Cui, Chenhao; (2018) Nonlinear multiple regression methods for spectroscopic analysis: application to NIR calibration. Doctoral thesis (Ph.D), UCL (University College London).

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Abstract

Chemometrics has been applied to analyse near-infrared (NIR) spectra for decades. Linear regression methods such as partial least squares (PLS) regression and principal component regression (PCR) are simple and widely used solutions for spectroscopic calibration. My dissertation connects spectroscopic calibration with nonlinear machine learning techniques. It explores the feasibility of applying nonlinear methods for NIR calibration. Investigated nonlinear regression methods include least squares support vec- tor machine (LS-SVM), Gaussian process regression (GPR), Bayesian hierarchical mixture of linear regressions (HMLR) and convolutional neural networks (CNN). Our study focuses on the discussion of various design choices, interpretation of nonlinear models and providing novel recommendations and insights for the con- struction nonlinear regression models for NIR data. Performances of investigated nonlinear methods were benchmarked against traditional methods on multiple real-world NIR datasets. The datasets have differ- ent sizes (varying from 400 samples to 7000 samples) and are from various sources. Hypothesis tests on separate, independent test sets indicated that nonlinear methods give significant improvements in most practical NIR calibrations.

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