A sparse semi-blind source identification method and its application to Raman spectroscopy for explosives detection

Rapid and reliable detection and identification of unknown chemical substances are critical to homeland security. It is challenging to identify chemical components from a wide range of explosives. There are two key steps involved. One is a non-destructive and informative spectroscopic technique for data acquisition. The other is an associated library of reference features along with a computational method for feature matching and meaningful detection within or beyond the library. In this paper, we develop a new iterative method to identify unknown substances from mixture samples of Raman spectroscopy. In the first step, a constrained least squares method decomposes the data into a sum of linear combination of the known components and a non-negative residual. In the second step, a sparse and convex blind source separation method extracts components geometrically from the residuals. Verification based on the library templates or expert knowledge helps to confirm these components. If necessary, the confirmed meaningful components are fed back into step one to refine the residual and then step two extracts possibly more hidden components. The two steps may be iterated until no more components can be identified. We illustrate the proposed method in processing a set of the so called swept wavelength optical resonant Raman spectroscopy experimental data by a satisfactory blind extraction of a priori unknown chemical explosives from mixture samples. We also test the method on nuclear magnetic resonance (NMR) spectra for chemical compounds identification. © 2013 Published by Elsevier B.V

Compressive Sensing for Spectroscopy and Polarimetry

We demonstrate through numerical simulations with real data the feasibility of using compressive sensing techniques for the acquisition of spectro-polarimetric data. This allows us to combine the measurement and the compression process into one consistent framework. Signals are recovered thanks to a sparse reconstruction scheme from projections of the signal of interest onto appropriately chosen vectors, typically noise-like vectors. The compressibility properties of spectral lines are analyzed in detail. The results shown in this paper demonstrate that, thanks to the compressibility properties of spectral lines, it is feasible to reconstruct the signals using only a small fraction of the information that is measured nowadays. We investigate in depth the quality of the reconstruction as a function of the amount of data measured and the influence of noise. This change of paradigm also allows us to define new instrumental strategies and to propose modifications to existing instruments in order to take advantage of compressive sensing techniques.Comment: 11 pages, 9 figures, accepted for publication in A&

Bayesian separation of spectral sources under non-negativity and full additivity constraints

This paper addresses the problem of separating spectral sources which are linearly mixed with unknown proportions. The main difficulty of the problem is to ensure the full additivity (sum-to-one) of the mixing coefficients and non-negativity of sources and mixing coefficients. A Bayesian estimation approach based on Gamma priors was recently proposed to handle the non-negativity constraints in a linear mixture model. However, incorporating the full additivity constraint requires further developments. This paper studies a new hierarchical Bayesian model appropriate to the non-negativity and sum-to-one constraints associated to the regressors and regression coefficients of linear mixtures. The estimation of the unknown parameters of this model is performed using samples generated using an appropriate Gibbs sampler. The performance of the proposed algorithm is evaluated through simulation results conducted on synthetic mixture models. The proposed approach is also applied to the processing of multicomponent chemical mixtures resulting from Raman spectroscopy.Comment: v4: minor grammatical changes; Signal Processing, 200

Signal detection for spectroscopy and polarimetry

The analysis of high spectral resolution spectroscopic and spectropolarimetric observations constitute a very powerful way of inferring the dynamical, thermodynamical, and magnetic properties of distant objects. However, these techniques are photon-starving, making it difficult to use them for all purposes. One of the problems commonly found is just detecting the presence of a signal that is buried on the noise at the wavelength of some interesting spectral feature. This is specially relevant for spectropolarimetric observations because typically, only a small fraction of the received light is polarized. We present in this note a Bayesian technique for the detection of spectropolarimetric signals. The technique is based on the application of the non-parametric relevance vector machine to the observations, which allows us to compute the evidence for the presence of the signal and compute the more probable signal. The method would be suited for analyzing data from experimental instruments onboard space missions and rockets aiming at detecting spectropolarimetric signals in unexplored regions of the spectrum such as the Chromospheric Lyman-Alpha Spectro-Polarimeter (CLASP) sounding rocket experiment.Comment: 10 pages, 5 figures, accepted for publication in A&

Estimating Spectroscopic Redshifts by Using k Nearest Neighbors Regression I. Description of Method and Analysis

Context: In astronomy, new approaches to process and analyze the exponentially increasing amount of data are inevitable. While classical approaches (e.g. template fitting) are fine for objects of well-known classes, alternative techniques have to be developed to determine those that do not fit. Therefore a classification scheme should be based on individual properties instead of fitting to a global model and therefore loose valuable information. An important issue when dealing with large data sets is the outlier detection which at the moment is often treated problem-orientated. Aims: In this paper we present a method to statistically estimate the redshift z based on a similarity approach. This allows us to determine redshifts in spectra in emission as well as in absorption without using any predefined model. Additionally we show how an estimate of the redshift based on single features is possible. As a consequence we are e.g. able to filter objects which show multiple redshift components. We propose to apply this general method to all similar problems in order to identify objects where traditional approaches fail. Methods: The redshift estimation is performed by comparing predefined regions in the spectra and applying a k nearest neighbor regression model for every predefined emission and absorption region, individually. Results: We estimated a redshift for more than 50% of the analyzed 16,000 spectra of our reference and test sample. The redshift estimate yields a precision for every individually tested feature that is comparable with the overall precision of the redshifts of SDSS. In 14 spectra we find a significant shift between emission and absorption or emission and emission lines. The results show already the immense power of this simple machine learning approach for investigating huge databases such as the SDSS.Comment: accepted for publication in A&

Sparsity and adaptivity for the blind separation of partially correlated sources

Blind source separation (BSS) is a very popular technique to analyze multichannel data. In this context, the data are modeled as the linear combination of sources to be retrieved. For that purpose, standard BSS methods all rely on some discrimination principle, whether it is statistical independence or morphological diversity, to distinguish between the sources. However, dealing with real-world data reveals that such assumptions are rarely valid in practice: the signals of interest are more likely partially correlated, which generally hampers the performances of standard BSS methods. In this article, we introduce a novel sparsity-enforcing BSS method coined Adaptive Morphological Component Analysis (AMCA), which is designed to retrieve sparse and partially correlated sources. More precisely, it makes profit of an adaptive re-weighting scheme to favor/penalize samples based on their level of correlation. Extensive numerical experiments have been carried out which show that the proposed method is robust to the partial correlation of sources while standard BSS techniques fail. The AMCA algorithm is evaluated in the field of astrophysics for the separation of physical components from microwave data.Comment: submitted to IEEE Transactions on signal processin