A vibrational spectroscopic study of the so-called ‘healing’ mineral papagoite CaCuAlSi2O6(OH)3

Papagoite is a silicate mineral named after an American Indian tribe and was used as a healing mineral. Papagoite CaCuAlSi2O6(OH)3 is a hydroxy mixed anion compound with both silicate and hydroxyl anions in the formula. The structural characterization of the mineral papagoite remains incomplete. Papagoite is a four-membered ring silicate with Cu2+ in square planar coordination. The intense sharp Raman band at 1053 cm−1 is assigned to the ν1 (A 1g) symmetric stretching vibration of the SiO4 units. The splitting of the ν3 vibrational mode offers support to the concept that the SiO4 tetrahedron in papagoite is strongly distorted. A very intense Raman band observed at 630 cm−1 with a shoulder at 644 cm−1 is assigned to the ν4 vibrational modes. Intense Raman bands at 419 and 460 cm−1 are attributed to the ν2 bending modes. Intense Raman bands at 3545 and 3573 cm−1 are assigned to the stretching vibrations of the OH units. Low-intensity Raman bands at 3368 and 3453 cm−1 are assigned to water stretching modes. It is suggested that the formula of papagoite is more likely to be CaCuAlSi2O6(OH)3 · xH2O. Hence, vibrational spectroscopy has been used to characterize the molecular structure of papagoite.

Tetraaquabis(3,5-dinitrobenzoato-kO')magnesium tetrahydrate

In the structure of the title compound, [Mg(C7H3N2O6)2(H2O)4] . 4H2O), the slightly distorted octahedral MgO6 coordination polyhedron comprises two trans-related carboxyl O-atom donors from mononodentate 3,5-dinitrobenzoate ligands, and four water molecules. The coordinated water molecules and the four water molecules of solvation give both intra- and inter-unit O-H...O hydrogen-bonding interactions with carboxyl, water and nitro O-atom acceptors, giving a three-dimensional structure.

A vibrational spectroscopic study of the phosphate mineral cyrilovite Na(Fe3+)3(PO4)2(OH)4·2(H2O) and in comparison with wardite

Vibrational spectroscopy enables subtle details of the molecular structure of cyrilovite to be determined. Single crystals of a pure phase from a Brazilian pegmatite were used. Cyrilovite is the Fe3+ member of the wardite group. The infrared and Raman spectroscopy were applied to compare the structure of cyrilovite with that of wardite. The Raman spectrum of cyrilovite in the 800–1400 cm−1 spectral range shows two intense bands at 992 and 1055 cm−1 assigned to the ν1View the MathML source symmetric stretching vibrations. A series of low intensity bands at 1105, 1136, 1177 and 1184 cm−1 are assigned to the ν3View the MathML source antisymmetric stretching modes. The infrared spectrum of cyrilovite in the 500–1300 cm−1 shows much greater complexity than the Raman spectrum. Strong infrared bands are found at 970 and 1007 cm−1 and are attributed to the ν1View the MathML source symmetric stretching mode. Raman bands are observed at 612 and 631 cm−1 and are assigned to the ν4 out of plane bending modes of the View the MathML source unit. In the 2600–3800 cm−1 spectral range, intense Raman bands for cyrilovite are found at 3328 and 3452 cm−1 with a broad shoulder at 3194 cm−1 and are assigned to OH stretching vibrations. Sharp infrared bands are observed at 3485 and 3538 cm−1. Raman spectroscopy complimented with infrared spectroscopy has enabled the structure of cyrilovite to be ascertained and compared with that of wardite.

SEM-EDX, Raman and infrared spectroscopic characterization of the phosphate mineral frondelite (Mn2+)(Fe3+)4(PO4)3(OH)5

We have analyzed a frondelite mineral sample from the Cigana mine, located in the municipality of Conselheiro Pena, a well-known pegmatite in Brazil. In the Cigana pegmatite, secondary phosphates, namely eosphorite, fairfieldite, fluorapatite, frondelite, gormanite, hureaulite, lithiophilite, reddingite and vivianite are common minerals in miarolitic cavities and in massive blocks after triphylite. The chemical formula was determined as (Mn0.68, Fe0.32)(Fe3+)3,72(PO4)3.17(OH)4.99. The structure of the mineral was assessed using vibrational spectroscopy. Bands attributed to the stretching and bending modes of PO4 3- and HOPO3 3- units were identified. The observation of multiple bands supports the concept of symmetry reduction of the phosphate anion in the frondelite structure. Sharp Raman and infrared bands at 3581 cm−1 is assigned to the OH stretching vibration. Broad Raman bands at 3063, 3529 and 3365 cm−1 are attributed to water stretching vibrational modes.

Experimental investigation of the governing parameters in the electrospinning of poly(3-hydroxybutyrate) scaffolds : structural characteristics of the pores

We sought to determine the impact of electrospinning parameters on a trustworthy criterion that could evidently improve the maximum applicability of fibrous scaffolds for tissue regeneration. We used an image analysis technique to elucidate the web permeability index (WPI) by modeling the formation of electrospun scaffolds. Poly(3-hydroxybutyrate) (P3HB) scaffolds were fabricated according to predetermined conditions of levels in a Taguchi orthogonal design. The material parameters were the polymer concentration, conductivity, and volatility of the solution. The processing parameters were the applied voltage and nozzle-to-collector distance. With a law to monitor the WPI values when the polymer concentration or the applied voltage was increased, the pore interconnectivity was decreased. The quality of the jet instability altered the pore numbers, areas, and other structural characteristics, all of which determined the scaffold porosity and aperture interconnectivity. An initial drastic increase was observed in the WPI values because of the chain entanglement phenomenon above a 6 wt % P3HB content. Although the solution mixture significantly (p < 0.05) changed the scaffold architectural characteristics as a function of the solution viscosity and surface tension, it had a minor impact on the WPI values. The solution mixture gained the third place of significance, and the distance was approved as the least important factor.

Kinetic energy of He atoms in liquid He-4-He-3 mixtures

Deep inelastic neutron scattering measurements on liquid 3He-4He mixtures in the normal phase have been performed on the VESUVIO spectrometer at the ISIS pulsed neutron source at exchanged wave vectors of about q≃120.0Å-1. The neutron Compton profiles J(y) of the mixtures were measured along the T=1.96K isotherm for 3He concentrations, x, ranging from 0.1 to 1.0 at saturated vapor pressures. Values of kinetic energies 〈T〉 of 3He and 4He atoms as a function of x, 〈T〉(x), were extracted from the second moment of J(y). The present determinations of 〈T〉(x) confirm previous experimental findings for both isotopes and, in the case of 3He, a substantial disagreement with theory is found. In particular 〈T〉(x) for the 3He atoms is found to be independent of concentration yielding a value 〈T〉3(x=0.1)≃12K, much lower than the value suggested by the most recent theoretical estimates of approximately 19 K.

Ureaplasma parvum serovar 3 multiple banded antigen size variation after chronic intra-amniotic infection/colonization

Ureaplasma species are the microorganisms most frequently associated with adverse pregnancy outcomes. The multiple banded antigen (MBA), a surface-exposed lipoprotein, is a key virulence factor of ureaplasmas. The MBA demonstrates size variation, which we have shown previously to be correlated with the severity of chorioamnion inflammation. We aimed to investigate U. parvum serovar 3 pathogenesis in vivo, using a sheep model, by investigating: MBA variation after long term (chronic) and short term (acute) durations of in utero ureaplasma infections, and the severity of chorioamnionitis and inflammation in other fetal tissues. Inocula of 2x107 colony-forming-units (CFU) of U. parvum serovar 3 (Up) or media controls (C) were injected intra-amniotically into pregnant ewes at one of three time points: day 55 (69d Up, n=8; C69, n=4); day 117 (7d Up, n=8; C7, n=2); and day 121 (3d Up, n=8; C3, n=2) of gestation (term=145-150d). At day 124, preterm fetuses were delivered surgically. Samples of chorioamnion, fetal lung, and umbilical cord were: (i) snap frozen for subsequent ureaplasma culture, and (ii) fixed, embedded, sectioned and stained by haematoxylin and eosin stain for histological analysis. Selected fetal lung clinical ureaplasma isolates were cloned and filtered to obtain cultures from a single CFU. Passage 1 and clone 2 ureaplasma cultures were tested by western blot to demonstrate MBA variation. In acute durations of ureaplasma infection no MBA variants (3d Up) or very few MBA variants (7d Up) were present when compared to the original inoculum. However, numerous MBA size variants were generated in vivo (alike within contiguous tissues, amniotic fluid and fetal lung, but different variants were present within chorioamnion), during chronic, 69d exposure to ureaplasma infection. For the first time we have shown that the degree of ureaplasma MBA variation in vivo increased with the duration of gestation.

Effects of chronic intra-amniotic Ureaplasma parvum (serovar 3 and 6) colonization in the ovine fetus

Background: We have developed a sheep model of intrauterine ureaplasma infection. We aimed to examine the capability of ureaplasmas in the amniotic fluid to infect the fetus and alter fetal development...

Reply - Malnutrition and its impact on cost of hospitalization, length of stay, readmission and 3-year mortality

Dear Editor We thank Dr Klek for his interest in our article and giving us the opportunity to clarify our study and share our thoughts. Our study looks at the prevalence of malnutrition in an acute tertiary hospital and tracked the outcomes prospectively.1 There are a number of reasons why we chose Subjective Global Assessment (SGA) to determine the nutritional status of patients. Firstly, we took the view that nutrition assessment tools should be used to determine nutrition status and diagnose presence and severity of malnutrition; whereas the purpose of nutrition screening tools are to identify individuals who are at risk of malnutrition. Nutritional assessment rather than screening should be used as the basis for planning and evaluating nutrition interventions for those diagnosed with malnutrition. Secondly, Subjective Global Assessment (SGA) has been well accepted and validated as an assessment tool to diagnose the presence and severity of malnutrition in clinical practice.2, 3 It has been used in many studies as a valid prognostic indicator of a range of nutritional and clinical outcomes.4, 5, 6 On the other hand, Malnutrition Universal Screening Tool (MUST)7 and Nutrition Risk Screening 2002 (NRS 2002)8 have been established as screening rather than assessment tools.

A computationally effective alternating direction method for the space and time fractional Bloch–Torrey equation in 3-D

The space and time fractional Bloch–Torrey equation (ST-FBTE) has been used to study anomalous diffusion in the human brain. Numerical methods for solving ST-FBTE in three-dimensions are computationally demanding. In this paper, we propose a computationally effective fractional alternating direction method (FADM) to overcome this problem. We consider ST-FBTE on a finite domain where the time and space derivatives are replaced by the Caputo–Djrbashian and the sequential Riesz fractional derivatives, respectively. The stability and convergence properties of the FADM are discussed. Finally, some numerical results for ST-FBTE are given to confirm our theoretical findings.

Improved estimates of percolation and anisotropic permeability from 3-D X-ray microtomography using stochastic analyses and visualization

X-ray microtomography (micro-CT) with micron resolution enables new ways of characterizing microstructures and opens pathways for forward calculations of multiscale rock properties. A quantitative characterization of the microstructure is the first step in this challenge. We developed a new approach to extract scale-dependent characteristics of porosity, percolation, and anisotropic permeability from 3-D microstructural models of rocks. The Hoshen-Kopelman algorithm of percolation theory is employed for a standard percolation analysis. The anisotropy of permeability is calculated by means of the star volume distribution approach. The local porosity distribution and local percolation probability are obtained by using the local porosity theory. Additionally, the local anisotropy distribution is defined and analyzed through two empirical probability density functions, the isotropy index and the elongation index. For such a high-resolution data set, the typical data sizes of the CT images are on the order of gigabytes to tens of gigabytes; thus an extremely large number of calculations are required. To resolve this large memory problem parallelization in OpenMP was used to optimally harness the shared memory infrastructure on cache coherent Non-Uniform Memory Access architecture machines such as the iVEC SGI Altix 3700Bx2 Supercomputer. We see adequate visualization of the results as an important element in this first pioneering study.

The relationship between hip abductor muscle strength and magnitude of pelvic drop following a 3 week strengthening protocol in non-specific low back pain patients.

Purpose: To examine the relationship between hip abductor muscle (HABD) strength and the magnitude of pelvic drop (MPD) for patients with non-specific low back pain (NSLBP) and controls (CON) prior to and following a 3-week HABD strengthening protocol. At baseline, we hypothesized that NSLBP patients would exhibit reduced HABD strength and greater MPD compared to CON. Following the protocol, we hypothesized that strength would increase and MPD would decrease. Relevance: The Trendelenburg test (TT) is a common clinical test used to examine the ability of the HABD to maintain horizontal pelvic position during single limb stance. However, no study has specifically tested this theory. Moreover, no study has investigated the relationship between HABD strength and pelvic motion during walking or tested whether increased HABD strength would reduce the MPD. Methods: Quasi-experimental with 3-week exercise intervention. Fifteen NSLBP patients (32.5yrs,range 21-51yrs; VAS baseline: 5.3cm) and 10 CON (29.5yrs,range 22-47yrs) were recruited. Isometric HABD strength was measured using a force dynamometer and the average of three maximal voluntary contractions were normalized to body mass (N/kg). Two-dimensional MPD (degrees) was measured using a 60 Hz camera and was derived from two retroreflective-markers placed on the posterior superior iliac spines. MPD was measured while performing the static TT and while walking and averaged over 10 consecutive footfalls. NSLBP patients completed a 3-week HABD strengthening protocol consisting of 2 open-kinetic-chain exercises then all measures were repeated. Non-parametric analysis was used for group comparisons and correlation analysis. Results: At baseline, the NSLBP patients demonstrated 31% reduced HABD strength (mean=6.6 N/kg) compared to CON (mean=9.5 N/kg: p=0.03) and no significant differences in maximal pelvic frontal plane excursion while walking (NSLBP:mean=8.1°, CON:mean=7.1°: p=0.72). No significant correlations were measured between left HABD strength and right MPD (r=-0.37, p=0.11), or between right HABD strength and left MPD (r=-0.04, p=0.84) while performing the static TT. Following the 3-week strengthening protocol, NSLBP patients demonstrated a 12% improvement in strength (Post:mean=7.4 N/kg: p=0.02), a reduction in pain (VAS followup: 2.8cm), but no significant decreases in MPD while walking (p=0.92). Conclusions: NSLBP patients demonstrated reduced HABD strength at baseline and were able to increase strength and reduce pain in a 3-week period. However, despite increases in HABD strength, the NSLBP group exhibited similar MPD motion during the static TT and while walking compared to baseline and controls. Implications: The results suggest that the HABD alone may not be primarily responsible for controlling a horizontal pelvic position during static and dynamic conditions. Increasing the strength of the hip abductors resulted in a reduction of pain in NSLBP patients providing evidence for further research to identify specific musculature responsible for controlling pelvic motion.

2-[(3,3-Dimethylindolin-2-ylidene)methyl]-4-[(3,3-dimethyl-3H-indol-1-ium-2-yl)methylidene]-3-oxocyclobut-1-en-1-olate chloroform disolvate

In the title squaraine dye solvate, C26H24N2O2·2CHCl3, the dye molecule is essentially planar, except for the methyl groups, having a maximum deviation over the 26-membered delocalized bond system of 0.060 (2) Å. It possesses crystallographic twofold rotational symmetry with the indole ring systems adopting a syn conformation. The molecular structure features intramolecular N-HO hydrogen bonds enclosing conjoint S7 ring motifs about one of the dioxocyclobutene O atoms, while the two chloroform solvent molecules are linked to the second O atom through C-HO hydrogen bonds.

Hydrogen bonding in two ammonium salts of 5-sulfosalicylic acid : ammonium 3-carboxy-4-hydroxybenzenesulfonate monohydrate and triammonium 3-carboxy-4-hydroxybenzenesulfonate 3-carboxylato-4-hydroxybenzenesulfonate

The structures of two ammonium salts of 3-carboxy-4-hydroxybenzenesulfonic acid (5-sulfosalicylic acid, 5-SSA) have been determined at 200 K. In the 1:1 hydrated salt, ammonium 3-carboxy-4-hydroxybenzenesulfonate monohydrate, NH4+·C7H5O6S-·H2O, (I), the 5-SSA- monoanions give two types of head-to-tail laterally linked cyclic hydrogen-bonding associations, both with graph-set R44(20). The first involves both carboxylic acid O-HOwater and water O-HOsulfonate hydrogen bonds at one end, and ammonium N-HOsulfonate and N-HOcarboxy hydrogen bonds at the other. The second association is centrosymmetric, with end linkages through water O-HOsulfonate hydrogen bonds. These conjoined units form stacks down c and are extended into a three-dimensional framework structure through N-HO and water O-HO hydrogen bonds to sulfonate O-atom acceptors. Anhydrous triammonium 3-carboxy-4-hydroxybenzenesulfonate 3-carboxylato-4-hydroxybenzenesulfonate, 3NH4+·C7H4O6S2-·C7H5O6S-, (II), is unusual, having both dianionic 5-SSA2- and monoanionic 5-SSA- species. These are linked by a carboxylic acid O-HO hydrogen bond and, together with the three ammonium cations (two on general sites and the third comprising two independent half-cations lying on crystallographic twofold rotation axes), give a pseudo-centrosymmetric asymmetric unit. Cation-anion hydrogen bonding within this layered unit involves a cyclic R33(8) association which, together with extensive peripheral N-HO hydrogen bonding involving both sulfonate and carboxy/carboxylate acceptors, gives a three-dimensional framework structure. This work further demonstrates the utility of the 5-SSA- monoanion for the generation of stable hydrogen-bonded crystalline materials, and provides the structure of a dianionic 5-SSA2- species of which there are only a few examples in the crystallographic literature.