trained, the analysis of its connection weights can easily identify the more relevant inputs. Repeating the process of training the ANN model with the reduced input set and the selection of the more relevant inputs can proceed until a quasi-optimal, small, set of inputs is identified. Two examples are presented—finding the minimal set of wavelengths in benchmark diesel fuel NIR spectra, and in spectra generated in a recent work, modeling of “artificial nose” sensor array. In the last example, 1260 inputs were reduced to optimal sets of <10 inputs. Causal index calculation can analyze the influence of each of selected wavelengths on the predicted property. Some of the resulting minimal sets are not unique, depending on the ANN architecture used in the training. The accuracy of the resulting ANN models is usually better, and more robust, than the original large ANN model.