Symbiosis of chemometrics and metabolomics: past, present, and future

Abstract

Metabolomics is a growing area in the field of systems biology. Metabolomics has already a long history and also the connection of metabolomics with chemometrics goes back some time. This review discusses the symbiosis of metabolomics and chemometrics with emphasis on the medical domain, puts the combination of the two in historical perspective and tries to give ideas for future research.

Assessment of PLSDA cross validation

“…The research area of metabolomics is growing fast due to an enormous improvement of analytical technology as LCMS, GCMS and NMR (Bollard et al 2005;Van Der Greef and Smilde 2005). The application field is rather wide, ranging from plants (Bino et al 2004;Fiehn 2002) to microbial (van der Werf et al 2005), medical (Clayton et al 2006) and even nutritional applications (Van Dorsten et al 2006;van Ommen 2004).…”

Class selection of amino acid metabolites in body fluids using chemical derivatization and their enhanced 13 C NMR

“…Metabolic profiling or metabolomics, defined as the analysis of multiple biofluid metabolites in parallel, holds the promise of earlier disease detection and improved understanding of systems biology (1-3). Early indications of this potential have been reported for the detection of several diseases, including inborn errors of metabolism, cardiovascular diseases, and cancer (4-7).NMR and mass spectrometry are the two most often used analytical methods for metabolite profiling because of their high resolution and rich data content (8)(9)(10)(11)(12)(13)(14). Although mass spectrometry is the more sensitive technique, NMR provides broad coverage of the metabolome by detecting all of the (hydrogencontaining) metabolites present in the biofluid simultaneously, with excellent reproducibility and only limited sample pretreatment.…”

“…NMR and mass spectrometry are the two most often used analytical methods for metabolite profiling because of their high resolution and rich data content (8)(9)(10)(11)(12)(13)(14). Although mass spectrometry is the more sensitive technique, NMR provides broad coverage of the metabolome by detecting all of the (hydrogencontaining) metabolites present in the biofluid simultaneously, with excellent reproducibility and only limited sample pretreatment.…”

Metabolomics Study in Methylotrophic Yeast: A Minireview

“…For example, in China, traditional doctors used ants to evaluate the urine of patients to detect diabetes [28]. In 1971, Horning et al [29], introduced a term named "metabolic profiling" which means identification and quantification of a range of compounds, after they found out that compounds present in human urine can be detected by using GC-MS (gas chromatography-mass spectrometry) [30].…”