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

Veröffentlichungsdatum dieses Volltextes: 10 Apr 2019 06:29
Artikel
DOI zum Zitieren dieses Dokuments: 10.5283/epub.40065


Zusammenfassung

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.



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Details

DokumentenartArtikel
Titel eines Journals oder einer ZeitschriftMetabolites
Verlag:MDPI
Band:8
Nummer des Zeitschriftenheftes oder des Kapitels:3
Datum28 August 2018
InstitutionenMedizin > Institut für Funktionelle Genomik > Lehrstuhl für Funktionelle Genomik (Prof. Oefner)
Medizin > Institut für Funktionelle Genomik > Lehrstuhl für Statistische Bioinformatik (Prof. Spang)
Informatik und Data Science > Fachbereich Bioinformatik > Lehrstuhl für Statistische Bioinformatik (Prof. Spang)
Identifikationsnummer
WertTyp
30154338PubMed-ID
10.3390/metabo8030047DOI
Stichwörter / KeywordsNMR; data normalization; data scaling; metabolic fingerprinting; statistical data analysis; zero-sum
Dewey-Dezimal-Klassifikation600 Technik, Medizin, angewandte Wissenschaften > 610 Medizin
StatusVeröffentlicht
BegutachtetJa, diese Version wurde begutachtet
An der Universität Regensburg entstandenJa
URN der UB Regensburgurn:nbn:de:bvb:355-epub-400655
Dokumenten-ID40065

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