Fast Selection of Spectral Variables with B-Spline Compression

The large number of spectral variables in most data sets encountered in spectral chemometrics often renders the prediction of a dependent variable uneasy. The number of variables hopefully can be reduced, by using either projection techniques or selection methods; the latter allow for the interpretation of the selected variables. Since the optimal approach of testing all possible subsets of variables with the prediction model is intractable, an incremental selection approach using a nonparametric statistics is a good option, as it avoids the computationally intensive use of the model itself. It has two drawbacks however: the number of groups of variables to test is still huge, and colinearities can make the results unstable. To overcome these limitations, this paper presents a method to select groups of spectral variables. It consists in a forward-backward procedure applied to the coefficients of a B-Spline representation of the spectra. The criterion used in the forward-backward procedure is the mutual information, allowing to find nonlinear dependencies between variables, on the contrary of the generally used correlation. The spline representation is used to get interpretability of the results, as groups of consecutive spectral variables will be selected. The experiments conducted on NIR spectra from fescue grass and diesel fuels show that the method provides clearly identified groups of selected variables, making interpretation easy, while keeping a low computational load. The prediction performances obtained using the selected coefficients are higher than those obtained by the same method applied directly to the original variables and similar to those obtained using traditional models, although using significantly less spectral variables

Representation of Functional Data in Neural Networks

Functional Data Analysis (FDA) is an extension of traditional data analysis to functional data, for example spectra, temporal series, spatio-temporal images, gesture recognition data, etc. Functional data are rarely known in practice; usually a regular or irregular sampling is known. For this reason, some processing is needed in order to benefit from the smooth character of functional data in the analysis methods. This paper shows how to extend the Radial-Basis Function Networks (RBFN) and Multi-Layer Perceptron (MLP) models to functional data inputs, in particular when the latter are known through lists of input-output pairs. Various possibilities for functional processing are discussed, including the projection on smooth bases, Functional Principal Component Analysis, functional centering and reduction, and the use of differential operators. It is shown how to incorporate these functional processing into the RBFN and MLP models. The functional approach is illustrated on a benchmark of spectrometric data analysis.Comment: Also available online from: http://www.sciencedirect.com/science/journal/0925231

Development of chemometric multivariate calibration models for spectroscopic quality analysis of biodiesel blends

Thesis (Master)--İzmir Institute of Technology, Chemistry, İzmir, 2011Includes bibliographical references (leaves: 128-132)Text in English; Abstract: Turkish and Englishxiii, 132 leavesThe fact that the biodiesel is produced from renewable resources and environmentally friendly when compared to the fossil-based petroleum diesel, biodiesel has gained an increasing interest. It is mainly produced from a variety of different animal fat and vegetable oil combined with an alcohol in the presence of a homogeneous catalyst and the determination of the quality of the produced biodiesel is as important as its production. Industrial scale biodiesel production plants have been adopted the chromatographic analysis protocols some of which are standard reference methods proposed by official bodies of the governments and international organizations. However, analysis of multi component mixtures by chromatographic procedures can become time consuming and may require a lot of chemical consumption. For this reason, as an alternative, spectroscopic methods combined with chemometrics offer several advantages over classical chromatographic procedures in terms of time and chemical consumption. With the immense development of computer technology and reliable fast spectrometers, new chemometric methods have been developed and opened up a new era for processing of complex spectral data. In this study, laboratory scale produced biodiesel was mixed with methanol, commercial diesel and several different vegetable oils that are used to prepare biodiesels and then several different ternary mixture systems such as diesel-vegetable oil-biodiesel and methanol-vegetable oil-biodiesel were prepared and gas chromatographic analysis of these samples were performed. Then, near infrared (NIR) and mid infrared (FTIR) spectra of the same samples were collected and multivariate calibration models were constructed for each component for all the infrared spectroscopic techniques. Chemometric multivariate calibration models were proposed as genetic inverse least square (GILS) and artificial neural networks (ANN). The results indicate that determination of biodiesel blends quality with respect to chemometric modeling gives reasonable consequences when combined with infrared spectroscopic techniques

Post-consumer textile waste classification through near-infrared spectroscopy, using an advanced deep learning approach

The textile industry is generating great environmental concerns due to the exponential growth of textile products’ consumption (fast fashion) and production. The textile value chain today operates as a linear system (textile products are produced, used, and discarded), thus putting pressure on resources and creating negative environmental impacts. A new textile economy based on the principles of circular economy is needed for a more sustainable textile industry. To help meet this challenge, an efficient collection, classification, and recycling system needs to be implemented at the end-of-life stage of textile products, so as to obtain high-quality recycled materials able to be reused in high-value products. This paper contributes to the classification of post-consumer textile waste by proposing an automatic classification method able to be trained to separate higher-quality textile fiber flows. Our proposal is the use of near-infrared (NIR) spectroscopy combined with a mathematical treatment of the spectra by convolutional neural networks (CNNs) to classify and separate 100% pure samples and binary mixtures of the most common textile fibers. CNN is applied for the first time to the classification of textile samples. A total of 370 textile samples were studied— 50% used for calibration and 50% for prediction purposes. The results obtained are very promising (100% correct classification for pure fibers and 90–100% for binary mixtures), showing that the proposed methodology is very powerful, able to be trained for the specific separation of flows, and compatible with the automation of the system at an industrial scale.This research was partially funded by the Ministerio de Industria, Comercio, y Turismo de España under grant number AEI-010400-2020-206, and by the Generalitat de Catalunya, under grant numbers 2017 SGR 967 and 2017 SGR 828.Peer ReviewedPostprint (published version

Inverse and forward modeling tools for biophotonic data

Biophotonic data require specific treatments due to the difficulty of directly extracting information from them. Therefore, artificial intelligence tools including machine learning and deep learning brought into play. These tools can be grouped into inverse modeling, preprocessing and data modeling categories. In each of these three categories, one research question was investigated. First, the aim was to develop a method that can acquire the Raman-like spectra from coherent anti-Stokes Raman scattering (CARS) spectra without apriori knowledge. In general, CARS spectra suffer from the non-resonant background (NRB) contribution, and existing methods were commonly implemented to remove it. However, these methods were not able to completely remove the NRB and need additional preprocessing afterward. Therefore, deep learning via the long-short-term memory network was applied and outperformed these existing methods. Then, a denoising technique via deep learning was developed for reconstructing high-quality (HQ) multimodal images (MM) from low-quality (LQ) ones. Since the measurement of HQ MM images is time-consuming, which is impractical for clinical applications, we developed a network, namely incSRCNN, to directly predict HQ images using only LQ ones. This network shows better performance when compared with standard methods. Finally, we intended to improve the accuracy of the classification model in particular when LQ Raman data or Raman data with varying quality are obtained. Therefore, a novel method based on functional data analysis was implemented, which converts the Raman data into functions and then applies functional dimension reduction followed by a classification method. The results showed better performance for the functional approach in comparison with the classical method