Raman Spectra Classification of Pharmaceutical Compounds: A Benchmark of Machine Learning Models with SHAP-Based Explainability

Raman Spectra Classification of Pharmaceutical Compounds: A Benchmark of Machine Learning Models with SHAP-Based Explainability

Raman spectroscopy has become an indispensable analytical technique in pharmaceutical research, offering non-invasive, rapid, and chemically specific insights into pharmaceutical compounds. In this study, we present a comprehensive benchmark of machine learning models for classifying 32 pharmaceutic...

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Bibliographic Details
Main Authors: Dimitris Kalatzis, Alkmini Nega, Yiannis Kiouvrekis
Format: Article
Language:English
Published: MDPI AG 2025-07-01
Series:Eng
Subjects:
Raman spectroscopy
explainable artificial intelligence
pharmaceutical analysis
Active Pharmaceutical Ingredients (APIs)
machine learning
SHAP values
Online Access:https://www.mdpi.com/2673-4117/6/7/145
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