Pure Ion Chromatograms Combined with Advanced Machine Learning Methods Improve Accuracy of Discriminant Models in LC–MS-Based Untargeted Metabolomics

Pure Ion Chromatograms Combined with Advanced Machine Learning Methods Improve Accuracy of Discriminant Models in LC–MS-Based Untargeted Metabolomics

Untargeted metabolomics based on liquid chromatography coupled with mass spectrometry (LC–MS) can detect thousands of features in samples and produce highly complex datasets. The accurate extraction of meaningful features and the building of discriminant models are two crucial steps in the data anal...

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Bibliographic Details
Main Authors: Miao Tian, Zhonglong Lin, Xu Wang, Jing Yang, Wentao Zhao, Hongmei Lu, Zhimin Zhang, Yi Chen
Format: Article
Language:English
Published: MDPI AG 2021-05-01
Series:Molecules
Subjects:
Pure Ion Chromatogram
UMAP
XGBoost
KPIC2
LC–MS
Online Access:https://www.mdpi.com/1420-3049/26/9/2715

Internet

https://www.mdpi.com/1420-3049/26/9/2715

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