Interpretive Spectroscopy for Near Infrared

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Abstract
Qualitative and quantitative near infrared spectroscopic (NIRS) methods require the application of multivariate calibration algorithms to model NIR spectral response to chemical or physical properties of a calibration sample set. The identification of unique wavelength regions where changes in the response of the near infrared spectrometer are proportional to changes in the concentration of chemical components, or in the physical characteristics of samples under analysis is referred to as practical interpretive spectroscopy. Recent refinements of the NIR measurement technique include the emergence of chemometrics as a bona fide scientific discipline, and the diminishing distinction between near infrared, and infrared as measurement techniques. Rather the techniques are complementary, with each spectral region providing unique advantages for the analyst. This paper describes the use of classic infrared interpretive tools combined with chemometric tools for use in near infrared interpretive spectroscopy for traditional functional group frequencies. Particular attention is given to the appearance of methyl, methylene, methoxy, carbonyl, and aromatic C-H groups; hydroxy 0-H; and N-H from amides, amines, and amine salts.

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