Particle size, scatter, and multi-collinearity are long-standing problems encountered in diffuse reflectance spectrometry. Multiplicative combinations of these effects are the major factor inhibiting the interpretation of near-infrared diffuse reflectance spectra. Sample particle size accounts for the majority of the variance, while variance due to chemical composition is small. Procedures are presented whereby physical and chemical variance can be separated. Mathematical transformations—standard normal variate (SNV) and de-trending (DT)—applicable to individual NIR diffuse reflectance spectra are presented. The standard normal variate approach effectively removes the multiplicative interferences of scatter and particle size. De-trending accounts for the variation in baseline shift and curvilinearity, generally found in the reflectance spectra of powdered or densely packed samples, with the use of a second-degree polynomial regression. NIR diffuse reflectance spectra transposed by these methods are free from multi-collinearity and are not confused by the complexity of shape encountered with the use of derivative spectroscopy.
We demonstrate that set-dependent multiplicative scatter correction and set-independent standard normal variate transformations of NIR spectra are linearly related as theoretically expected. It is shown that the mean and standard deviation of the set-mean-spectrum together with the correlation coefficient between each individual spectrum and set-mean-spectrum are required to link these two transformations. It is through these three quantities, that set-dependency is incorporated into spectra derived by application of multiplicative scatter correction. MSC and SNV are two alternative approaches to reduce particle size effects and they are interconvertible.
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