1. Automatic data analysis workflow for ultra-high performance liquid chromatography-high resolution mass spectrometry-based metabolomics.
- Author
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Yu YJ, Zheng QX, Zhang YM, Zhang Q, Zhang YY, Liu PP, Lu P, Fan MJ, Chen QS, Bai CC, Fu HY, and She Y
- Subjects
- Algorithms, Cluster Analysis, Metabolomics instrumentation, Workflow, Chromatography, High Pressure Liquid, Data Analysis, Mass Spectrometry, Metabolomics methods
- Abstract
Data analysis for ultra-performance liquid chromatography high-resolution mass spectrometry-based metabolomics is a challenging task. The present work provides an automatic data analysis workflow (AntDAS2) by developing three novel algorithms, as follows: (i) a density-based ion clustering algorithm is designed for extracted-ion chromatogram extraction from high-resolution mass spectrometry; (ii) a new maximal value-based peak detection method is proposed with the aid of automatic baseline correction and instrumental noise estimation; and (iii) the strategy that clusters high-resolution m/z peaks to simultaneously align multiple components by a modified dynamic programing is designed to efficiently correct time-shift problem across samples. Standard compounds and complex datasets are used to study the performance of AntDAS2. AntDAS2 is better than several state-of-the-art methods, namely, XCMS Online, Mzmine2, and MS-DIAL, to identify underlying components and improve pattern recognition capability. Meanwhile, AntDAS2 is more efficient than XCMS Online and Mzmine2. A MATLAB GUI of AntDAS2 is designed for convenient analysis and is available at the following webpage: http://software.tobaccodb.org/software/antdas2., (Copyright © 2018 Elsevier B.V. All rights reserved.)
- Published
- 2019
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