Comparison of sensitivity to artificial spectral errors and multivariate LOD in NIR spectroscopy – Determining the performance of miniaturizations on melamine in milk powder

Publication date: 1 May 2017
Source:Talanta, Volume 166
Author(s): Raphael Henn, Christian G. Kirchler, Maria-Elisabeth Grossgut, Christian W. Huck
This study compared three commercially available spectrometers – whereas two of them were miniaturized – in terms of prediction ability of melamine in milk powder (infant formula). Therefore all spectra were split into calibration- and validation-set using Kennard Stone and Duplex algorithm in comparison. For each instrument the three best performing PLSR models were constructed using SNV and Savitzky Golay derivatives. The best RMSEP values were 0.28g/100g, 0.33g/100g and 0.27g/100g for the NIRFlex N-500, the microPHAZIR and the microNIR2200 respectively. Furthermore the multivariate LOD interval [LODmin, LODmax] was calculated for all the PLSR models unveiling significant differences among the spectrometers showing values of 0.20g/100g – 0.27g/100g, 0.28g/100g – 0.54g/100g and 0.44g/100g – 1.01g/100g for the NIRFlex N-500, the microPHAZIR and the microNIR2200 respectively. To assess the robustness of all models, artificial introduction of white noise, baseline shift, multiplicative effect, spectral shrink and stretch, stray light and spectral shift were applied. Monitoring the RMSEP as function of the perturbation gave indication of robustness of the models and helped to compare the performances of the spectrometers.Not taking the additional information from the LOD calculations into account one could falsely assume that all the spectrometers perform equally well which is not the case when the multivariate evaluation and robustness data were considered.

Graphical abstract

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