Parametric-scaling optimization of pretreatment methods for the determination of trace/quasi-trace elements based on near infrared spectroscopy.

This work proposes a parametric-scaling strategy to optimize the pretreatments of near infrared (NIR) spectroscopic data, so as to cope with the difficulty of NIR technology in detecting trace or quasi-trace elements. This novel strategy helps enhancing the signal to noise ratio and contributes to extracting features from the raw spectrum, so that the information corresponding to the trace elements could be detected much easier. However, due to the complexity of NIR data, it is difficult to comprehensively evaluate and compare the performance of different pretreatment methods, especially when multiple target components are determined simultaneously. For this reason, we create some comprehensive model indicators to define the goodness of pretreatments in simultaneous multiple detection of trace elements. In this paper two near infrared data sets have been investigated, one is used to determinate the key indices in the primary screening of thalassemia and the other one is used to detect the heavy metal pollutants in farmland soil. Results show that the proposed parametric-scaling optimization strategy can improve the effect of pretreatments in the determination of trace/quasi-trace elements, and the model performance with the optimized pretreated data is significantly superior to that with the raw data. The optimized Savitzky-Golay smoother (SGS) keeps its merits in the real data examples. Especially, the newly emerged methods optical path length estimation and correction (OPLEC) and Whittaker smoother (WTK), as well as their parametric-scaling modified methods, show their advantages in the comparison with other pretreatments. According to the results of our experiments, they have shown promising potential in the NIR rapid analysis of trace/quasi-trace elements in the field of biomedical science and agricultural science. This is expected to be tested for other analytes with larger variation.

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