Automated Hyperspectral 2D/3D Raman Analysis Using the Learner-Predictor Strategy: Machine Learning-Based Inline Raman Data Analytics

Ankur Baliyan

doi:10.1021/acs.analchem.1c01966

2021-12-21

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DOI：10.1021/acs.analchem.1c01966

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Synchronously detecting multiple Raman spectral signatures in two-dimensional/three-dimensional (2D/3D) hyperspectral Raman analysis is a daunting challenge. The underlying reasons notwithstanding the enormous volume of the data and also the complexities involved in the end-to-end Raman analytics pipeline: baseline removal, cosmic noise elimination, and extraction of trusted spectral signatures and abundance maps. Elimination of cosmic noise is the bottleneck in the entire Raman analytics pipeline. Unless this issue is addressed, the realization of autonomous Raman analytics is impractical. Here, we present a learner-predictor strategy-based automated hyperspectral Raman analysis framework to rapidly fingerprint the molecular variations in the hyperspectral 2D/3D Raman dataset. We introduce the spectrum angle mapper (SAM) technique to eradicate the cosmic noise from the hyperspectral Raman dataset. The learner-predictor strategy eludes the necessity of human inference, and analytics can be done in autonomous mode. The learner owns the ability to learn; it automatically eliminates the baseline and cosmic noise from the Raman dataset, extracts the predominant spectral signatures, and renders the respective abundance maps. In a nutshell, the learner precisely learned the spectral features space during the hyperspectral Raman analysis. Afterward, the learned spectral features space was translated into a neural network (LNN) model. In the predictor, machine-learned intelligence (LNN) is utilized to predict the alternate batch specimen's abundance maps in real time. The qualitative/quantitative evaluation of abundance maps implicitly lays the foundation for monitoring the offline/inline industrial qualitative/quantitative quality control (QA/QC) process. The present strategy is best suited for 2D/3D/four-dimensional (4D) hyperspectral Raman spectroscopic techniques. The proposed ML framework is intuitive because it obviates human intelligence, sophisticated computational hardware, and solely a personal computer is enough for the end-to-end pipeline.

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