• Publications
  • Influence
Orthogonal projections to latent structures (O‐PLS)
A generic preprocessing method for multivariate data, called orthogonal projections to latent structures (O‐PLS), is described. O‐PLS removes variation from X (descriptor variables) that is notExpand
  • 1,715
  • 158
OPLS discriminant analysis: combining the strengths of PLS‐DA and SIMCA classification
The characteristics of the OPLS method have been investigated for the purpose of discriminant analysis (OPLS‐DA). We demonstrate how class‐orthogonal variation can be exploited to augmentExpand
  • 890
  • 69
Visualization of GC/TOF-MS-based metabolomics data for identification of biochemically interesting compounds using OPLS class models.
Metabolomics studies generate increasingly complex data tables, which are hard to summarize and visualize without appropriate tools. The use of chemometrics tools, e.g., principal component analysisExpand
  • 876
  • 66
Chemometrics in metabonomics.
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,Expand
  • 1,009
  • 57
  • Open Access
CV‐ANOVA for significance testing of PLS and OPLS® models
This report describes significance testing for PLS and OPLS® (orthogonal PLS) models. The testing is applicable to single‐Y cases and is based on ANOVA of the cross‐validated residuals (CV‐ANOVA).Expand
  • 469
  • 49
Statistical total correlation spectroscopy: an exploratory approach for latent biomarker identification from metabolic 1H NMR data sets.
We describe here the implementation of the statistical total correlation spectroscopy (STOCSY) analysis method for aiding the identification of potential biomarker molecules in metabonomic studiesExpand
  • 639
  • 24
O2‐PLS, a two‐block (X–Y) latent variable regression (LVR) method with an integral OSC filter
The O2‐PLS method is derived from the basic partial least squares projections to latent structures (PLS) prediction approach. The importance of the covariation matrix (Y TX) is pointed out inExpand
  • 264
  • 22
Evaluation of the orthogonal projection on latent structure model limitations caused by chemical shift variability and improved visualization of biomarker changes in 1H NMR spectroscopic metabonomic
In general, applications of metabonomics using biofluid NMR spectroscopic analysis for probing abnormal biochemical profiles in disease or due to toxicity have all relied on the use of chemometricExpand
  • 473
  • 21
  • Open Access
Data integration in plant biology: the O2PLS method for combined modeling of transcript and metabolite data.
The technological advances in the instrumentation employed in life sciences have enabled the collection of a virtually unlimited quantity of data from multiple sources. By gathering data from severalExpand
  • 161
  • 14
Environmental and hormonal regulation of the activity-dormancy cycle in the cambial meristem involves stage-specific modulation of transcriptional and metabolic networks.
We have performed transcript and metabolite profiling of isolated cambial meristem cells of the model tree aspen during the course of their activity-dormancy cycle to better understand theExpand
  • 153
  • 13