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Chemometrics in metabonomics
Uppsala University, Disciplinary Domain of Medicine and Pharmacy, Faculty of Pharmacy, Department of Medicinal Chemistry.
2007 (English)In: Journal of Proteome Research, ISSN 1535-3893, E-ISSN 1535-3907, Vol. 6, no 2, 469-479 p.Article, review/survey (Refereed) Published
Abstract [en]

We provide an overview of how the underlying philosophy of chemometrics is integrated throughout metabonomic studies. Four steps are demonstrated: (1) definition of the aim, (2) selection of objects, (3) sample preparation and characterization, and (4) evaluation of the collected data. This includes the tools applied for linear modeling, for example, Statistical Experimental Design (SED), Principal Component Analysis (PCA), Partial least-squares (PLS), Orthogonal-PLS (OPLS), and dynamic extensions thereof. This is illustrated by examples from the literature.

Place, publisher, year, edition, pages
2007. Vol. 6, no 2, 469-479 p.
Keyword [en]
Kinetics, Least-Squares Analysis, Metabolism, Models; Statistical, Multivariate Analysis, Proteins/*chemistry/*metabolism
National Category
Pharmaceutical Sciences Chemical Sciences
URN: urn:nbn:se:uu:diva-17094DOI: 10.1021/pr060594qISI: 000243927900003PubMedID: 17269704OAI: oai:DiVA.org:uu-17094DiVA: diva2:44865
Available from: 2008-06-16 Created: 2008-06-16 Last updated: 2011-03-29Bibliographically approved

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Publisher's full textPubMedhttp://www.ncbi.nlm.nih.gov/entrez/query.fcgi?db=PubMed&cmd=Retrieve&list_uids=17269704&dopt=Citation

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Lundstedt, Torbjörn
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