Interval combination iterative optimization approach coupled with SIMPLS (ICIOA-SIMPLS) for quantitative analysis of surface-enhanced Raman scattering (SERS) spectra

Analytica Chimica Acta
Jiaji ZhuQuansheng Chen

Abstract

Quantitative analysis of surface-enhanced Raman scattering (SERS) spectra has been a critical step in trace level analysis. In this study, a novel variable selection method called interval combination iterative optimization approach coupled with SIMPLS (ICIOA-SIMPLS) was proposed for simultaneously predicting the volume ratios of various pesticides by quantitative analysis of the SERS spectra of the compounds. Four strategies, including interval selection, model population analysis (MPA), weighted bootstrap sampling (WBS) and soft shrinkage were combined in the current designed ICIOA-SIMPLS approach. Firstly, the SERS spectra were split into a series of equal-width spectral intervals. Secondly, WBS, as a random sampling method was applied based on the initial weights of spectral intervals to generate random combinations of spectral intervals, namely sub-datasets. On this basis, multivariate calibration sub-models were developed by applying SIMPLS followed by MPA to statistically analyze the outputs of sub-models and update the weights of spectral intervals. Finally, using an iterative optimization procedure the optimal spectral interval combination with the lowest root mean squares error of cross-validation (RMSECV) was searche...Continue Reading

Citations

Sep 28, 2020·Journal of the Science of Food and Agriculture·Guangxin RenZhengzhu Zhang
Apr 27, 2021·Analytica Chimica Acta·Lucas B AyresCarlos D Garcia

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