Evaluation of intensity drift correction strategies using MetaboDrift, a normalization tool for multi-batch metabolomics data

© 2017 Elsevier B.V. In recent years, mass spectrometry-based metabolomics has increasingly been applied to large-scale epidemiological studies of human subjects. However, the successful use of metabolomics in this context is subject to the challenge of detecting biologically significant effects des...

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Main Authors: Chanisa Thonusin, Heidi B. IglayReger, Tanu Soni, Amy E. Rothberg, Charles F. Burant, Charles R. Evans
Format: Journal
Published: 2018
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http://cmuir.cmu.ac.th/jspui/handle/6653943832/56669
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spelling th-cmuir.6653943832-566692018-09-05T03:46:16Z Evaluation of intensity drift correction strategies using MetaboDrift, a normalization tool for multi-batch metabolomics data Chanisa Thonusin Heidi B. IglayReger Tanu Soni Amy E. Rothberg Charles F. Burant Charles R. Evans Biochemistry, Genetics and Molecular Biology Chemistry Medicine © 2017 Elsevier B.V. In recent years, mass spectrometry-based metabolomics has increasingly been applied to large-scale epidemiological studies of human subjects. However, the successful use of metabolomics in this context is subject to the challenge of detecting biologically significant effects despite substantial intensity drift that often occurs when data are acquired over a long period or in multiple batches. Numerous computational strategies and software tools have been developed to aid in correcting for intensity drift in metabolomics data, but most of these techniques are implemented using command-line driven software and custom scripts which are not accessible to all end users of metabolomics data. Further, it has not yet become routine practice to assess the quantitative accuracy of drift correction against techniques which enable true absolute quantitation such as isotope dilution mass spectrometry. We developed an Excel-based tool, MetaboDrift, to visually evaluate and correct for intensity drift in a multi-batch liquid chromatography – mass spectrometry (LC–MS) metabolomics dataset. The tool enables drift correction based on either quality control (QC) samples analyzed throughout the batches or using QC-sample independent methods. We applied MetaboDrift to an original set of clinical metabolomics data from a mixed-meal tolerance test (MMTT). The performance of the method was evaluated for multiple classes of metabolites by comparison with normalization using isotope-labeled internal standards. QC sample-based intensity drift correction significantly improved correlation with IS-normalized data, and resulted in detection of additional metabolites with significant physiological response to the MMTT. The relative merits of different QC-sample curve fitting strategies are discussed in the context of batch size and drift pattern complexity. Our drift correction tool offers a practical, simplified approach to drift correction and batch combination in large metabolomics studies. 2018-09-05T03:28:42Z 2018-09-05T03:28:42Z 2017-11-10 Journal 18733778 00219673 2-s2.0-85029488380 10.1016/j.chroma.2017.09.023 https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85029488380&origin=inward http://cmuir.cmu.ac.th/jspui/handle/6653943832/56669
institution Chiang Mai University
building Chiang Mai University Library
country Thailand
collection CMU Intellectual Repository
topic Biochemistry, Genetics and Molecular Biology
Chemistry
Medicine
spellingShingle Biochemistry, Genetics and Molecular Biology
Chemistry
Medicine
Chanisa Thonusin
Heidi B. IglayReger
Tanu Soni
Amy E. Rothberg
Charles F. Burant
Charles R. Evans
Evaluation of intensity drift correction strategies using MetaboDrift, a normalization tool for multi-batch metabolomics data
description © 2017 Elsevier B.V. In recent years, mass spectrometry-based metabolomics has increasingly been applied to large-scale epidemiological studies of human subjects. However, the successful use of metabolomics in this context is subject to the challenge of detecting biologically significant effects despite substantial intensity drift that often occurs when data are acquired over a long period or in multiple batches. Numerous computational strategies and software tools have been developed to aid in correcting for intensity drift in metabolomics data, but most of these techniques are implemented using command-line driven software and custom scripts which are not accessible to all end users of metabolomics data. Further, it has not yet become routine practice to assess the quantitative accuracy of drift correction against techniques which enable true absolute quantitation such as isotope dilution mass spectrometry. We developed an Excel-based tool, MetaboDrift, to visually evaluate and correct for intensity drift in a multi-batch liquid chromatography – mass spectrometry (LC–MS) metabolomics dataset. The tool enables drift correction based on either quality control (QC) samples analyzed throughout the batches or using QC-sample independent methods. We applied MetaboDrift to an original set of clinical metabolomics data from a mixed-meal tolerance test (MMTT). The performance of the method was evaluated for multiple classes of metabolites by comparison with normalization using isotope-labeled internal standards. QC sample-based intensity drift correction significantly improved correlation with IS-normalized data, and resulted in detection of additional metabolites with significant physiological response to the MMTT. The relative merits of different QC-sample curve fitting strategies are discussed in the context of batch size and drift pattern complexity. Our drift correction tool offers a practical, simplified approach to drift correction and batch combination in large metabolomics studies.
format Journal
author Chanisa Thonusin
Heidi B. IglayReger
Tanu Soni
Amy E. Rothberg
Charles F. Burant
Charles R. Evans
author_facet Chanisa Thonusin
Heidi B. IglayReger
Tanu Soni
Amy E. Rothberg
Charles F. Burant
Charles R. Evans
author_sort Chanisa Thonusin
title Evaluation of intensity drift correction strategies using MetaboDrift, a normalization tool for multi-batch metabolomics data
title_short Evaluation of intensity drift correction strategies using MetaboDrift, a normalization tool for multi-batch metabolomics data
title_full Evaluation of intensity drift correction strategies using MetaboDrift, a normalization tool for multi-batch metabolomics data
title_fullStr Evaluation of intensity drift correction strategies using MetaboDrift, a normalization tool for multi-batch metabolomics data
title_full_unstemmed Evaluation of intensity drift correction strategies using MetaboDrift, a normalization tool for multi-batch metabolomics data
title_sort evaluation of intensity drift correction strategies using metabodrift, a normalization tool for multi-batch metabolomics data
publishDate 2018
url https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85029488380&origin=inward
http://cmuir.cmu.ac.th/jspui/handle/6653943832/56669
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