Harnessing the complexity of metabolomic data with chemometrics

A consensus orthogonal partial least squares discriminant analysis (OPLS-DA) strategy for multiblock Omics data fusion

(2013) Julien Boccard et al.   ANALYTICA CHIMICA ACTA

Global test for metabolic pathway differences between conditions

(2012) Diana M. Hendrickx et al.   ANALYTICA CHIMICA ACTA

Statistical two-dimensional correlation spectroscopy of urine and serum from metabolomics data

(2012) Jingjing Xu et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

A review of variable selection methods in Partial Least Squares Regression

(2012) Tahir Mehmood et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Interpretation and Visualization of Non-Linear Data Fusion in Kernel Space: Study on Metabolomic Characterization of Progression of Multiple Sclerosis

(2012) Agnieszka Smolinska et al.   PLoS One

On the increase of predictive performance with high-level data fusion

(2011) T.G. Doeswijk et al.   ANALYTICA CHIMICA ACTA

MPEA—metabolite pathway enrichment analysis

(2011) Matti Kankainen et al.   BIOINFORMATICS

Fusion of metabolomics and proteomics data for biomarkers discovery: case study on the experimental autoimmune encephalomyelitis

(2011) Lionel Blanchet et al.   BMC BIOINFORMATICS

Generic framework for high-dimensional fixed-effects ANOVA

(2011) A. K. Smilde et al.   BRIEFINGS IN BIOINFORMATICS

Tensors-structured numerical methods in scientific computing: Survey on recent advances

(2011) Boris N. Khoromskij   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

A steroidomic approach for biomarkers discovery in doping control

(2011) Julien Boccard et al.   FORENSIC SCIENCE INTERNATIONAL

Double-check: validation of diagnostic statistics for PLS-DA models in metabolomics studies

(2011) Ewa Szymańska et al.   Metabolomics

A kernel-based framework to tensorial data analysis

(2011) Marco Signoretto et al.   NEURAL NETWORKS

Regularized Generalized Canonical Correlation Analysis

(2011) Arthur Tenenhaus et al.   PSYCHOMETRIKA

Multivariate methods in metabolomics – from pre-processing to dimension reduction and statistical analysis

(2011) Kristian Hovde Liland   TRAC-TRENDS IN ANALYTICAL CHEMISTRY

A generic linked-mode decomposition model for data fusion

(2010) Iven Van Mechelen et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Using metabolic profiling to assess plant-pathogen interactions: an example using rice (Oryza sativa) and the blast pathogen Magnaporthe grisea

(2010) Oliver A. H. Jones et al.   EUROPEAN JOURNAL OF PLANT PATHOLOGY

Path modelling by sequential PLS regression

(2010) T. Naes et al.   JOURNAL OF CHEMOMETRICS

Principles of Proper Validation: use and abuse of re-sampling for validation

(2010) Kim H. Esbensen et al.   JOURNAL OF CHEMOMETRICS

Knowledge discovery in metabolomics: An overview of MS data handling

(2010) Julien Boccard et al.   JOURNAL OF SEPARATION SCIENCE

NMR-based metabolomic analysis of plants

(2010) Hye Kyong Kim et al.   Nature Protocols

Cross-Platform Comparison of Methods for Quantitative Metabolomics of Primary Metabolism

(2009) Jörg Martin Büscher et al.   ANALYTICAL CHEMISTRY

1H NMR, GC−EI-TOFMS, and Data Set Correlation for Fruit Metabolomics: Application to Spatial Metabolite Analysis in Melon

(2009) Benoit Biais et al.   ANALYTICAL CHEMISTRY

Metabolomics for Functional Genomics, Systems Biology, and Biotechnology

(2009) Kazuki Saito et al.   Annual Review of Plant Biology

Exploring the analysis of structured metabolomics data

(2009) Maikel P.H. Verouden et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Analyzing Longitudinal Microbial Metabolomics Data

(2009) Carina M. Rubingh et al.   JOURNAL OF PROTEOME RESEARCH

Dynamic metabolomic data analysis: a tutorial review

(2009) A. K. Smilde et al.   Metabolomics

A Role for Differential Glycoconjugation in the Emission of Phenylpropanoid Volatiles from Tomato Fruit Discovered Using a Metabolic Data Fusion Approach

(2009) Y. M. Tikunov et al.   PLANT PHYSIOLOGY

Multi-block methods in multivariate process control

(2008) Jarno Kohonen et al.   JOURNAL OF CHEMOMETRICS

Optimized liquid chromatography–mass spectrometry approach for the isolation of minor stress biomarkers in plant extracts and their identification by capillary nuclear magnetic resonance

(2008) Gaetan Glauser et al.   JOURNAL OF CHROMATOGRAPHY A

Analytical strategies for LC–MS-based targeted metabolomics

(2008) Wenyun Lu et al.   JOURNAL OF CHROMATOGRAPHY B-ANALYTICAL TECHNOLOGIES IN THE BIOMEDICAL AND LIFE SCIENCES

Assessment of PLSDA cross validation

(2008) Johan A. Westerhuis et al.   Metabolomics

Quantitative metabolomics using NMR

(2008) David S. Wishart   TRAC-TRENDS IN ANALYTICAL CHEMISTRY

Decoding genes with coexpression networks and metabolomics – ‘majority report by precogs’

(2007) Kazuki Saito et al.   TRENDS IN PLANT SCIENCE