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

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 (1 mm path length) in a monochromator instrument (400–2500 nm). 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 ( R val 2 ) and the lowest errors of cross-validation (SECV) were obtained for Ca (0.90 and 9.80 mg L −1), Fe (0.86 and 0.65 mg L −1) and for K (0.89 and 147.6 mg L −1). Intermediate R val 2 (