The emerging field of metabolomics, in which a large number of small-molecule metabolites from body fluids or tissues are detected quantitatively in a single step, promises immense potential for early diagnosis, therapy monitoring and for understanding the pathogenesis of many diseases. Metabolomics methods are mostly focused on the information-rich analytical techniques of NMR spectroscopy and mass spectrometry (MS). Analysis of the data from these high-resolution methods using advanced chemometric approaches provides a powerful platform for translational and clinical research and diagnostic applications. In this review, the current trends and recent advances in NMR- and MS-based metabolomics are described with a focus on the development of advanced NMR and MS methods, improved multivariate statistical data analysis and recent applications in the area of cancer, diabetes, inborn errors of metabolism and cardiovascular diseases.

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Metabolomics-based methods for early disease diagnostics.

Without any sample pretreatment, trace amounts of melamine in various milk products were rapidly detected noting the characteristic fragments (i.e., m/z 110, 85, and 60) in the MS/MS spectrum of protonated melamine molecules (m/z 127) recorded by using surface desorption atmospheric pressure chemical ionization mass spectrometry. Signal responses of the most abundant ionic fragment (m/z 85) of protonated melamine were well correlated with the amounts of melaime in milk products, showing a dynamic range about 5 orders of magnitude. The limit of detection (LOD) was found to be 3.4 × 10−15 g/mm2 (S/N = 3) for the detection of pure melamine deposited on the paper surface, which was much lower than that for detection of melamine in powdered milk (1.6 × 10−11 g/mm2, S/N = 3) or liquid milk (1.3 × 10−12 g/mm2, S/N = 3). The significant difference in LOD was ascribed to the relatively strong molecular interactions between melamine and the matrix such as proteins in the milk products. As demonstrated using desorpt...

Detection of Melamine in Milk Products by Surface Desorption Atmospheric Pressure Chemical Ionization Mass Spectrometry

Metabolomics--the nontargeted measurement of all metabolites produced by the body--is beginning to show promise in both biomarker discovery and, in the form of pharmacometabolomics, in aiding the choice of therapy for patients with specific diseases. In its two basic forms (pattern recognition and metabolite identification), this developing field has been used to discover potential biomarkers in several renal diseases, including acute kidney injury (attributable to a variety of causes), autosomal dominant polycystic kidney disease and kidney cancer. NMR and gas chromatography or liquid chromatography, together with mass spectrometry, are generally used to separate and identify metabolites. Many hurdles need to be overcome in this field, such as achieving consistency in collection of biofluid samples, controlling for batch effects during the analysis and applying the most appropriate statistical analysis to extract the maximum amount of biological information from the data obtained. Pathway and network analyses have both been applied to metabolomic analysis, which vastly extends its clinical relevance and effects. In addition, pharmacometabolomics analyses, in which a metabolomic signature can be associated with a given therapeutic effect, are beginning to appear in the literature, which will lead to personalized therapies. Thus, metabolomics holds promise for early diagnosis, increased choice of therapy and the identification of new metabolic pathways that could potentially be targeted in kidney disease.

Metabolomics in the study of kidney diseases

https://hal.archives-ouvertes.fr/hal-00641535/document

Applications of liquid chromatography coupled to mass spectrometry-based metabolomics in clinical chemistry and toxicology: A review

Mass spectrometry (MS) has secured a central role in metabolomics that is predicted to grow based upon continuous developments and improvements in MS technologies. This article reviews both current MS technologies incorporated into many metabolomics programs as well as emerging MS technologies that hold additional promise for the advancement of metabolomics. We discuss examples of metabolic fingerprinting using direct MS analysis of complex mixtures with traditional and emerging ionization sources, spatially resolved metabolite profiling via MS imaging, metabolite profiling using chromatography coupled to MS, multi-dimensional chromatography coupled to MS, and ion-mobility MS.

Current and emerging mass-spectrometry technologies for metabolomics

The effect of diet on metabolites found in rat urine samples has been investigated using nuclear magnetic resonance (NMR) and a new ambient ionization mass spectrometry experiment, extractive electrospray ionization mass spectrometry (EESI-MS). Urine samples from rats with three different dietary regimens were readily distinguished using multivariate statistical analysis on metabolites detected by NMR and MS. To observe the effect of diet on metabolic pathways, metabolites related to specific pathways were also investigated using multivariate statistical analysis. Discrimination is increased by making observations on restricted compound sets. Changes in diet at 24-h intervals led to predictable changes in the spectral data. Principal component analysis was used to separate the rats into groups according to their different dietary regimens using the full NMR, EESI-MS data or restricted sets of peaks in the mass spectra corresponding only to metabolites found in the urea cycle and metabolism of amino groups...

Monitoring Diet Effects via Biofluids and Their Implications for Metabolomics Studies

1H NMR study of the effects of sample contamination in the metabolomic analysis of mouse urine.

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Monitoring Diet Effects via Biofluids and Their Implications for Metabolomics Studies

1H NMR study of the effects of sample contamination in the metabolomic analysis of mouse urine.