Search results for "cbs"
showing 10 items of 24 documents
A modified culture medium for improved isolation of marine vibrios
2019
Abstract Marine Vibrio members are of great interest for both ecological and biotechnological research, which often relies on their isolation. Whereas many efforts have been made for the detection of food‐borne pathogenic species, much less is known about the performances of standard culture media toward environmental vibrios. We show that the isolation/enumeration of marine vibrios using thiosulfate‐citrate‐bile salts‐sucrose agar (TCBS) as selective medium may be hampered by the variable adaptability of different taxa to the medium, which may result even in isolation failure and/or in substantial total count underestimation. We propose a modified TCBS as isolation medium, adjusted for mar…
From CCSD(T)/aug‐cc‐pVTZ‐J to CCSD(T) complete basis set limit isotropic nuclear magnetic shieldings via affordable DFT/CBS calculations
2011
It is shown that a linear correlation exists between nuclear shielding constants for nine small inorganic and organic molecules (N2, CO, CO2, NH3, CH4, C2H2, C2H4, C2H6 and C6H6) calculated with 47 methods (42 DFT methods, RHF, MP2, SOPPA, SOPPA(CCSD), CCSD(T)) and the aug‐cc‐pVTZ‐J basis set and corresponding complete basis set results, estimated from calculations with the family of polarization‐consistent pcS‐n basis sets. This implies that the remaining basis set error of the aug‐cc‐pVTZ‐J basis set is very similar in DFT and CCSD(T) calculations. As the aug‐cc‐pVTZ‐J basis set is significantly smaller, CCSD(T)/aug‐cc‐pVTZ‐J calculations allow in combination with affordable DFT/pcS‐n com…
Optimization of large-volume injection for the determination of polychlorinated biphenyls in children's fast-food menus by low-resolution mass spectr…
2008
International audience; This study includes the determination of five indicator polychlorinated biphenyls (PCBs) (52, 101, 153, 138, and 180), six non-ortho PCBs (35, 80, 81, 77, 126, and 169), and two mono-ortho PCBs (28 and 118) in fast food for children. A freeze-dried sample of 10 g is extracted by using pressurized n-hexane in two 5 min cycles at 120 degrees C and 100 mbar. Fatty extracts were cleaned up by means of acetonitrile/n-hexane partitioning and gel-permeation chromatography. The fractionation of non-ortho, mono-ortho, and indicator PCBs was made on graphitized carbon solid-phase extraction cartridges by using n-hexane, n-hexane/toluene (99:1, v/v), and toluene as elution solv…
Predicting the structure and vibrational frequencies of ethylene using harmonic and anharmonic approaches at the Kohn–Sham complete basis set limit
2016
In this work, regular convergence patterns of the structural, harmonic, and VPT2-calculated anharmonic vibrational parameters of ethylene towards the Kohn–Sham complete basis set (KS CBS) limit are demonstrated for the first time. The performance of the VPT2 scheme implemented using density functional theory (DFT-BLYP and DFT-B3LYP) in combination with two Pople basis sets (6-311++G** and 6-311++G(3df,2pd)), the polarization-consistent basis sets pc-n, aug-pc-n, and pcseg-n (n = 0, 1, 2, 3, 4), and the correlation-consistent basis sets cc-pVXZ and aug-cc-pVXZ (X = D, T, Q, 5, 6) was tested. The BLYP-calculated harmonic frequencies were found to be markedly closer than the B3LYP-calculated h…
Reliable clinical assessment of stroke patients' postural control and development of physiotherapy in stroke rehabilitation
2007
The main goal of the long-standing clinical research project in the district of East-Savo was to develop an active role in physiotherapy for patients with stroke. A novel assessment instrument, the Postural Control and Balance for Stroke (PCBS) test, was developed side by side with the activating treatment. Present physiotherapy for stroke patients the emphasis is on the physiotherapist’s role, leaving no room for independent participation by the patient. In clinical work there are no systematically used methods either for the evaluation or follow-up of functional capacity, or for balance in stroke patients. This thesis includes reliability and validity studies of the Postural Control and B…
Complete basis set prediction of methanol isotropic nuclear magnetic shieldings and indirect nuclear spin–spin coupling constants (SSCC) using polari…
2009
Efficient B3LYP and BHandH density functionals were used to estimate methanol's nuclear magnetic isotropic shieldings and spin–spin coupling constants in the basis set limit. Polarization‐consistent pcS‐n and pcJ‐n (n = 0, 1, 2, 3 and 4), and segmented contracted XZP, where X = D, T, Q and 5, basis sets were used and the results fitted with simple mathematical formulas. The performance of the methods was assessed from comparison with experiment and higher level calculations. 1J(CH) and 3J(HH) values were determined from very diluted solutions in deuterochloroform and compared with theoretical predictions. The agreement between complete basis set (CBS) density functional theory (DFT) predict…
Acceso a la innovación farmacéutica en cáncer. Análisis sistemático
2022
Los precios de los fármacos oncológicos están creciendo de manera muy pronunciada y junto a un aumento considerable de la incidencia de esta patología, hacen que sea necesario abordar el tema de la asequibilidad, equidad y calidad del cuidado de la salud en cáncer si no queremos que los diferentes sistemas nacionales de salud entren en bancarrota. Se han generado muchas iniciativas cuyo objetivo es evaluar el beneficio clínico de las intervenciones y así, se financien aquellas intervenciones que aporten un mayor valor tanto para los pacientes oncológicos como para la sociedad en general. Esta tesis realiza un análisis de las diferentes herramientas e iniciativas puestas en marcha por los si…
Toxicological Profile of Ultrapure 2,2´,3,4,4´,5,5´-Heptachlorbiphenyl (PCB 180) in Adult Rats
2014
PCB 180 is a persistent non-dioxin-like polychlorinated biphenyl (NDL-PCB) abundantly present in food and the environment. Risk characterization of NDL-PCBs is confounded by the presence of highly potent dioxin-like impurities. We used ultrapure PCB 180 to characterize its toxicity profile in a 28-day repeat dose toxicity study in young adult rats extended to cover endocrine and behavioral effects. Using a loading dose/maintenance dose regimen, groups of 5 males and 5 females were given total doses of 0, 3, 10, 30, 100, 300, 1000 or 1700 mg PCB 180/kg body weight by gavage. Dose-responses were analyzed using benchmark dose modeling based on dose and adipose tissue PCB concentrations. Body w…
Convergence of nuclear magnetic shieldings and one‐bond 1J(11 B 1H) indirect spin–spin coupling constants in small boron molecules
2018
Self‐consistent field Hartree–Fock (SCF‐HF), density functional theory (B3LYP, KT1, KT2, and KT3), and coupled‐cluster calculations of the nuclear magnetic shielding constants of BH and BH3 molecules have been conducted to characterize the convergence of individual results obtained with correlation‐ and polarization‐consistent basis sets. The individual 11B and 1H NMR parameters were estimated in the complete basis set limit and compared with benchmark literature results. The SCF‐HF and density functional theory B3LYP predicted boron shieldings and shielding anisotropies of BH significantly differed from the results obtained by coupled‐cluster with single, double, and perturbative treatment…
Effects of activated carbon ageing in three PCB contaminated sediments: Sorption efficiency and secondary effects on Lumbriculus variegatus.
2015
The sorption efficiency and possible secondary effects of activated carbon (AC) (o 63-200 μm) was studied with Lumbriculus variegatus in three PCB contaminated sediments applying long AC-sediment contact time (3 years). AC amendment efficiently reduced PCB bioavailability as determined with both, L. variegatus bioaccumulation test and passive samplers. However, dose related secondary effects of AC on egestion rate and biomass were observed (applied doses 0.25% and 2.5% sediment dry weight). The sorption capacity and secondary effects remained similar when the experiments were repeated after three years of AC-sediment contact time. Further, transmission electron microscopy (TEM) samples reve…