Catherine Krier

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.

Feature Scoring by Mutual Information for Classification of Mass Spectra

Selecting relevant features in mass spectra analysis is important both for classification and search for causality. In this paper, it is shown how using mutual information can help answering to both objectives, in a model-free nonlinear way. A combination of ranking and forward selection makes it possible to select several feature groups that may lead to similar classification performances, but that may lead to different results when evaluated from an interpretability perspective.