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◆ Analytical Chemistry2025-10-17· Machine learning

Practical Guidance for Training Machine Learning Models in Metabolomics and Mass Spectrometry Research

Zhao Chen, Tingting Zhao, Qiming Shen, Zhifeng Tang, Xiaoxiao Li, Tao Huan

原始摘要(英文原文)· Original abstract
This tutorial offers a step-by-step guide for analytical chemists to train machine learning models for MS-based metabolomics. It covers data preparation, feature engineering, model selection, evaluation, and interpretation, along with real-world examples, common pitfalls, and a complete practice dataset with code available.
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