Multivariate Curve Resolution Methods in Imaging Spectroscopy:  Influence of Extraction Methods and Instrumental Perturbations

• Published in: Journal of Chemical Information and Computer Sciences Vol. 43; no. 6; pp. 2057 - 2067
• Main Authors: Duponchel, L, Elmi-Rayaleh, W, Ruckebusch, C, Huvenne, J. P
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 01.11.2003
• ISSN: 0095-2338; 1549-960X
• DOI: 10.1021/ci034097v

Imaging spectroscopy is becoming a key field of analytical chemistry. In the face of more and more complex samples, we actually need accurate microscopic insight. Nowadays, the methods used to produce concentration maps of the pure compounds from spectral data sets are based on the classical univariate approach although multivariate approaches are sometimes investigated. But in any case, the analytical quality of the chemical images thus provided cannot be discussed since no reference methods are at our disposal. Thus the proposed research focuses on the application of multivariate methods such as Orthogonal Projection Approach (OPA), SIMPLE-to-use Self-modeling Mixture Analysis (SIMPLISMA), Multivariate Curve Resolution − Alterning Least Squares (MCR-ALS), and Positive Matrix Factorization (PMF) for imaging spectroscopy. A systematic and quantitative characterization of the accuracy of spectra and images extraction is investigated on mid-infrared spectral data sets. Of special interest is the influence of instrumental perturbations such as noise and spectral shift on the extraction ability to access the algorithm's robustness.