Uranium assay and trace element analysis of the fourth collaborative material exercise samples by the modified Davies-Gray method and the ICP-MS/OES techniques

Journal of Radioanalytical and Nuclear Chemistry - An international group of laboratories participating in CMX-4 subjected three samples to comparative nuclear forensic analysis using uranium assay...     

Quantification of lithium at ppm level in geological samples using nuclear reaction analysis

Journal of Radioanalytical and Nuclear Chemistry - Proton-induced reaction (p,α) is one type of nuclear reaction analysis (NRA) suitable especially for light element quantification....     

The Site‐Assembly Determines Catalytic Activity of Nanoparticles

Heterogeneous catalysts are often designed as metal nanoparticles supported on oxide surfaces. Here, the relation between particle morphology and reaction kinetics is investigated by scaling relation kinetic Monte Carlo simulations using CO oxidation over Pt nanoparticles as a model reaction. We find that different particle morphologies result in vastly different catalytic activities. The activity is strongly affected by kinetic couplings between sites, and a wide site distribution generally enhances the activity. The present study highlights the role of site‐assemblies as a concept that, in addition to isolated active sites, can be used to understand catalytic reactions over nanoparticles.     

Hydrophilic interaction chromatography using amino and silica columns for the determination of polar pharmaceuticals and impurities

Hydrophilic interaction chromatography (HILIC) is described as a useful alternative to reversed-phase chromatography for applications involving polar compounds. In the HILIC mode, an aqueous-organic mobile phase is used with a polar stationary phase to provide normal-phase retention behavior. Silica and amino columns with aqueous-acetonitrile mobile phases offer potential for use in the HILIC mode. An examination of the retention and separation of several pyrimidines, purines, and amides on silica and amino columns from three manufacturers revealed that mobile phases should contain a buffer or acid for pH control to achieve similar and reproducible results among columns from different sources. Amino columns may also be used in an anion-exchange mode, which provides an advantage for some applications. In some cases, silica can provide different selectivity and better separation than an amino column. Example applications include: low-molecular-mass organic acids and amides as impurities in non-polar drug substances, 5-fluorouracil in 5-fluorocytosine, guanine in acyclovir, and different selectivity for polar basic compounds compared to an ion-pairing system.     

Oscillatory dynamics protect enzymes and possibly cells against toxic substances

We have used the oscillating peroxidase-oxidase (PO) reaction as a model system to study how oscillatory dynamics may affect the influence of toxic reaction intermediates on enzyme stability. In the peroxidase-oxidase reaction reactive intermediates, such as hydrogen peroxide, superoxide, and hydroxyl radical are formed. Such intermediates inactivate many cellular macromolecules such as proteins and nucleic acids. These reaction intermediates also react with peroxidase itself to form an inactive enzyme. The fact that the PO reaction shows bistability between an oscillatory and a steady state gives us a unique possibility to compare such inactivation when the system is in one of these two states. We show that inactivation of peroxidase is slower when the system is in an oscillatory state, and using numerical simulations we provide evidence that oscillatory dynamics lower the average concentration of the reactive intermediates.     

N‐Z‐Pro–d‐Leu using synchrotron radiation data from a very small crystal

The crystal structure of the neuroactive artificial dipeptide N‐­benzyl­oxy­carbonylprolyl‐d ‐leucine, C₁₉H₂₆N₂O₅, was solved using synchrotron radiation data collected on a very small crystal (20 × 20 × 380 μm). The mol­ecules form hydrogen‐bonded 2₁ helices. The acid carbonyl group does not participate in strong hydrogen bonds. This is interpreted as a consequence of close‐packing requirements.     

UnyLinker dimer impurity characterization and process improvement

Herein, we describe the isolation and characterization of a UnyLinker dimer which, if left uncontrolled, can become incorporated in oligonucleotide products. The dimer is formed as a result of an unusual intermolecular osmium-catalyzed etherification. We demonstrate that by simply replacing H₂O₂ as the co-oxidant with NMO, none of the UnyLinker dimer impurity is formed.     

Detection of the hydrogen-bond stretching mode in the low-frequency Raman spectrum of catechol and catechol-D2

Low-frequency Raman spectra of catechol (1,2-dihydroxybenzene) and catechol-d₂ have been measured at 130 K. The stretching mode of the intermolecular hydrogen bond, ν_σ, has been assigned at 187 and 184 cm^?1, respectively. A short discussion of this assignment and its implications with respect to the previously reported guaiacol (2-methoxyphenol) spectra is presented.     

Optimal Inventory Policies with Service-Level Constraints

In a practical situation it is often difficult to determine the value of the shortage costs for use in in ventory-control systems. However, in cost-minimization problems including service-level constraints, shortage costs are implicitly prevailing. With the purpose of exploring these relations, a continuous review (Q, r) stock-control system is considered, where the order points and lot sizes are computed simultaneously. Instead of explicitly expressing the shortage cost in the objective function, it is taken into consideration through a service-level constraint. The shadow price of this constraint can in some sense be interpreted as the shortage cost corresponding to the requested service level. By changing the value of the service level, interesting relations between shortage costs and service levels can be viewed for different sets of other inventory parameters. In order to investigate the sensitivity for probabilistic variations in the input data, two different probability distributions are used to describe the lead-time demand.     

Diagnostics and rubrics for assessing learning across the computational science curriculum

We describe our experiences with learning assessment in a new computational science program. We report on the development and pilot testing of assessment tools in both core and cognate courses. Specifically, we detail a diagnostic assessment that predicted success in our introductory computational science course with reasonable reliability; we give an account of our use of an existing assessment tool to investigate how introducing computational thinking in a cognate course influences learning of the traditional course material; and we discuss rubric development for project evaluation.