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

相关论文

共 94 条

[41] Extraction, interpretation and validation of information for comparing samples in metabolic LC/MS data sets [J].

Jonsson, P ;

Bruce, SJ ;

Moritz, T ;

Trygg, J ;

Sjöström, M ;

Plumb, R ;

Granger, J ;

Maibaum, E ;

Nicholson, JK ;

Holmes, E ;

Antti, H .

ANALYST, 2005, 130 (05) :701-707

[42] A strategy for identifying differences in large series of metabolomic samples analyzed by GC/MS [J].

Jonsson, P ;

Gullberg, J ;

Nordström, A ;

Kusano, M ;

Kowalczyk, M ;

Sjöström, M ;

Moritz, T .

ANALYTICAL CHEMISTRY, 2004, 76 (06) :1738-1745

[43] Predictive metabolite profiling applying hierarchical multivariate curve resolution to GC-MS datas -: A potential tool for multi-parametric diagnosis [J].

Jonsson, Par ;

Johansson, Elin Sjovik ;

Wuolikainen, Anna ;

Lindberg, Johan ;

Schuppe-Koistinen, Ina ;

Kusano, Miyako ;

Sjostrom, Michael ;

Trygg, Johan ;

Moritz, Thomas ;

Antti, Henrik .

JOURNAL OF PROTEOME RESEARCH, 2006, 5 (06) :1407-1414

[44] Geometric trajectory analysis of metabolic responses to toxicity can define treatment specific profiles [J].

Keun, HC ;

Ebbels, TMD ;

Bollard, ME ;

Beckonert, O ;

Antti, H ;

Holmes, E ;

Lindon, JC ;

Nicholson, JK .

CHEMICAL RESEARCH IN TOXICOLOGY, 2004, 17 (05) :579-587

[45] Taxonomic discrimination of cyanobacteria by metabolic fingerprinting using proton nuclear magnetic resonance spectra and multivariate statistical analysis [J].

Kim, Suk Weon ;

Ban, Sung Hee ;

Ahn, Chi Yong ;

Oh, Hee Mock ;

Chung, Hoeil ;

Cho, Soo Hwa ;

Park, Young Mok ;

Liu, Jang Ryol .

JOURNAL OF PLANT BIOLOGY, 2006, 49 (04) :271-275

[46] Combination of 'omics' data to investigate the mechanism(s) of hydrazine-induced hepatotoxicity in rats and to identify potential biomarkers [J].

Kleno, TG ;

Kiehr, B ;

Baunsgaard, D ;

Sidelmann, UG .

BIOMARKERS, 2004, 9 (02) :116-138

[47] THE LATENT VARIABLE [J].

KVALHEIM, OM .

CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS, 1992, 14 (1-3) :1-3

[48] Beam search for peak alignment of NMR signals [J].

Lee, GC ;

Woodruff, DL .

ANALYTICA CHIMICA ACTA, 2004, 513 (02) :413-416

[49] A 1H NMR-based metabonomic study of urine and plasma samples obtained from healthy human subjects [J].

Lenz, EM ;

Bright, J ;

Wilson, ID ;

Morgan, SR ;

Nash, AFP .

JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS, 2003, 33 (05) :1103-1115

[50]

Lindon JC, 2004, CURR OPIN MOL THER, V6, P265

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