Chemometric assisted Fourier Transform Infrared (FTIR) Spectroscopic analysis of fruit wine samples: Optimizing the initialization and convergence criteria in the non-negative factor analysis algorithm for developing a robust classification model

Abstract

The present work proposes certain optimization in the non-negative factor analysis (NNFA) algorithm to ensure an efficient analysis of the Fourier transformation infrared (FTIR) spectral data sets of the fruit wine samples. The first optimization deals with initialization of the variables in a controlled fashion that would ensure a reasonably good quality initial estimate to implement NNFA algorithm. It prevents NNFA algorithm from itinerating with random numbers that essentially have no chemical relevance. The second implemented optimization involves eliminating the alternate least square of convergence and allowing the algorithm to iterate until the iteration limit is reached. This criterion avoids the algorithm to have premature convergence and ensures that model provide the solutions which corresponds to the global minima. The application of NNFA with suggested optimizations are found to capture the subtle differences in the spectral profiles and classify the fruit wine samples that are essentially complex mixtures of several chemicals in unknown proportions. The proposed approach is also found to perform better than principal component analysis on practical grounds. In summary, the current work provides a simple, sensitive and cost-effective approach using optimized NNFA and FTIR spectroscopy for classifying the fruit wine samples.

Keywords: Classification; FTIR; Fruit wine; Non-negative factor analysis; Principal component analysis.