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Zacharias, Helena ; Altenbuchinger, Michael ; Gronwald, Wolfram

Statistical Analysis of NMR Metabolic Fingerprints: Established Methods and Recent Advances

Zacharias, Helena , Altenbuchinger, Michael and Gronwald, Wolfram (2018) Statistical Analysis of NMR Metabolic Fingerprints: Established Methods and Recent Advances. Metabolites 8 (3).

Date of publication of this fulltext: 10 Apr 2019 06:29
Article
DOI to cite this document: 10.5283/epub.40065


Abstract

In this review, we summarize established and recent bioinformatic and statistical methods for the analysis of NMR-based metabolomics. Data analysis of NMR metabolic fingerprints exhibits several challenges, including unwanted biases, high dimensionality, and typically low sample numbers. Common analysis tasks comprise the identification of differential metabolites and the classification of ...

In this review, we summarize established and recent bioinformatic and statistical methods for the analysis of NMR-based metabolomics. Data analysis of NMR metabolic fingerprints exhibits several challenges, including unwanted biases, high dimensionality, and typically low sample numbers. Common analysis tasks comprise the identification of differential metabolites and the classification of specimens. However, analysis results strongly depend on the preprocessing of the data, and there is no consensus yet on how to remove unwanted biases and experimental variance prior to statistical analysis. Here, we first review established and new preprocessing protocols and illustrate their pros and cons, including different data normalizations and transformations. Second, we give a brief overview of state-of-the-art statistical analysis in NMR-based metabolomics. Finally, we discuss a recent development in statistical data analysis, where data normalization becomes obsolete. This method, called zero-sum regression, builds metabolite signatures whose estimation as well as predictions are independent of prior normalization.



Involved Institutions


Details

Item typeArticle
Journal or Publication TitleMetabolites
Publisher:MDPI
Open Access Type:Due to SHERPA/RoMEO
Volume:8
Number of Issue or Book Chapter:3
Date28 August 2018
InstitutionsMedicine > Institut für Funktionelle Genomik > Lehrstuhl für Funktionelle Genomik (Prof. Oefner)
Medicine > Institut für Funktionelle Genomik > Lehrstuhl für Statistische Bioinformatik (Prof. Spang)
Informatics and Data Science > Department Computational Life Science > Lehrstuhl für Statistische Bioinformatik (Prof. Spang)
Identification Number
ValueType
30154338PubMed ID
10.3390/metabo8030047DOI
KeywordsNMR; data normalization; data scaling; metabolic fingerprinting; statistical data analysis; zero-sum
Dewey Decimal Classification600 Technology > 610 Medical sciences Medicine
StatusPublished
RefereedYes, this version has been refereed
Created at the University of RegensburgYes
URN of the UB Regensburgurn:nbn:de:bvb:355-epub-400655
Item ID40065

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