A Neural Prototype for a Virtual Chemical Spectrophotometer

TL;DR

This paper presents a neural network-based virtual spectrophotometer capable of analyzing Co and Ni concentrations from absorbance data and also predicting absorbance profiles from known concentrations, enhancing virtual chemical analysis tools.

Contribution

It introduces a dual neural network model that simultaneously predicts concentrations and absorbance profiles, a novel approach in virtual spectrophotometry.

Findings

High correlation coefficients for concentration prediction (above 0.99)

Effective prediction of absorbance profiles with coefficients up to 0.998

Demonstrates the dual model's potential for virtual chemical analysis

Abstract

A virtual chemical spectrophotometer for the simultaneous analysis of nickel (Ni) and cobalt (Co) was developed based on an artificial neural network (ANN). The developed ANN correlates the respective concentrations of Co and Ni given the absorbance profile of a Co-Ni mixture based on the Beer's Law. The virtual chemical spectrometer was trained using a 3-layer jump connection neural network model (NNM) with 126 input nodes corresponding to the 126 absorbance readings from 350 nm to 600 nm, 70 nodes in the hidden layer using a logistic activation function, and 2 nodes in the output layer with a logistic function. Test result shows that the NNM has correlation coefficients of 0.9953 and 0.9922 when predicting [Co] and [Ni], respectively. We observed, however, that the NNM has a duality property and that there exists a real-world practical application in solving the dual problem: Predict the Co-Ni mixture's absorbance profile given [Co] and [Ni]. It turns out that the dual problem is much harder to solve because the intended output has a much bigger cardinality than that of the input. Thus, we trained the dual ANN, a 3-layer jump connection nets with 2 input nodes corresponding to [Co] and [Ni], 70-logistic-activated nodes in the hidden layer, and 126 output nodes corresponding to the 126 absorbance readings from 250 nm to 600 nm. Test result shows that the dual NNM has correlation coefficients that range from 0.9050 through 0.9980 at 356 nm through 578 nm with the maximum coefficient observed at 480 nm. This means that the dual ANN can be used to predict the absorbance profile given the respective Co-Ni concentrations which can be of importance in creating academic models for a virtual chemical spectrophotometer.