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Updated: Jan 14, 2026
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Sample Preparation for Metabolic Profiling using MALDI Mass Spectrometry Imaging
Published on: December 22, 2020
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Practical Guidance for Training Machine Learning Models in Metabolomics and Mass Spectrometry Research
Chen Zhao1,2, Tingting Zhao1,3, Qiming Shen3
1Department of Chemistry, Faculty of Science, University of British Columbia, Vancouver Campus, 2036 Main Mall, Vancouver, British Columbia V6T 1Z1, Canada.
Analytical Chemistry
|October 17, 2025
Abstract
None:
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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