Solid phase extraction coupled to liquid chromatography-tandem mass spectrometry analysis of sulfonamides, tetracyclines, analgesics and hormones in surface water and wastewater in Luxembourg

In the early 1990s different studies highlighted the relationship between pharmaceuticals, human health and the environment. Among the emerging contaminants, antibiotics are obviously of high concern, because of their potential for inducing antibiotic resistance. In addition, natural and synthetic hormones are relevant because of their potential endocrine-disrupting effects on wildlife. This investigation focuses on the analysis of four classes of veterinary and human pharmaceuticals (sulfonamides, tetracyclines, analgesics and hormones) in surface water and wastewater in Luxembourg. The selected eleven pharmaceuticals include four sulfonamides (sulfathiazole, sulfamethoxazole, sulfadimethoxine and sulfamethazine), two tetracyclines (tetracycline and oxytetracycline), two analgesics (ibuprofen and diclofenac), and three hormones (2 naturals, estrone and β-estradiol, and a synthetic one, 17-α-ethinyl estradiol). The most innovative parts of this study are the simultaneous extraction of the above-mentioned pharmaceuticals as well as tracking their behaviour during flood events in a small river catchment. The method includes pre-concentration by solid phase extraction using Oasis® HLB (Hydrophilic Lipophilic Balance) which gave superior results compared to Chromabond® C-18EC, Chromabond® EASY and Bond Elut® PLEXA cartridges, also evaluated in this investigation. The analysis of the investigated pharmaceutical compounds is carried out by high performance liquid chromatography coupled to a triple quadrupole mass spectrometer. The limits of quantification were 1 ng L^− 1, except for β-estradiol (2 ng L^− 1) and 17-α-ethinyl estradiol (6 ng L^− 1). Recovery rates range from 70 to 94%, with relative standard deviations between 4 and 19%. Application of this method to river concentration and flood events revealed high concentrations of ibuprofen (10-4000 ng L^− 1), with highest levels during flood events, while concentrations of estrogens (1-240 ng L^− 1) and sulfonamides (1-20 ng L^− 1) were comparatively low.     

The molecular basis for A-site mutations conferring aminoglycoside resistance: relationship between ribosomal susceptibility and X-ray crystal structures

Aminoglycoside antibiotics target the 16S ribosomal RNA (rRNA) bacterial A site and induce misreading of the genetic code. Point mutations of the ribosomal A site may confer resistance to aminoglycoside antibiotics. The influence of bacterial mutations (introduced by site-directed mutagenesis) on ribosomal drug susceptibility was investigated in vivo by determination of minimal inhibitory concentrations. To determine the origin of the various resistance phenotypes at a molecular level, the in vivo results were compared with the previously published crystal structures of paromomycin, tobramycin, and geneticin bound to oligonucleotides containing the minimal A site. Two regions appear crucial for binding in the A site: the single adenine residue at position 1408 and the non-Watson-Crick U1406.U1495 pair. The effects of mutations at those positions are modulated by the nature of the substituent at position 6' (either hydroxy or ammonium group) on ring I, by the number of positive charges on the antibiotic, and by the linkage between rings I and III (either 4,5 or 4,6). In particular, the analysis demonstrates: 1) that the C1409-G1491 to A1409-U1491 polymorphism (observed in 15 % of bacteria) is not associated with resistance, which indicates that it does not affect the stacking of ring I on residue 1491, 2) that the high-level resistance to 6'-NH3+ aminoglycosides exhibited by the A1408G mutation most probably results from the inability of ring I forming a pseudo base pair with G1408, which prevents its insertion inside the A site helix, and 3) that mutations of the uracil residues forming the U1406.U1495 pair either to cytosine or to adenine residues mostly confer low to moderate levels of drug resistance, whereas the U1406C/U1495A double mutation confers high-level resistance (except for neomycin), which suggests that aminoglycoside binding to the wild-type A site and its functional consequences strongly depend on a particular geometry of the U1406.U1495 pair. The relationships between the resistance phenotypes observed in vivo and the interactions described at the molecular level define the biological importance of the different structural interactions observed by X-ray crystallography studies.     

Volume MLS ray casting

The method of Moving Least Squares (MLS) is a popular framework for reconstructing continuous functions from scattered data due to its rich mathematical properties and well-understood theoretical foundations. This paper applies MLS to volume rendering, providing a unified mathematical framework for ray casting of scalar data stored over regular as well as irregular grids. We use the MLS reconstruction to render smooth isosurfaces and to compute accurate derivatives for high-quality shading effects. We also present a novel, adaptive preintegration scheme to improve the efficiency of the ray casting algorithm by reducing the overall number of function evaluations, and an efficient implementation of our framework exploiting modern graphics hardware. The resulting system enables high-quality volume integration and shaded isosurface rendering for regular and irregular volume data.     

Bird's‐Eye ‐ Large‐Scale Visual Analytics of City Dynamics using Social Location Data

The analysis of behavioral city dynamics, such as temporal patterns of visited places and citizens' mobility routines, is an essential task for urban and transportation planning. Social media applications such as Foursquare and Twitter provide access to large‐scale and up‐to‐date dynamic movement data that not only help to understand the social life and pulse of a city but also to maintain and improve urban infrastructure. However, the fast growth rate of this data poses challenges for conventional methods to provide up‐to‐date, flexible analysis. Therefore, planning authorities barely consider it. We present a system and design study to leverage social media data that assist urban and transportation planners to achieve better monitoring and analysis of city dynamics such as visited places and mobility patterns in large metropolitan areas. We conducted a goal‐and‐task analysis with urban planning experts. To address these goals, we designed a system with a scalable data monitoring back‐end and an interactive visual analytics interface. The monitoring component uses intelligent pre‐aggregation to allow dynamic queries in near real‐time. The visual analytics interface leverages unsupervised learning to reveal clusters, routines, and unusual behavior in massive data, allowing to understand patterns in time and space. We evaluated our approach based on a qualitative user study with urban planning experts which demonstrates that intuitive integration of advanced analytical tools with visual interfaces is pivotal in making behavioral city dynamics accessible to practitioners. Our interviews also revealed areas for future research.     

Clinical results of primary intramedullary osteosynthesis with the unreamed AO/ASIF tibial intramedullary nail of open tibial shaft fractures

From 04/91 to 06/96 sixty-nine open fractures of the tibia were primarily treated on the day of the accident with unreamed nailing (UTN, Synthese). The distributions of fracture type according to the AO classification and of soft tissue injury according to Gustilo were as follows: fracture type: A: 28%, B: 52%, C: 20%; soft tissue injury: I: 30%, II: 28%, IIIA: 12%, IIIB: 12%, IIIC: 6%. Of the 65 fractures assessed 46 (71%) healed within 18 weeks without secondary intervention. There was delayed healing in three fractures requiring secondary conversion to reamed nailing. Eight fractures (12%) developed pseudarthrosis of which five (8%) healed uneventfully. Deep infections was manifest in four fractures (6%). Three of these infections developed after secondary intervention to treat pseudarthrosis. Seven of the eight pseudarthroses and three of the four infections healed eventually. Revision procedures were necessary in 11 patients (17%) to deal with disturbed fracture healing or infection (10 reamed nailing procedures, three cancellous bone grafts, and one of each of the following: sequestrectomy, fibular osteotomy, plate fixation, external fixator, monorail procedure). The results show that the same good infection rates were achieved for the UTN as for the external fixator. The advantages of the UTN are, however, a lesser need for secondary intervention and greater patient comfort. Therefore, we find the UTN to be a good alternative to the external fixator in the treatment of open fractures with severe soft tissue damage.     

A dynamical formalism for unrooted systems of rigid bodies

Summary This paper presents a general formalism for the dynamics ofunrooted systems (=systems without kinematical coupling to a Galilean frame). Starting point are Lagrange's equations in ordered form. A set of points, themain points — introduced by O. Fischer hundred years ago- and a fictious body, theaugmented generalized body, permit to separate the translation of the mass center from the motion in the other coordinates. The basic idea is to break up the virtual velocity of a particle into component velocities that can be readily expressed in algebraic form. This allows, after some tensor-algebraic manipulations, an elegant representation ofall inertia coefficents as a linear function ofone kind of tensor, namely thebasic kinetic tensor. Newglobal inertia tensors (GITs), a generalization of those introduced by M. Fayet, are defined. They allow to separate geometry from affine geometry. GITs of order zero are shown to be ageneralization of the reduced mass. A recursive method is presented for efficent formulation of GITs of order one and two. It is also briefly indicated how rooted systems can be interpreted as a special case of rooted ones. A new formula to compute generalized forces due to a nonhomogeneous Newtonian force field is proposed. Results for rooted trees are reviewed as far as they are necessary for the purposes of this paper. The whole method translates conveniently into efficent computer codes.