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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 type | Article | ||||||
| Journal or Publication Title | Metabolites | ||||||
| Publisher: | MDPI | ||||||
|---|---|---|---|---|---|---|---|
| Open Access Type: | Due to SHERPA/RoMEO | ||||||
| Volume: | 8 | ||||||
| Number of Issue or Book Chapter: | 3 | ||||||
| Date | 28 August 2018 | ||||||
| Institutions | Medicine > 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 |
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| Keywords | NMR; data normalization; data scaling; metabolic fingerprinting; statistical data analysis; zero-sum | ||||||
| Dewey Decimal Classification | 600 Technology > 610 Medical sciences Medicine | ||||||
| Status | Published | ||||||
| Refereed | Yes, this version has been refereed | ||||||
| Created at the University of Regensburg | Yes | ||||||
| URN of the UB Regensburg | urn:nbn:de:bvb:355-epub-400655 | ||||||
| Item ID | 40065 |
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