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George Shields is a professor of chemistry at Furman University and the founder and director of the Molecular Education and Research Consortium in Undergraduate Computational ChemistRY (MERCURY). | Photo Credit: George Shields.

In Part 2 of this “Inside the Laboratory,” feature on George Shields, a professor of chemistry at Furman University and the founder and director of the Molecular Education and Research Consortium in Undergraduate Computational ChemistRY (MERCURY), Consortium, we discuss his research into computational approaches to improve our understanding of molecular behavior in both biochemistry and atmospheric chemistry and his work applying replica exchange molecular dynamics (REMD) for breast cancer drug design.

Earle K. Plyler (c. 1962)

This Icons of Spectroscopy Series article features Infrared pioneer Earle Keith Plyler (1897–1976), who transformed molecular spectroscopy—building precision techniques, reference data, and instruments that set enduring methods and standards at the National Bureau of Standards (NBS, now NIST). As a teacher and mentor, he established a generation of leaders in molecular spectroscopy.

Unsolved Problems in Spectroscopy - Part 5

This tutorial contrasts classical analytical error propagation with modern Bayesian and resampling approaches, including bootstrapping and jackknifing. Uncertainty estimation in multivariate calibration remains an unsolved problem in spectroscopy, as traditional, Bayesian, and resampling approaches yield differing error bars for chemometric models like PLS and PCR, highlighting the need for deeper theoretical and practical solutions.

Rear view of senior farmer standing in soybean field examining crop at sunset. | Image Credit: © Zoran Zeremski - stock.adobe.com

A new review article highlights how Explainable Artificial Intelligence (XAI) can enhance transparency, trust, and innovation in agricultural spectroscopy, paving the way for smarter and more sustainable food quality assessment.