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Unsolved Problems in Spectroscopy - Part 1

Inter-instrument variability is a major obstacle in multivariate spectroscopic analysis, affecting the reliability and portability of calibration models. This tutorial addresses the theoretical and practical challenges of model transfer across instruments. It covers spectral variability sources—such as wavelength shifts, resolution differences, and line shape variations—and presents key standardization techniques including direct standardization (DS), piecewise direct standardization (PDS), and external parameter orthogonalization (EPO). We discuss the underlying mathematics of these approaches using matrix notation and highlight limitations that must be considered for reliable universal calibration.

Mini-Tutorial: Raman fingerprinting and machine learning classification of pesticides © marritch -chronicles-stock.adobe.com

Using a custom-built 785 nm Raman instrument, a recent study identified 14 pesticides and employed multivariate and machine learning techniques—particularly Random Forests (RF)—to automate classification. Readers will learn practical steps in spectral acquisition, spectral comparison across wavelengths, data preprocessing, and implementing machine learning models for real-world chemical monitoring (1).

Scientists Use Water and Light to Uncover Honey Adulteration ©  KWY-chronicles-stock.adobe.com

In a 2025 study, Indian researchers demonstrated that combining near-infrared (NIR) spectroscopy with aquaphotomics enables rapid, non-destructive detection of adulterants in honey by analyzing changes in water’s spectral behavior. Using chemometric models, they accurately identified and quantified six common adulterants, offering a powerful tool for food authenticity and quality control.