The utility of metabonomics in the evaluation of xenobiotic toxicity has been comprehensively
assessed by the Consortium for Metabonomic Toxicology (COMET), formed between five …

Metabonomics is a key element in systems biology, and with current analytical methods,
generates vast amounts of quantitative or qualitative metabolic data. Understanding of the …

Metabolomics is the field of “-omics” research concerned with the comprehensive characterization
of the small low-molecular-weight metabolites in biological samples. In epidemiology, …

Metabolic profiling, metabolomic and metabonomic studies mainly involve the multicomponent
analysis of biological fluids, tissue and cell extracts using NMR spectroscopy and/or mass …

Pathway-level analysis is a powerful approach enabling interpretation of post-genomic data
at a higher level than that of individual biomolecules. Yet, it is currently hard to integrate …

Metabolic profiling, metabolomic and metabonomic studies require robust study protocols
for any large-scale comparisons and evaluations. Detailed methods for solution-state NMR …

Chemical shift variation in small-molecule 1 H NMR signals of biofluids complicates biomarker
information recovery in metabonomic studies when using multivariate statistical and …

Metabonomic analysis of biofluids and tissues utilizing high-resolution NMR spectroscopy
and chemometric techniques has proven valuable in characterizing the biochemical response …

Motivation: High mass accuracy is an important goal in liquid chromatography–mass
spectrometry experiments. Some manufacturers employ a mass calibration system that regularly …

Variable scaling alters the covariance structure of data, affecting the outcome of multivariate
analysis and calibration. Here we present a new method, variable stability (VAST) scaling, …