TY - JOUR

T1 - Comparison of the use of volume fractions with other measures of concentration for quantitative spectroscopic calibration using the classical least squares method

AU - Mark, Howard

AU - Rubinovitz, Ronald

AU - Heaps, David

AU - Gemperline, Paul

AU - Dahm, Donald

AU - Dahm, Kevin

PY - 2010/9

Y1 - 2010/9

N2 - Since the commercial development of modern near-infrared spectroscopy in the 1970s, analysts have almost invariably used units of weight percent as the measure of analyte concentration, due largely to the historical precedent from other analytical methods, including other spectroscopic techniques. The application of the CLS algorithm to a set of binary and ternary liquid mixtures reveals that the spectroscopic measurement sees the sample differently; that the measured absorbance spectrum is in fact sensitive to the volume fraction of the various components of the mixture. Because there is not a one-to-one relationship between volume fraction and other measures of analyte concentration, nor is the relationship linear, this has important implications for the application of both the CLS algorithm and the various other, more conventional, calibration algorithms that are commonly used.

AB - Since the commercial development of modern near-infrared spectroscopy in the 1970s, analysts have almost invariably used units of weight percent as the measure of analyte concentration, due largely to the historical precedent from other analytical methods, including other spectroscopic techniques. The application of the CLS algorithm to a set of binary and ternary liquid mixtures reveals that the spectroscopic measurement sees the sample differently; that the measured absorbance spectrum is in fact sensitive to the volume fraction of the various components of the mixture. Because there is not a one-to-one relationship between volume fraction and other measures of analyte concentration, nor is the relationship linear, this has important implications for the application of both the CLS algorithm and the various other, more conventional, calibration algorithms that are commonly used.

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U2 - 10.1366/000370210792434314

DO - 10.1366/000370210792434314

M3 - Article

C2 - 20828436

AN - SCOPUS:77957666245

SN - 0003-7028

VL - 64

SP - 995

EP - 1006

JO - Applied Spectroscopy

JF - Applied Spectroscopy

IS - 9

ER -