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ASTM clustering for improving coal analysis by near-infrared spectroscopy

AuthorsAndrés Gimeno, José Manuel ; Bona, M.T.
KeywordsNear-infrared spectroscopy (NIR)
Coal analysis
Pre-treatment effects
Soft Independent Modelling of Class Analogy (SIMCA)
Linear Discriminant Analysis (LDA)
Issue Date3-Jul-2006
PublisherElsevier BV
CitationTalanta - the International Journal of Pure and Applied Analyt Chemistry 70/4): 711-719 (2006)
AbstractMultivariate analysis techniques have been applied to near-infrared (NIR) spectra coals to investigate the relationship between nine coal properties (moisture (%), ash (%), volatile matter (%), fixed carbon (%), heating value (kcal/kg), carbon (%), hydrogen (%), nitrogen (%) and sulphur (%)) and the corresponding predictor variables. In this work, a whole set of coal samples was grouped into six more homogeneous clusters following the ASTM reference method for classification prior to the application of calibration methods to each coal set. The results obtained showed a considerable improvement of the error determination compared with the calibration for the whole sample set. For some groups, the established calibrations approached the quality required by the ASTM/ISO norms for laboratory analysis. To predict property values for a new coal sample it is necessary the assignation of that sample to its respective group. Thus, the discrimination and classification ability of coal samples by Diffuse Reflectance Infrared Fourier Transform Spectroscopy (DRIFTS) in the NIR range was also studied by applying Soft Independent Modelling of Class Analogy (SIMCA) and Linear Discriminant Analysis (LDA) techniques. Modelling of the groups by SIMCA led to overlapping models that cannot discriminate for unique classification. On the other hand, the application of Linear Discriminant Analysis improved the classification of the samples but not enough to be satisfactory for every group considered.
Publisher version (URL)http://doi.org/10.1016/j.talanta.2006.05.034
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