Analysis of elements in wine using near infrared spectroscopy and partial least squares regression

D Cozzolino, MJ Kwiatkowski, RG Dambergs… - Talanta, 2008 - Elsevier
D Cozzolino, MJ Kwiatkowski, RG Dambergs, WU Cynkar, LJ Janik, G Skouroumounis…
Talanta, 2008Elsevier
The use of visible (VIS) and near infrared spectroscopy (NIRS) to measure the concentration
of elements in Australian wines was investigated. Both white (n= 32) and red (n= 94) wine
samples representing a wide range of varieties and regions were analysed by inductively
coupled plasma mass spectrometry (ICP-MS) for the concentrations of calcium (Ca),
potassium (K), magnesium (Mg), phosphorus (P), sodium (Na), sulphur (S), iron (Fe), boron
(B) and manganese (Mn). Samples were scanned in transmittance mode (1mm path length) …
The use of visible (VIS) and near infrared spectroscopy (NIRS) to measure the concentration of elements in Australian wines was investigated. Both white (n=32) and red (n=94) wine samples representing a wide range of varieties and regions were analysed by inductively coupled plasma mass spectrometry (ICP-MS) for the concentrations of calcium (Ca), potassium (K), magnesium (Mg), phosphorus (P), sodium (Na), sulphur (S), iron (Fe), boron (B) and manganese (Mn). Samples were scanned in transmittance mode (1mm path length) in a monochromator instrument (400–2500nm). The spectra were pre-treated by second derivative and standard normal variate (SNV) prior to developing calibration models using partial least squares (PLS) regression method with cross-validation. The highest coefficients of determination in cross-validation (Rval2) and the lowest errors of cross-validation (SECV) were obtained for Ca (0.90 and 9.80mgL−1), Fe (0.86 and 0.65mgL−1) and for K (0.89 and 147.6mgL−1). Intermediate Rval2 (<0.80) and SECV were obtained for the other minerals analysed. The results showed that some macro- and microelements present in wine might be measured by VIS–NIRS spectroscopy.
Elsevier
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