This explainer video highlights how nuclear magnetic resonance (NMR) spectroscopy is being used to improve the evaluation of vegetable oil quality.

This tutorial provides an in-depth discussion of methods to make machine learning (ML) models interpretable in the context of spectroscopic data analysis. As atomic and molecular spectroscopy increasingly incorporates advanced ML techniques, the black-box nature of these models can limit their utility in scientific research and practical applications. We present explainable artificial intelligence (XAI) approaches such as SHAP, LIME, and saliency maps, demonstrating how they can help identify chemically meaningful spectral features. This tutorial also explores the trade-off between model complexity and interpretability.

In this episode of Analytically Speaking, explore the intersection of forensic science and cannabis research with Brent Wilson as he shares insights on analytical chemistry and standards.

To investigate its DNA-binding properties, a GST-ZNF191(243–368) fusion protein was used in fluorescence quenching studies with two DNA sequences (GGAGGGTGGTTA and GAAATAATGTTA).

Researchers have demonstrated a non-invasive method using milk and near-infrared spectroscopy combined with Aquaphotomics to accurately detect Paratuberculosis in dairy cattle. The technique offers faster, more sensitive diagnosis than traditional methods.

Researchers at the University of the Basque Country, along with Català Restauradors S.L. analyzed the emergence of soluble salts on mural paintings in the vault of the Valencia Cathedral, using Raman and micro-energy-dispersive X-ray fluorescence spectroscopy combined with ion chromatography.

Researchers have demonstrated that visible and near-infrared spectroscopy, combined with chemometric and aquaphotomic analysis, can accurately classify and quantify aflatoxin contamination in white and yellow maize, offering a faster, non-destructive alternative to traditional methods.

A recent study tested a new mitochondria-targeting fluorescent probe, known as Mito-CDM, to see if it can improve the monitoring of mitochondrial viscosity.

Researchers have developed a rapid, non-invasive screening method for esophageal squamous cell carcinoma (ESCC) using near-infrared spectroscopy and aquaphotomics. The approach analyzes plasma water patterns, achieving over 95% accuracy in distinguishing patients from healthy controls

A recent study demonstrated that combining hyperspectral imaging with multivariate curve resolution can non-invasively detect and monitor intestinal necrosis in acute mesenteric ischemia, offering a promising tool for earlier diagnosis and improved patient outcomes.

Metabolite identification is critical in drug development, with mass spectrometry (MS) as the primary tool, but limited in full structural elucidation. Infrared ion spectroscopy (IRIS) overcomes some of these limitations by combining MS sensitivity with IR-based structural fingerprints, enabling characterization without reference standards. Spectroscopy spoke to Giel Berden regarding applications in metabolite identification by determining the site of glucuronidation and phase I oxidation in selected drug molecules.

This Icons of Spectroscopy article profiles Lester W. Strock, whose innovative research in crystal chemistry and spectroscopy bridged fundamental science and applied geochemistry.

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.

Top articles published this week include a video highlighting some of the icons of spectroscopy and a news article about using machine learning to quantify uncertainty in spectroscopic analyses.