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      Feature Reduction for the Classification of Bruise Damage to Apple Fruit Using a Contactless FT-NIR Spectroscopy with Machine Learning

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      Foods
      MDPI AG

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          Abstract

          Spectroscopy data are useful for modelling biological systems such as predicting quality parameters of horticultural products. However, using the wide spectrum of wavelengths is not practical in a production setting. Such data are of high dimensional nature and they tend to result in complex models that are not easily understood. Furthermore, collinearity between different wavelengths dictates that some of the data variables are redundant and may even contribute noise. The use of variable selection methods is one efficient way to obtain an optimal model, andthis was the aim of this work. Taking advantage of a non-contact spectrometer, near infrared spectral data in the range of 800–2500 nm were used to classify bruise damage in three apple cultivars, namely ‘Golden Delicious’, ‘Granny Smith’ and ‘Royal Gala’. Six prominent machine learning classification algorithms were employed, and two variable selection methods were used to determine the most relevant wavelengths for the problem of distinguishing between bruised and non-bruised fruit. The selected wavelengths clustered around 900 nm, 1300 nm, 1500 nm and 1900 nm. The best results were achieved using linear regression and support vector machine based on up to 40 wavelengths: these methods reached precision values in the range of 0.79–0.86, which were all comparable (within error bars) to a classifier based on the entire range of frequencies. The results also provided an open-source based framework that is useful towards the development of multi-spectral applications such as rapid grading of apples based on mechanical damage, and it can also be emulated and applied for other types of defects on fresh produce.

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          Permutation importance: a corrected feature importance measure.

          In life sciences, interpretability of machine learning models is as important as their prediction accuracy. Linear models are probably the most frequently used methods for assessing feature relevance, despite their relative inflexibility. However, in the past years effective estimators of feature relevance have been derived for highly complex or non-parametric models such as support vector machines and RandomForest (RF) models. Recently, it has been observed that RF models are biased in such a way that categorical variables with a large number of categories are preferred. In this work, we introduce a heuristic for normalizing feature importance measures that can correct the feature importance bias. The method is based on repeated permutations of the outcome vector for estimating the distribution of measured importance for each variable in a non-informative setting. The P-value of the observed importance provides a corrected measure of feature importance. We apply our method to simulated data and demonstrate that (i) non-informative predictors do not receive significant P-values, (ii) informative variables can successfully be recovered among non-informative variables and (iii) P-values computed with permutation importance (PIMP) are very helpful for deciding the significance of variables, and therefore improve model interpretability. Furthermore, PIMP was used to correct RF-based importance measures for two real-world case studies. We propose an improved RF model that uses the significant variables with respect to the PIMP measure and show that its prediction accuracy is superior to that of other existing models. R code for the method presented in this article is available at http://www.mpi-inf.mpg.de/ approximately altmann/download/PIMP.R CONTACT: altmann@mpi-inf.mpg.de, laura.tolosi@mpi-inf.mpg.de Supplementary data are available at Bioinformatics online.
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            A review of variable selection methods in Partial Least Squares Regression

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              Variables selection methods in near-infrared spectroscopy.

              Near-infrared (NIR) spectroscopy has increasingly been adopted as an analytical tool in various fields, such as the petrochemical, pharmaceutical, environmental, clinical, agricultural, food and biomedical sectors during the past 15 years. A NIR spectrum of a sample is typically measured by modern scanning instruments at hundreds of equally spaced wavelengths. The large number of spectral variables in most data sets encountered in NIR spectral chemometrics often renders the prediction of a dependent variable unreliable. Recently, considerable effort has been directed towards developing and evaluating different procedures that objectively identify variables which contribute useful information and/or eliminate variables containing mostly noise. This review focuses on the variable selection methods in NIR spectroscopy. Selection methods include some classical approaches, such as manual approach (knowledge based selection), "Univariate" and "Sequential" selection methods; sophisticated methods such as successive projections algorithm (SPA) and uninformative variable elimination (UVE), elaborate search-based strategies such as simulated annealing (SA), artificial neural networks (ANN) and genetic algorithms (GAs) and interval base algorithms such as interval partial least squares (iPLS), windows PLS and iterative PLS. Wavelength selection with B-spline, Kalman filtering, Fisher's weights and Bayesian are also mentioned. Finally, the websites of some variable selection software and toolboxes for non-commercial use are given. Copyright 2010 Elsevier B.V. All rights reserved.
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                Journal
                FOODBV
                Foods
                Foods
                MDPI AG
                2304-8158
                January 2023
                January 03 2023
                : 12
                : 1
                : 210
                Article
                10.3390/foods12010210
                fee2ce10-6dad-4e28-8203-a4e6f8152598
                © 2023

                https://creativecommons.org/licenses/by/4.0/

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