A data-driven functional projection approach for the selection of feature ranges in spectra with ICA or cluster analysis

Prediction problems from spectra are largely encountered in chemometry. In addition to accurate predictions, it is often needed to extract information about which wavelengths in the spectra contribute in an effective way to the quality of the prediction. This implies to select wavelengths (or wavelength intervals), a problem associated to variable selection. In this paper, it is shown how this problem may be tackled in the specific case of smooth (for example infrared) spectra. The functional character of the spectra (their smoothness) is taken into account through a functional variable projection procedure. Contrarily to standard approaches, the projection is performed on a basis that is driven by the spectra themselves, in order to best fit their characteristics. The methodology is illustrated by two examples of functional projection, using Independent Component Analysis and functional variable clustering, respectively. The performances on two standard infrared spectra benchmarks are illustrated.Comment: A paraitr

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

Classification methods for Hilbert data based on surrogate density

An unsupervised and a supervised classification approaches for Hilbert random curves are studied. Both rest on the use of a surrogate of the probability density which is defined, in a distribution-free mixture context, from an asymptotic factorization of the small-ball probability. That surrogate density is estimated by a kernel approach from the principal components of the data. The focus is on the illustration of the classification algorithms and the computational implications, with particular attention to the tuning of the parameters involved. Some asymptotic results are sketched. Applications on simulated and real datasets show how the proposed methods work.Comment: 33 pages, 11 figures, 6 table

Combining Quadratic Penalization and Variable Selection via Forward Boosting

Quadratic penalties can be used to incorporate external knowledge about the association structure among regressors. Unfortunately, they do not enforce single estimated regression coefficients to equal zero. In this paper we propose a new approach to combine quadratic penalization and variable selection within the framework of generalized linear models. The new method is called Forward Boosting and is related to componentwise boosting techniques. We demonstrate in simulation studies and a real-world data example that the new approach competes well with existing alternatives especially when the focus is on interpretable structuring of predictors

Support vector machine for functional data classification

In many applications, input data are sampled functions taking their values in infinite dimensional spaces rather than standard vectors. This fact has complex consequences on data analysis algorithms that motivate modifications of them. In fact most of the traditional data analysis tools for regression, classification and clustering have been adapted to functional inputs under the general name of functional Data Analysis (FDA). In this paper, we investigate the use of Support Vector Machines (SVMs) for functional data analysis and we focus on the problem of curves discrimination. SVMs are large margin classifier tools based on implicit non linear mappings of the considered data into high dimensional spaces thanks to kernels. We show how to define simple kernels that take into account the unctional nature of the data and lead to consistent classification. Experiments conducted on real world data emphasize the benefit of taking into account some functional aspects of the problems.Comment: 13 page

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

Representing functional data in reproducing Kernel Hilbert Spaces with applications to clustering and classification

Functional data are difficult to manage for many traditional statistical techniques given their very high (or intrinsically infinite) dimensionality. The reason is that functional data are essentially functions and most algorithms are designed to work with (low) finite-dimensional vectors. Within this context we propose techniques to obtain finitedimensional representations of functional data. The key idea is to consider each functional curve as a point in a general function space and then project these points onto a Reproducing Kernel Hilbert Space with the aid of Regularization theory. In this work we describe the projection method, analyze its theoretical properties and propose a model selection procedure to select appropriate Reproducing Kernel Hilbert spaces to project the functional data.Functional data, Reproducing, Kernel Hilbert Spaces, Regularization theory

Generalized Partial Least Squares Approach for Nominal Multinomial Logit Regression Models with a Functional Covariate

Functional Data Analysis (FDA) has attracted substantial attention for the last two decades. Within FDA, classifying curves into two or more categories is consistently of interest to scientists, but multi-class prediction within FDA is challenged in that most classification tools have been limited to binary response applications. The functional logistic regression (FLR) model was developed to forecast a binary response variable in the functional case. In this study, a functional nominal multinomial logit regression (F-NM-LR) model was developed that shifts the FLR model into a multiple logit model. However, the model generates inaccurate parameter function estimates due to multicollinearity in the design matrix. A generalized partial least squares (GPLS) approach with cubic B-spline basis expansions was developed to address the multicollinearity and high dimensionality problems that preclude accurate estimates and curve discrimination with the F-NM-LR model. The GPLS method extends partial least squares (PLS) and improves upon current methodology by introducing a component selection criterion that reconstructs the parameter function with fewer predictors. The GPLS regression estimates are derived via Iteratively ReWeighted Partial Least Squares (IRWPLS), defining a set of uncorrelated latent variables to use as predictors for the F-GPLS-NM-LR model. This methodology was compared to the classic alternative estimation method of principal component regression (PCR) in a simulation study. The performance of the proposed methodology was tested via simulations and applications on a spectrometric dataset. The results indicate that the GPLS method performs well in multi-class prediction with respect to the F-NM-LR model. The main difference between the two approaches was that PCR usually requires more components than GPLS to achieve similar accuracy of parameter function estimates of the F-GPLS-NM-LR model. The results of this research imply that the GPLS method is preferable to the F-NM-LR model, and it is a useful contribution to FDA techniques. This method may be particularly appropriate for practical situations where accurate prediction of a response variable with fewer components is a priority