Direct orthogonal signal correction教程.pdfVIP

Chemometrics and Intelligent Laboratory Systems 56 Ž2001. 13–25 rlocaterchemometrics Direct orthogonal signal correction Johan A. Westerhuis a, ), Sijmen de Jong b , Age K. Smilde a a Process Analysis and Chemometrics, Department of Chemical Engineering, UniÕersity of Amsterdam, Nieuwe Achtergracht 166, 1018 WV Amsterdam, Netherlands b UnileÕer Research Vlaardingen, PO Box 114, 3130 AC Vlaardingen, Netherlands Received 4 July 2000; accepted 12 December 2000 Abstract In the present paper, the concept of orthogonal signal correction ŽOSC. as a spectral preprocessing method is discussed and a number of OSC algorithms that have appeared are compared from a theoretical viewpoint. Since all of these algo- rithms had some problems concerning the orthogonality towards Y, non-optimal amount of variance removed from X, or a non-attainable solution, a new direct OSC algorithm ŽDOSC. is introduced. DOSC was originally developed as a direct method solely based on least squares steps that had none of the problems mentioned above. The first practical results with the new method, however, were not encouraging due to the complete orthogonality constraint. If this orthogonality constraint is loos- ened, the method improves considerably and simplifies the calibration model for the prediction of Y. q 2001 Elsevier Sci- ence B.V. All rights reserved. Keywords: Orthogonal signal correction; Near-infrared spectroscopy; PLS; Spectral preprocessing 1. Introduction number of components are not desirable in terms of