Chemometrics in metabonomics

被引：1036

作者：

Trygg, Johan

Holmes, Elaine

Lundstedt, Torbjorn ^{[1
]}

机构：

[1] Uppsala Univ, Dept Pharmaceut Chem, Uppsala, Sweden

[2] Umea Univ, Inst Chem, Res Grp Chemometr, Umea, Sweden

[3] Univ London Imperial Coll Sci Technol & Med, Biomed Sci Div, Fac Med, London SW7 2AZ, England

来源：

JOURNAL OF PROTEOME RESEARCH | 2007年 / 6卷 / 02期

关键词：

Statistical Experimental Design (SED); PCA; OPLS; class-specific studies; dynamic studies; Multivariate Design;

D O I：

10.1021/pr060594q

中图分类号：

Q5 [生物化学];

学科分类号：

071010 ; 081704 ;

摘要：

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.

引用

收藏

页码：469 / 479

页数：11

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