A Near-infrared and Raman spectroscopic study of the mineral richelsdorfite Ca2Cu5Sb[Cl|(OH)6|(AsO4)4]•6H2O

Raman spectroscopy has enabled insights into the molecular structure of the richelsdorfite Ca2Cu5Sb[Cl|(OH)6|(AsO4)4]·6H2O. This mineral is based upon the incorporation of arsenate or phosphate with chloride anion into the structure and as a consequence the spectra reflect the bands attributable to these anions, namely arsenate or phosphate and chloride. The richelsdorfite Raman spectrum reflects the spectrum of the arsenate anion and consists of ν1 at 849, ν2 at 344 cm−1, ν3 at 835 and ν4 at 546 and 498 cm−1. A band at 268 cm−1 is attributed to CuO stretching vibration. Low wavenumber bands at 185 and 144 cm−1 may be assigned to CuCl TO/LO optic vibrations.

Risk factor analysis and spatiotemporal CART model of cryptosporidiosis in Queensland, Australia

Background: It remains unclear whether it is possible to develop a spatiotemporal epidemic prediction model for cryptosporidiosis disease. This paper examined the impact of social economic and weather factors on cryptosporidiosis and explored the possibility of developing such a model using social economic and weather data in Queensland, Australia. ----- ----- Methods: Data on weather variables, notified cryptosporidiosis cases and social economic factors in Queensland were supplied by the Australian Bureau of Meteorology, Queensland Department of Health, and Australian Bureau of Statistics, respectively. Three-stage spatiotemporal classification and regression tree (CART) models were developed to examine the association between social economic and weather factors and monthly incidence of cryptosporidiosis in Queensland, Australia. The spatiotemporal CART model was used for predicting the outbreak of cryptosporidiosis in Queensland, Australia. ----- ----- Results: The results of the classification tree model (with incidence rates defined as binary presence/absence) showed that there was an 87% chance of an occurrence of cryptosporidiosis in a local government area (LGA) if the socio-economic index for the area (SEIFA) exceeded 1021, while the results of regression tree model (based on non-zero incidence rates) show when SEIFA was between 892 and 945, and temperature exceeded 32°C, the relative risk (RR) of cryptosporidiosis was 3.9 (mean morbidity: 390.6/100,000, standard deviation (SD): 310.5), compared to monthly average incidence of cryptosporidiosis. When SEIFA was less than 892 the RR of cryptosporidiosis was 4.3 (mean morbidity: 426.8/100,000, SD: 319.2). A prediction map for the cryptosporidiosis outbreak was made according to the outputs of spatiotemporal CART models. ----- ----- Conclusions: The results of this study suggest that spatiotemporal CART models based on social economic and weather variables can be used for predicting the outbreak of cryptosporidiosis in Queensland, Australia.

Cancer-related symptom clusters for symptom management in outpatients after commencing adjuvant chemotherapy, at 6 months, and 12 months

Goals of work: The aim of this secondary data analysis was to investigate symptom clusters over time for symptom management of a patient group after commencing adjuvant chemotherapy. Materials and methods: A prospective longitudinal study of 219 cancer outpatients conducted within 1 month of commencing chemotherapy (T1), 6 months (T2), and 12 months (T3) later. Patients' distress levels were assessed for 42 physical symptoms on a clinician-modified Rotterdam Symptom Checklist. Symptom clusters were identified in exploratory factor analyses at each time. Symptom inclusion in clusters was determined from structure coefficients. Symptoms could be associated with multiple clusters. Stability over time was determined from symptom cluster composition and the proportion of symptoms in the initial symptom clusters replicated at later times. Main results Fatigue and daytime sleepiness were the most prevalent distressing symptoms over time. The median number of concurrent distressing symptoms approximated 7, over time. Five consistent clusters were identified at T1, 2, and T3. An additional two clusters were identified at 12 months, possibly due to less variation in distress levels. Weakness and fatigue were each associated with two, four, and five symptom clusters at T1, T2, and T3, respectively, potentially suggesting different causal mechanisms. Conclusion: Stability is a necessary attribute of symptom clusters, but definitional clarification is required. We propose that a core set of concurrent symptoms identifies each symptom cluster, signifying a common cause. Additional related symptoms may be included over time. Further longitudinal investigation is required to identify symptom clusters and the underlying causes.

2-(4-Aminophenyl)-1-phenyldiazenium 2,4,6-trinitrophenolate

In the structure of the title salt, C12H12N3+ C6H2N3O7-, the diazenyl group of the 4-(phenyldiazenyl)aniline molecule is protonated and forms a hydrogen bond with the phenolate O acceptor of the picrate anion. Structure extension occurs through two symmetrical inter-ion three-centre amine N---H...O,O'(nitro) hydrogen-bonding associations [graph set R2/1(4)] giving a convoluted two-dimensional network structure.

2,4,6-Trinitro-N-[4-(phenyldiazenyl)phenyl)phenyl]aniline

The title compound, C18H12N6O6 was prepared from the reaction of 4-(phenyldiazenyl)aniline (aniline yellow) with picrylsulfonic acid. The dihedral angle formed by the two benzene rings of the diphenyldiazenyl ring system 6.55(13)deg. and that formed by the rings of the picrate-aniline ring system is 48.76(12)deg. The molecule contains an intramolecular aniline-nitro N-H...O hydrogen bond.

Predicting mothers’ decisions to introduce complementary feeding at 6 months : an investigation using an extended theory of planned behaviour

In Australia and other developed countries there is poor adherence to guidelines recommending the introduction of complementary feeding to infants at 6 months of age. We aimed to investigate, via adopting a theory of planned behaviour framework and incorporating additional normative and demographic influences, mothers’ complementary feeding intentions and behaviour. Participants were 375 primiparas who completed an initial questionnaire (infant age 13±3weeks) that assessed the theory of planned behaviour constructs of attitude, subjective norm, and perceived behavioural control, as well as group norm and additional maternal and infant variables of mothers’ age, education level, weight status perception, current maternal feeding practices, and infant birth weight. Approximately, 3 months after completion of the main questionnaire, mothers completed a follow-up questionnaire that assessed the age in months at which the infant was first introduced to solids. The theory of planned behaviour variables of attitude and subjective norm, along with group norm, predicted intentions, with intention, mothers’ age (older more likely), and weight status perception (overweight less likely) predicting behaviour. Overall, the results highlight the importance of attitudes, normative influences, and individual characteristics in complementary feeding decision-making which should be considered when designing interventions aimed at improving adherence to current maternal feeding guidelines.

Assigning metabolic equivalent (MET) values to the 2002 Census Occupational Classification System

Background: The Current Population Survey (CPS) and the American Time Use Survey (ATUS) use the 2002 census occupation system to classify workers into 509 separate occupations arranged into 22 major occupational categories. Methods: We describe the methods and rationale for assigning detailed MET estimates to occupations and present population estimates (comparing outputs generated by analysis of previously published summary MET estimates to the detailed MET estimates) of intensities of occupational activity using the 2003 ATUS data comprised of 20,720 respondents, 5,323 (2,917 males and 2,406 females) of whom reported working 6+ hours at their primary occupation on their assigned reporting day. Results: Analysis using the summary MET estimates resulted in 4% more workers in sedentary occupations, 6% more in light, 7% less in moderate, and 3% less in vigorous compared to using the detailed MET estimates. The detailed estimates are more sensitive to identifying individuals who do any occupational activity that is moderate or vigorous in intensity resulting in fewer workers in sedentary and light intensity occupations. Conclusions: Since CPS/ATUS regularly captures occupation data it will be possible to track prevalence of the different intensity levels of occupations. Updates will be required with inevitable adjustments to future occupational classification systems.

A Raman spectroscopic study of copiapites Fe2+Fe3+(SO4)6(OH)2 · 20H2O: environmental implications

Raman spectroscopy has been used to study selected mineral samples of the copiapite group. Copiapite (Fe2+Fe3+(SO4)6(OH)2 · 20H2O) is a secondary mineral formed through the oxidn. of pyrite. Minerals of the copiapite group have the general formula AFe4(SO4)6(OH)2 · 20H2O, where A has a + 2 charge and can be either magnesium, iron, copper, calcium and/or zinc. The formula can also be B2/3Fe4(SO4)6(OH)2 · 20H2O, where B has a + 3 charge and may be either aluminum or iron. For each mineral, two Raman bands are obsd. at around 992 and 1029 cm-1, assigned to the (SO4)2-ν1 sym. stretching mode. The observation of two bands provides evidence for the existence of two non-equiv. sulfate anions in the mineral structure. Three Raman bands at 1112, 1142 and 1161 cm-1 are obsd. in the Raman spectrum of copiapites, indicating a redn. of symmetry of the sulfate anion in the copiapite structure. This redn. in symmetry is supported by multiple bands in the ν2 and ν4(SO4)2- spectral regions.

Single crystal Raman spectroscopy of brandholzite Mg[Sb(OH)6]2•6H2O and bottinoite Ni[Sb(OH)6]2•6H2O and the polycrystalline Raman spectrum of mopungite Na[Sb(OH)6]

The single crystal Raman spectra of minerals brandholzite and bottinoite, formula M[Sb(OH)6]2•6H2O, where M is Mg+2 and Ni+2 respectively, and the non-aligned Raman spectrum of mopungite, formula Na[Sb(OH)6], are presented for the first time. The mixed metal minerals comprise of alternating layers of [Sb(OH)6]-1 octahedra and mixed [M(H2O)6]+2 / [Sb(OH)6]-1 octahedra. Mopungite comprises hydrogen bonded layers of [Sb(OH)6]-1 octahedra linked within the layer by Na+ ions. The spectra of the three minerals were dominated by the Sb-O symmetric stretch of the [Sb(OH)6]-1 octahedron, which occurs at approximately 620 cm-1. The Raman spectrum of mopungite showed many similarities to spectra of the di-octahedral minerals informing the view that the Sb octahedra gave rise to most of the Raman bands observed, particularly below 1200 cm-1. Assignments have been proposed based on the spectral comparison between the minerals, prior literature and density field theory calculations of the vibrational spectra of the free [Sb(OH)6]-1 and [M(H2O)6]+2 octahedra by a model chemistry of B3LYP/6-31G(d) and lanl2dz for the Sb atom. The single crystal data spectra showed good mode separation, allowing the majority of the bands to be assigned a symmetry species of A or E.

2,3-Dimethoxy-10-oxostrychnidinium 2-(2,4,6-trinitroanilino)benzoate monohydrate : a 1:1 proton-transfer salt of brucine with o-picraminobenzoic acid

In the structure of the 1:1 proton-transfer compound of brucine with 2-(2,4,6-trinitroanilino)benzoic acid C23H27N2O4+ . C13H7N4O8- . H~2~O, the brucinium cations form the classic undulating ribbon substructures through overlapping head-to-tail interactions while the anions and the three related partial water molecules of solvation (having occupancies of 0.73, 0.17 and 0.10) occupy the interstitial regions of the structure. The cations are linked to the anions directly through N-H...O(carboxyl) hydrogen bonds and indirectly by the three water molecules which form similar conjoint cyclic bridging units [graph set R2/4(8)] through O-H...O(carbonyl) and O(carboxyl) hydrogen bonds, giving a two-dimensional layered structure. Within the anion, intramolecular N-H...O(carboxyl) and N H...O(nitro) hydrogen bonds result in the benzoate and picrate rings being rotated slightly out of coplanarity inter-ring dihedral angle 32.50(14)\%]. This work provides another example of the molecular selectivity of brucine in forming stable crystal structures and also represents the first reported structure of any form of the guest compound 2-(2,4,6-trinitroanilino)benzoic acid.

Molecular Structure of the mineral woodhouseite CaAl3(PO4,SO4)2(OH)6

The mineral woodhouseite CaAl3(PO4,SO4)2(OH)6 is a hydroxy phosphate-sulphate mineral belonging to the beudantite subgroup of alunites, and has been characterised by Raman spectroscopy, complimented with infrared spectroscopy. Bands at various wavenumbers were assigned to the different vibrational modes of woodhouseite, which were then associated to the molecular structure of the mineral. Bands were primarily assigned to phosphate and sulphate stretching and bending modes. Two symmetric stretching modes for both phosphate and sulphate supported the concept of non-equivalent phosphate and sulphate units in the mineral structure. Bands in the OH stretching region enabled hydrogen bond distances to be calculated.

A vibrational spectroscopic study of the mineral hinsdalite (Pb,Sr)Al3(PO4)(SO4)(OH)6

The objective of this research is to determine the molecular structure of the mineral hinsdalite using vibrational spectroscopy. The mineral hinsdalite (Pb,Sr)Al3(PO4,SO4)2(OH)6 is a hydroxy phosphate-sulphate mineral belonging to the beudantite subgroup of alunites. The mineral is interesting because it contains two oxyanions, phosphate and sulphate, which is unusual. The formation of hinsdalite offers a mechanism for the removal of phosphate from the environment. The mineral has been characterised by Raman spectroscopy and infrared spectroscopy. The spectra are then related to the molecular structure of the mineral. Bands at various wavenumbers are assigned to the different vibrational modes of hinsdalite, which were then associated to the molecular structure of the mineral. Bands were primarily assigned to phosphate and sulphate stretching and bending modes. The Raman spectrum is characterised by an intense sharp band at 982 cm-1 with a component band at 997 cm-1 assigned to the ν1 (PO4)3- symmetric stretching modes. Two symmetric stretching modes for both phosphate and sulphate supported the concept of non-equivalent phosphate and sulphate units in the mineral structure. Bands in the OH stretching region enabled hydrogen bond distances to be calculated. Hinsdalite is characterised by disordered phosphate/sulphate tetrahedra and non-equivalent phosphate units are observed in the vibrational spectrum of hinsdalite.