UV-vis Spectroscopy

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Unsolved Problems in Spectroscopy - Part 6
Demystifying the Black Box: Making Machine Learning Models Explainable in Spectroscopy

September 8th 2025

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.

Unsolved Problems in Spectroscopy - Part 5
Error Bars in Chemometrics: What Do They Really Mean?

August 25th 2025

Algae microalgae macro. Biotechnology science. Generated with AI. | Image Credit: © Zaifa Art Mart - stock.adobe.com
New UV–Visible Spectroscopy Method Harnesses Machine Learning to Detect Contamination in Microalgae Cultures

August 21st 2025

Unsolved Problems in Spectroscopy, Part 4
Mastering Spectroscopy of Inhomogeneous Materials: Advanced Sampling Strategies to Solve the Heterogeneity Problem

August 19th 2025

Coronavirus Covid-19 macro simulation. | Image Credit: © oz - stock.adobe.com
Using UV-vis Spectroscopy for Fast, Affordable Diagnosis of Post-Covid Conditions

August 11th 2025

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