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Unsolved Problems in Spectroscopy - Part 1

This tutorial examines the modeling of diffuse reflectance (DR) in complex particulate samples, such as powders and granular solids. Traditional theoretical frameworks like empirical absorbance, Kubelka-Munk, radiative transfer theory (RTT), and the Hapke model are presented in standard and matrix notation where applicable. Their advantages and limitations are highlighted, particularly for heterogeneous particle size distributions and real-world variations in the optical properties of particulate samples. Hybrid and emerging computational strategies, including Monte Carlo methods, full-wave numerical solvers, and machine learning (ML) models, are evaluated for their potential to produce more generalizable prediction models.

Thomas Mayerhöfer and Jürgen Popp

In this tutorial, Thomas G. Mayerhöfer and Jürgen Popp introduce complex-valued chemometrics as a more physically grounded alternative to traditional intensity-based spectroscopy measurement methods. By incorporating both the real and imaginary parts of the complex refractive index of a sample, this approach preserves phase information and improves linearity with sample analyte concentration. The result is more robust and interpretable multivariate models, especially in systems affected by nonlinear effects or strong solvent and analyte interactions.

Bruce R. Kowalski

In this Icons of Spectroscopy article, Executive Editor Jerome Workman Jr. delves into the life and impact of Bruce Kowalski, an analytical chemist whose major contributions to chemometrics helped establish the field of applying advanced quantitative and qualitative mathematics to extract meaningful chemical information from complex datasets. Kowalski’s visionary approach to chemical data analysis, education, and software development has transformed the landscape of modern analytical chemistry for academia and industry.