Symplectic integration of learned Hamiltonian systems.

Hamiltonian systems are differential equations that describe systems in classical mechanics, plasma physics, and sampling problems. They exhibit many structural properties, such as a lack of attractors and the presence of conservation laws. To predict Hamiltonian dynamics based on discrete trajectory observations, the incorporation of prior knowledge about Hamiltonian structure greatly improves predictions. This is typically done by learning the system's Hamiltonian and then integrating the Hamiltonian vector field with a symplectic integrator. For this, however, Hamiltonian data need to be approximated based on trajectory observations. Moreover, the numerical integrator introduces an additional discretization error. In this article, we show that an inverse modified Hamiltonian structure adapted to the geometric integrator can be learned directly from observations. A separate approximation step for the Hamiltonian data is avoided. The inverse modified data compensate for the discretization error such that the discretization error is eliminated. The technique is developed for Gaussian processes.

Acrylamide reduction in processed foods.

The discovery of the formation of acrylamide in fried and baked foods containing high levels of starch and the amino acid asparagine, prompted widespread concern. Both processed and home cooked foods are affected and this has led to the increased study of variations in cooking and processing conditions to minimize formation. While changes in cooking protocols have been in part successful, particularly when lower frying and baking temperatures are used, pretreatments to reduce levels of acrylamide by prevention of formation or acceleration of destruction have been investigated. In this study, a range of pretreatments of grilled potato were investigated and compared with surface washing to remove asparagine and reducing sugars. Synergies were observed between different treatments, and reductions of up to 40% were achieved in a non-optimized system.

Migration studies from paper and board food packaging materials. 1. Compositional analysis.

A survey of 32 paper and board materials intended for food contact has been undertaken. Sample composition was analysed to identify chemicals with a potential to migrate to foods. Representative materials covering a range of uses such as aqueous and fatty foods, and use at ambient and elevated temperatures, were obtained from industry. The samples were examined in their unfinished state, even where the final form would have included lamination to plastics, printing, or other treatments. A comprehensive and systematic analytical approach was applied which included determination of volatiles by headspace GC-MS, extraction using water, ethanol and chloroform with subsequent analysis by GC-MS and HPLC, and multi-element screening by ICP-MS. The solvent extracts were also weighed to determine the total amount of material available for migration. A large number of volatile substances were identified with alkyl and aryl aldehydes predominating in the majority of samples. Substances identified in solvent extracts included 2,6-di-tert-butyl-4-hydroxytoluene (BHT), di-tert-butylphenol, benzophenone, 4,4'-bis(dimethyl amino) benzophenone (Michler's ketone), triphenyl methane, bicyclohexylphenylphenanthrene carboxylic acid (and its methyl ester) and abietic acid. Levels of these substances were however generally below 1 mg/kg paper. Of the inorganic elements, arsenic and mercury were not detected above the limits of determination of 1.8 and 0.4 mg/kg respectively in any of the 10 samples examined. Cadmium was detected in teabag tissue and in unbleached Kraft paper at 0.3 mg/kg. Chromium was present in seven samples at 1.1-7.8 mg/kg, whilst lead was present in nine of the 10 samples at levels ranging from 0.3 to 5.9 mg/kg.

4,5-Dimethylthiazole-N-oxide-S-oxide: a metabolite of chlormethiazole in man.

The metabolic fate of chlormethiazole in healthy male subjects has been investigated following the oral administration of a single dose of chlormethiazole edisylate. Five urinary C-oxidation metabolites were identified and shown to be identical with previously reported metabolites. A novel metabolite, of molecular formula C5H7NO2S, was shown by trimethylsilylation, deuterium exchange, reduction studies and by its i.r., n.m.r. and mass spectrum, to be 4,5-dimethylthiazole-N-oxide-S-oxide. This is the first reported metabolite which involves the oxidation of the two heterocyclic atoms in aromatic rings. The formation and thermal stability of the compound is ascribed to resonance stabilization.