The development of an EU-wide nutrition and physical activity expert knowledge base to support a personalised mobile application across various EU population groups.

A healthy lifestyle comprising regular physical activity and an adequate diet is imperative for the prevention of non-communicable diseases such as hypertension and some cancers. Advances in information computer technology offer the opportunity to provide personalised lifestyle advice directly to the individual through devices such as smartphones or tablets. The overall aim of the PROTEIN project (Wilson-Barnes et al., 2021) was to develop a smartphone application that could provide tailored and dynamic nutrition and physical activity advice directly to the individual in real time. However, to create this mobile health (m-health) smartphone application, a knowledge base of reference ranges for macro-/micronutrient intake, anthropometry, biochemical, physiological and sleep parameters was required to underpin the parameters of the recommender systems. Therefore, the principal aim of this emerging research paper is to describe the process by which experts in nutrition and physiology from the PROTEIN consortium collaborated to develop the nutritional and physical activity requirements, based upon existing recommendations, for 10 separate population groups living within the EU including, but not limited to healthy adults, adults with type 2 diabetes mellitus, cardiovascular disease, excess weight, obesity and iron deficiency anaemia. A secondary aim is to describe the development of a library of 24-h meal plans appropriate for the same groups and also encompassing various dietary preferences and allergies. Overall, the consortium devised an extensive nutrition and physical activity knowledge base that is pertinent to 10 separate EU user groups, is available in 7 different languages and is practically implemented via a library of culturally appropriate, 24-h meal plans.

Density functional study of the magnetic properties of Bi4Mn clusters: discrepancy between theory and experiment.

We have performed collinear and noncollinear calculations on neutral Bi(4)Mn and collinear ones on ionized Bi(4)Mn with charges +1 and -1 to find out why theoretical calculations will not predict the magnetic state found in the experiment. We have used the density functional theory to find a fit between the theoretical prediction of the magnetic moment and the experimental value. Our calculations have consisted in a structural search of local energy minima, and the lowest energy magnetic state for each resulting isomer. The geometry optimization found three local minima whose fundamental state is the doublet spin state. These isomers could not be found in previous theoretical works, but they are higher in energy than the lowest-lying isomer by ≈1.75 eV. This magnetic state could help understand the experiment. Calculations of noncollinear magnetic states for the Bi(4)Mn do not lower the total magnetic moment. We conclude arguing how the three isomers with doublet state could actually be the ones measured in the experiment.

Magnetocaloric effect in magnetic nanoparticle systems: how to choose the best magnetic material?

Magnetic nanoparticles with controlled magnetocaloric properties are a good candidate to lower the temperature of nanosized systems: they are easy to manipulate and to distribute into different geometries, as wires or planes. Using a Monte Carlo technique we study the entropy change and refrigerant capacity of an assembly of fine magnetic particles as a function of their anisotropy and magnetization, key-parameters of the magnetic behavior of the system. We focus our attention on the anisotropy energy/dipolar energy ratio by means of the related parameter c0 = 2K/M(S)2, where K is the anisotropy constant and M(S) is the saturation magnetization of the nanoparticles. Making to vary the value of co parameter by choosing different K-M(S) combinations, allows us to discuss how the magnetocaloric response of an assembly of magnetic nanoparticles may be tuned by an appropriate choice of the magnetic material composition.

Density functional study of the oxidation of small neutral and charged silver clusters.

We have studied the energetic and structural stability of the interaction of molecular oxygen with small neutral, anionic and cationic silver clusters, Ag(n) (3 < or = n < or = < 8). The calculations have been carried out using a linear combination of atomic Gaussian-type orbitals within the density functional theory as it is implemented in the demon-ks3.5 code. The O2 molecule has been placed in different positions surrounding the cluster, in order to increase the configurational space of the structural minima. We have found that the oxidized cation and neutral clusters undergo a 2D-3D structural transition even before than the nonoxidized counterparts. Moreover, our results show that the adsorption energies on the cationic and neutral silver oxide clusters manifest an odd-even alternation pattern. Likewise, the average magnetic moment of the O2 radical in the charged and neutral silver environment tends to be greater than the charged and neutral bare diatomic oxygen molecule.

Role of the dipolar interaction on the macroscopic state of magnetic nanoparticle systems: a Monte Carlo study.

We have performed Monte Carlo simulations to treat the effect of the dipolar interaction in assemblies of superparamagnetic nanoparticles. Our simulations reproduce correctly the increase of the blocking temperature (T(B)) as the concentration increases, as observed experimentally. Interestingly, we have observed a progressive displacement of the M2 versus H/M isotherms (Arrott plots) from the origin as the concentration of nanoparticles increases. Moreover, the curvature of the isotherms at T > T(B) changes from positive to negative slope at high sample concentrations, resembling the shape of a first order phase transition. These results are surprisingly similar to that found in a conventional magnetic phase transition under the effect of a random anisotropy or a random field.

Small Au clusters oxidation: an ab initio study.

We have performed ab initio calculations in the Density Functional Theory framework on unsupported small gold clusters with size ranging from three to seven atoms. In our calculations we have introduced a single O2 molecule on different places around the cluster surface, and in both parallel and perpendicular position with respect to the cluster surface. We have found that the oxygen molecule bonds in-plane with the bidimensional Au cluster when the number of Au atoms is even, and it will be adsorbed off-plane if the number of Au atoms is odd. The latter case, despite not presenting a true chemical bonding, has great stability due to spin pairing and electrostatic interactions, and the structures will be distorted respect to the geometry of their pure Au cluster equivalents.

Rapid determination of butyltin species in water samples by multicapillary gas chromatography with atomic emission detection following headspace solid-phase microextraction.

A procedure for the rapid determination of mono-, di- and tributyltin in water samples is described. The analytes are simultaneously ethylated and concentrated on a solid-phase microextraction fibre placed in the headspace over the sample for 2 min. The ethylated species are then separated and selectively quantified in only 90 s using a multicapillary gas chromatography column combined with atomic emission detection. The influence of blank signals and sampling conditions on the sensitivity of the method is described. Detection limits of 1-5 ng/l and relative standard deviations of 6-10% at concentrations of 20 ng/l were obtained.

Pharmacokinetics of diazepam in the rat: influence of a carbon tetrachloride-induced hepatic injury.

The pharmacokinetics of diazepam in normal rats and in rats pretreated with carbon tetrachloride to induce hepatic cirrhosis (cirrhotic rats) was studied after intravenous and oral administration of the drug (4 mg/kg). Animals pretreated with this hepatotoxic agent showed a significant prolongation in the half-life of diazepam in plasma that is due more to an increase in volume of distribution rather than to a decrease in clearance. This study confirmed that diazepam was highly extracted by the rat liver and was not affected by the hepatotoxic agent, although there probably was a saturation of the activity of the cytochrome P450 enzyme when the drug was administered orally. Diazepam binds to plasma proteins to a high degree in both normal and cirrhotic rats; however, in the latter, a significant increase in the fraction of unbound drug in plasma was observed. Pretreatment of rats with carbon tetrachloride did not produce any change either in the distribution of diazepam into erythrocytes or in the disposition of the metabolite desmethyldiazepam.

Pharmacokinetics of diazepam in the rat: influence of an experimentally induced hepatic injury.

The aim of this study was to compare the pharmacokinetics of diazepam in normal rats and rats with a carbon tetrachloride-induced hepatic cirrhosis after intravenous and oral administration of the drug (4 mg/Kg). When animals are pretreated with this hepatotoxic agent, a significant prolongation in plasma half-life of diazepam is observed, due more to an increase in volume of distribution rather than to a decrease in clearance. Our findings confirm that diazepam is highly extracted by the liver of the rat. This parameter is not affected by the hepatotoxic agent, but probably there is a saturation of the hepatic enzyme activity when the drug is orally administered at the dose of 4 mg/Kg. Diazepam binds to a high degree to plasma proteins in normal and damaged rats, though in the last case a significant increase in the unbound fraction of drug in plasma is observed. Pretreatment of rats with Cl4C does not produce any change in distribution of diazepam into erythrocytes.