Abstract

Fast advancement of machine learning methods and constant growth of the areas of application open up new horizons for large data management and processing. Among the various types of data available for analysis, the Fourier Transform InfraRed (FTIR) spectroscopy spectra are very challenging datasets to consider. In this study, machine learning is used to analyze and predict a rheological parameter: firmness. Various statistics have been gathered including both chemistry (such as ethylene, titrable acidity or sugars) and spectra values to visualize and analyze a dataset of 731 biological samples. Two-dimensional (2D) and three-dimensional (3D) principal component analyses (PCA) are used to evaluate their ability to discriminate for one parameter: firmness. Partial least squared regression (PLSR) modeling has been carried out to predict the rheological parameter using either sixteen physicochemical parameters or only the infrared spectra. We show that (i) the spectra alone allows good discrimination of the samples based on rheology, (ii) 3D-PCA allows comprehensive and informative visualization of the data, and (iii) that the rheological parameters are predicted accurately using a regression method such as PLSR; instead of using chemical parameters which are laborious to obtain, Mid-FTIR spectra gathering all physicochemical information could be used for efficient prediction of firmness. As a conclusion, rheological and chemical parameters allow good discrimination of the samples according to their firmness. However, using only the IR spectra leads to better results. A good predictive model was built for the prediction of the firmness of the fruit, and we reached a coefficient of determination R2 value of 0.90. This method outperforms a model based on physicochemical descriptors only. Such an approach could be very helpful to technologists and farmers.

Highlights

  • Fast advancement of machine learning methods and constant growth of the areas of application open up new horizons for large data management and processing[1]

  • We show that instead of using chemical parameters which are laborious to obtain, Mid-Fourier Transform InfraRed (FTIR) spectra gathering all physicochemical information could be used for efficient prediction

  • Rheological and chemical parameters allow good discrimination of the samples of apricots according to their firmness

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Summary

Introduction

Fast advancement of machine learning methods and constant growth of the areas of application open up new horizons for large data management and processing[1]. FTIR is a rapid technique to analyze and provide high quality spectra, that presents a wide range of applications[11]. Some of these applications include the tracking of an enzymatic reaction, as well as an enzymatic assay[12], and molecule quantification[13,14], the identification of different wheat grain varieties[15] and the molecular characterization of archeological wood[16]. Visualize dataset samples (731 samples) according to the physicochemical data and the spectra; PCA will be used for visualization;

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