Untargeted characterisation of dissolved organic matter contributions to rivers from anthropogenic point sources using direct-infusion and high-performance liquid chromatography/Orbitrap mass spectrometry.

Rationale: Anthropogenic organic inputs to freshwaters can exert detrimental effects on aquatic ecosystems, raising growing concern for both environmental conservation and water security. Current regulation by the EU water framework directive (European Union, 2000/60/EC) relates to organic pollution by monitoring selected micropollutants; however, aquatic ecosystem responses require a comprehensive understanding of dissolved organic matter (DOM) composition. The introduction of high-resolution mass spectrometry (HRMS) is set to greatly increase our understanding of the composition of DOM of both natural and anthropogenic origin derived from diffuse and point sources.

Integrating transcriptomic techniques and k-means clustering in metabolomics to identify markers of abiotic and biotic stress in Medicago truncatula.

Introduction: Nitrogen-fixing legumes are invaluable crops, but are sensitive to physical and biological stresses. Whilst drought and infection from the soil-borne pathogen Fusarium oxysporum have been studied individually, their combined effects have not been widely investigated.

Objectives: We aimed to determine the effect of combined stress using methods usually associated with transcriptomics to detect metabolic differences between treatment groups that could not be identified by more traditional means, such as principal component analysis and partial least squares discriminant analysis.

MetaboClust: Using interactive time-series cluster analysis to relate metabolomic data with perturbed pathways.

Motivation: Modern analytical techniques such as LC-MS, GC-MS and NMR are increasingly being used to study the underlying dynamics of biological systems by tracking changes in metabolite levels over time. Such techniques are capable of providing information on large numbers of metabolites simultaneously, a feature that is exploited in non-targeted studies. However, since the dynamics of specific metabolites are unlikely to be known a priori this presents an initial subjective challenge as to where the focus of the investigation should be.

Identification of novel peptides for horse meat speciation in highly processed foodstuffs.

There is a need for robust analytical methods to support enforcement of food labelling legislation. Proteomics is emerging as a complementary methodology to existing tools such as DNA and antibody-based techniques. Here we describe the development of a proteomics strategy for the determination of meat species in highly processed foods.

Pet food safety: a shared concern.

The safety of the food supply is a subject of intense interest to consumers, particularly as a result of large-scale outbreaks that involve hundreds and sometimes thousands of consumers. During the last decade, this concern about food safety has expanded to include the diets of companion animals as a result of several incidences of chemical toxicities and infectious disease transmission. This has led to increased research into the causes and controls for these hazards for both companion animals and their owners.

Application of cryoprobe 1H nuclear magnetic resonance spectroscopy and multivariate analysis for the verification of corsican honey.

Proton nuclear magnetic resonance spectroscopy ((1)H NMR) and multivariate analysis techniques have been used to classify honey into two groups by geographical origin. Honey from Corsica (Miel de Corse) was used as an example of a protected designation of origin product. Mathematical models were constructed to determine the feasibility of distinguishing between honey from Corsica and that from other geographical locations in Europe, using (1)H NMR spectroscopy.

Non-targeted detection of chemical contamination in carbonated soft drinks using NMR spectroscopy, variable selection and chemometrics.

An efficient method for detecting malicious and accidental contamination of foods has been developed using a combined 1H nuclear magnetic resonance (NMR) and chemometrics approach. The method has been demonstrated using a commercially available carbonated soft drink, as being capable of identifying atypical products and to identify contaminant resonances. Soft-independent modelling of class analogy (SIMCA) was used to compare 1H NMR profiles of genuine products (obtained from the manufacturer) against retail products spiked in the laboratory with impurities.

Removal of t(1) noise from metabolomic 2D (1)H-(13)C HSQC NMR spectra by Correlated Trace Denoising.

The presence of t(1) noise artefacts in 2D phase-cycled Heteronuclear Single Quantum Coherence (HSQC) spectra constrains the use of this experiment despite its superior sensitivity. This paper proposes a new processing algorithm, working in the frequency-domain, for reducing t(1) noise. The algorithm has been developed for use in contexts, such as metabolomic studies, where existing denoising techniques cannot always be applied.

Applications of metabolomics in agriculture.

Biological systems are exceedingly complex. The unraveling of the genome in plants and humans revealed fewer than the anticipated number of genes. Therefore, other processes such as the regulation of gene expression, the action of gene products, and the metabolic networks resulting from catalytic proteins must make fundamental contributions to the remarkable diversity inherent in living systems.

The development of cryoprobe nuclear magnetic resonance spectroscopy for the rapid detection of organic contaminants in potable water.

The detection of trace levels of a range of organic contaminants (including pesticides, toxins and an explosive) in potable water, using cryoprobe NMR spectroscopy with limited sample preparation and rapid acquisition times, is described. Emphasis is placed on the applicability of NMR spectroscopy for use in emergency scenarios as the unbiased nature of the technique facilitates the detection and characterization of unknown compounds at levels as low as 50 microg L(-1).

Multiple conformations of the proline-rich protein/epigallocatechin gallate complex determined by time-averaged nuclear Overhauser effects.

The structure of the complex between the heptapeptide Gln-Gly-Arg-Pro-Pro-Gln-Gly and the polyphenol (-)-epigallocatechin gallate (EGCG) has been determined using time-averaged nuclear Overhauser effects. Effective parameters for the force constant and time constant have been derived, allowing rapid and efficient calculation of structures that satisfy the input restraints. By using multiple start conformations, it is shown that conformational space is covered adequately and that the complex exists in one major conformation, in which the A ring of the EGCG is positioned over Pro5 and the D ring is over Pro4, with the B ring frequently close to the arginine side chain.

Application of (1)h NMR and multivariate statistics for screening complex mixtures: quality control and authenticity of instant coffee.

Principal components analysis (PCA) followed by linear discriminant analysis (LDA) of the nuclear magnetic resonance (NMR) spectra from 98 instant spray-dried coffees, obtained from 3 different producers, correctly attributed 99% of the samples to their manufacturer. Blind testing of the PCA model with a further 36 samples of instant coffee resulted in a 100% success rate in identifying the samples from the 3 manufacturers. Coffees from one manufacturer were also assigned into 2 groups using these techniques, and the compound 5-(hydroxymethyl)-2-furaldehyde was identified as the primary marker of differentiation.

Polyphenol/peptide binding and precipitation.

Polyphenols are largely responsible for the astringency and "mouthfeel" of tea and wine by their interactions with basic salivary proline-rich proteins. Astringency arises from precipitation of polyphenol/peptide complexes, which is an important protective mechanism in animals that consume polyphenols. This paper presents biophysical studies of the interactions between chemically defined polyphenols and peptides.