Extended Multiplicative Signal Correction Based Model Transfer for Raman Spectroscopy in Biological Applications

Analytical Chemistry
Shuxia GuoThomas Bocklitz

Abstract

The chemometric analysis of Raman spectra of biological materials is hampered by spectral variations due to the instrumental setup that overlay the subtle biological changes of interest. Thus, an established statistical model may fail when applied to Raman spectra of samples acquired with a different device. Therefore, model transfer strategies are essential. Herein we report a model transfer approach based on extended multiplicative signal correction (EMSC). As opposed to existing model transfer methods, the EMSC based approach does not require group information on the secondary data sets, thus no extra measurements are required. The proposed model-transfer approach is a preprocessing procedure and can be combined with any method for regression and classification. The performance of EMSC as a model transfer method was demonstrated with a data set of Raman spectra of three Bacillus bacteria spore species ( B. mycoides, B. subtilis, and B. thuringiensis), which were acquired on four Raman spectrometers. A three-group classification by partial least-squares discriminant analysis (PLS-DA) with leave-one-device-out external cross-validation (LODCV) was performed. The mean sensitivities of the prediction on the independent device we...Continue Reading

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Citations

Apr 17, 2020·Frontiers in Plant Science·Adriana Kenđel, Boris Zimmermann
Jul 21, 2020·Current Opinion in Biotechnology·Dongqi WangApril Z Gu
Jul 3, 2021·International Journal of Molecular Sciences·Simona DzurendováBoris Zimmermann
Dec 19, 2021·Analytical Chemistry·Dana Cialla-MayJürgen Popp

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