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Optica Publishing Group
  • Applied Spectroscopy
  • Vol. 70,
  • Issue 6,
  • pp. 1044-1054
  • (2016)

Reversible Gap Derivatives and Their Integration

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Abstract

Higher-order gap derivatives are sometimes avoided as a preprocessing method for multivariate calibration despite their numerous advantages. One reason that they are avoided is the difficulty in interpreting the complex processed spectra and the regression vectors that arise from common calibration procedures like principal components regression or partial least squares regression. In this report we offer a method of calculating gap derivatives of any order with the aim of retrieving zero-order spectral information via numerical integration. This method is also extended to the integration of the accompanying regression vectors to aid in the interpretation of multivariate calibration models.

© 2016 The Author(s)

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Supplementary Material (1)

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Supplement 1       Supplemental file.

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