Raman Spectroscopy

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Unsolved Problems in Spectroscopy - Part 8
Beyond Linearity: Identifying and Managing Nonlinear Effects in Spectroscopic Data

September 24th 2025

This tutorial explores the challenges posed by nonlinearities in spectroscopic calibration models, including physical origins, detection strategies, and correction approaches. Linear regression methods such as partial least squares (PLS) dominate chemometrics, but real-world data often violate linear assumptions due to Beer–Lambert law deviations, scattering, and instrumental artifacts. We examine extensions beyond linearity, including polynomial regression, kernel partial least squares (K-PLS), Gaussian process regression (GPR), and artificial neural networks (ANNs). Equations are provided in full matrix notation for clarity. Practical applications across near-infrared (NIR), mid-infrared (MIR), Raman, and atomic spectroscopies are discussed, and future research directions are outlined with emphasis on hybrid models that integrate physical and statistical knowledge.

Medical kidney anatomy illustration urinary system health - nephrology renal medicine anatomical diagram healthcare kidney disease urology medical education treatment diagnosis. | Image Credit: © Anjali - stock.adobe.com
How Portable Raman Spectroscopy Systems Can Lead to Affordable Kidney Disease Diagnostics

September 24th 2025

Fingerstick bead of blood for traditional invasive glucose testing © ddukang-chronicles-stock.adobe.com
Noninvasive Glucose Monitoring Using Spectroscopic Methods

September 23rd 2025

Unsolved Problems in Spectroscopy - Part 7
Data Fusion in Action: Integrating Different Vibrational and Atomic Spectroscopy Data

September 16th 2025

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