bluuebunny/crossref_metadata_2025 huggingface dataset:
Studies of Enantiomeric Degradation of the Triazole Fungicide Hexaconazole in Tomato, Cucumber, and Field Soil by Chiral Liquid Chromatography–Tandem Mass Spectrometry
Authors: Li Yuanbo , Dong Fengshou , Liu Xingang , Xu Jun , Chen Xiu , Han Yongtao , Liang Xuyang , Zheng Yongquan
Published: January 2013

Chiral pesticide enantiomers often show different bioactivity and toxicity; however, this property is usually ignored when evaluating their environmental and public health risks. Hexaconazole is a chiral fungicide used on a variety of crops for the control of many fungal diseases. This use provides opportunities for the pollution of food and soil. In this study, a sensitive and convenient chiral liquid chromatography coupled with tandem mass spectrometry (LC‐MS/MS) method was developed and validated for measuring hexaconazole enantiomers in tomato, cucumber, and soil. Separation was by a reversed‐phase Chiralcel OD‐RH column, under isocratic conditions using a mixture of acetonitrile‐2 mM ammonium acetate in water (60/40, v/v) as the mobile phase at a flow rate of 0.4 mL/min. Parameters including the matrix effect, linearity, precision, accuracy and stability were undertaken. Then the proposed method was successfully applied to investigate the possible enantioselective degradation of rac‐hexaconazole in plants (tomato and cucumber) and soil under field conditions. The degradation of the two enantiomers of hexaconazole proved to be enantioselective and dependent on the media: The (+)‐enantiomer showed a faster degradation in plants, while the (−)‐enantiomer dissipated faster than the (+)‐form in field soil, resulting in relative enrichment of the opposite enantiomer. The results of this work demonstrate that both the environmental media and environmental conditions influenced the direction and rate of enantioselective degradation of hexaconazole.

Chirality 25:160–169, 2013. © 2013 Wiley Periodicals, Inc.
Chiral Discrimination by Vibrational Spectroscopy Utilizing Local Modes
Authors: Kraka Elfi , Freindorf Marek , Cremer Dieter
Published: January 2013

Chiral discrimination of homochiral and heterochiral H‐bonded complexes is a challenge for both experimentalists and computational chemists. It is demonstrated that a two‐pronged approach based on far‐infrared vibrational spectroscopy and the calculation of local mode frequencies facilitates the chiral discrimination of H‐bonded dimers. The local H‐bond stretching frequencies identify the strongest H‐bonds and by this the dominating chiral diastereomer. This is shown in the case of peroxide, trioxide, hydrazine, glycidol, and butan‐2‐ol dimers as well as propylene oxide…glycidol complexes investigated with the help of second‐order Møller–Plesset perturbation, coupled cluster, and density functional theory calculations where, in the latter case, the ωB97X‐D functional was used for an improved description of H‐bonding. In some cases, additional intermolecular interactions overrule the important role of H‐bonding, which is found by calculating chirodiastaltic energies. Chirality 25:185–196, 2013. © 2013 Wiley Periodicals, Inc.
Spatiotemporal analysis of climate variability (1971–2010) in spring and summer on the Loess Plateau, China
Authors: Zhang Baoqing , Wu Pute , Zhao Xining , Gao Xiaodong
Published: January 2013

By using the Variable Infiltration Capacity model with Palmer Drought Severity Index (VIC‐PDSI) model and Standardized Precipitation Index (SPI), spatiotemporal trends of climate variation during the main growing seasons for plants of Loess Plateau between 1971 and 2010 were detected and characterized. The VIC‐PDSI model is established by combining the VIC model with PDSI. The simulation results and the grids system of VIC were applied to substitute for the two‐layer bucket‐type model to do the hydrological accounting, which could improve the physical mechanism of PDSI and expand its application range. Our results suggest that the climate of the study area has experienced a drying and warming trend during the past four decades. Apart from some individual years and regions, there was a perpetuation of water deficit over the Plateau both in spring and summer. The drought frequency increased from southeast to northwest in spring, while the drought frequency decreased from southeast to northwest in summer. The climate in the southern part of the Loess Plateau, accounting for 23.3% of the study region, showed a significant drying and warming trend in spring over the past four decades. The climate variability detected by VIC‐PDSI model shows good agreement with that monitored by SPI. Since a large part of the study region frequently suffered from water shortage during the main growing seasons for plants, people living in such drought‐prone areas should take measures to prevent the negative effects on agricultural production, reforestation, and regional food security caused by drought. Copyright © 2013 John Wiley & Sons, Ltd.
Electronic structure of the S1 state in methylcobalamin: Insight from CASSCF/MC‐XQDPT2, EOM‐CCSD, and TD‐DFT calculations
Authors: Kornobis Karina , Kumar Neeraj , Lodowski Piotr , Jaworska Maria , Piecuch Piotr , Lutz Jesse J. , Wong Bryan M. , Kozlowski Pawel M.
Published: January 2013

The methylcobalamin cofactor (MeCbl), which is one of the biologically active forms of vitamin B12, has been the subject of many spectroscopic and theoretical investigations. Traditionally, the lowest‐energy part of the photoabsorption spectrum of MeCbl (the so‐called α/β band) has been interpreted as an S0→S1 electronic transition dominated by π→π* excitations associated with the CC stretching of the corrin ring. However, a more quantitative band‐shape analysis of the α/β spectral region, along with circular dichroism (CD), magnetic CD, and resonance Raman data, has revealed the presence of a second electronic transition that involves the CoCMe bond weakening. Conversely, the lowest‐energy excitations based on transient absorption spectroscopy measurements have been interpreted as metal‐to‐ligand charge transfer (MLCT) transitions. To resolve the existing controversy about the interpretation of the S1 state of MeCbl, calculations have been performed using two independent ab initio wavefunction‐based methods. These include the modified variant of the second‐order multiconfigurational quasi‐degenerate perturbation theory (MC‐XQDPT2), using complete active space self‐consistent field orbitals, and the equation‐of‐motion coupled‐cluster singles and doubles (EOM‐CCSD) approach using restricted Hartree–Fock orbitals. It is shown that both ab initio methods provide a consistent description of the S1 state as having an MLCT character. In addition, the performance of different types of functionals, including hybrid (B3LYP, MPW1PW91, TPSSh), generalized‐gradient‐approximation‐type (GGA‐type) (BP86, BLYP, MPWPW91), meta‐GGA (TPSS), and range‐separated (CAM‐B3LYP, LC‐BLYP) approaches, has been examined and the results of the corresponding time‐dependent density functional theory calculations have been benchmarked against the MC‐XQDPT2 and EOM‐CCSD data. The hybrid functionals support the interpretation in which the S1 state represents a π→π* transition localized on corrin, while pure GGA, meta‐GGA, and LC‐BLYP functionals produce results consistent with the MLCT assignment. © 2013 Wiley Periodicals, Inc.
Monte Carlo configuration interaction applied to multipole moments, ionization energies, and electron affinities
Authors: Coe Jeremy P. , Taylor Daniel J. , Paterson Martin J.
Published: January 2013

The method of Monte Carlo configuration interaction (MCCI) (Greer, J. Chem. Phys. 1995a, 103, 1821; Tong, Nolan, Cheng, and Greer, Comp. Phys. Comm. 2000, 142, 132) is applied to the calculation of multipole moments. We look at the ground and excited state dipole moments in carbon monoxide. We then consider the dipole of NO, the quadrupole of N2 and of BH. An octupole of methane is also calculated. We consider experimental geometries and also stretched bonds. We show that these nonvariational quantities may be found to relatively good accuracy when compared with full configuration interaction results, yet using only a small fraction of the full configuration interaction space. MCCI results in the aug‐cc‐pVDZ basis are seen to generally have reasonably good agreement with experiment. We also investigate the performance of MCCI when applied to ionisation energies and electron affinities of atoms in an aug‐cc‐pVQZ basis. We compare the MCCI results with full configuration interaction quantum Monte Carlo (Booth and Alavi, J. Chem. Phys. 2010, 132, 174104; Cleland, Booth, and Alavi, J. Chem. Phys. 2011, 134, 024112) and “exact” nonrelativistic results (Booth and Alavi, J. Chem. Phys. 2010, 132, 174104; Cleland, Booth, and Alavi, J. Chem. Phys. 2011, 134, 024112). We show that MCCI could be a useful alternative for the calculation of atomic ionisation energies however electron affinities appear much more challenging for MCCI. Due to the small magnitude of the electron affinities their percentage errors can be high, but with regards to absolute errors MCCI performs similarly for ionisation energies and electron affinities. © 2013 Wiley Periodicals, Inc.
NMR shielding constants of CuX, AgX, and AuX (X = F, Cl, Br, and I) investigated by density functional theory based on the Douglas–Kroll–Hess Hamiltonian
Authors: Yoshizawa Terutaka , Sakaki Shigeyoshi
Published: January 2013

Two‐component relativistic density functional theory (DFT) with the second‐order Douglas–Kroll–Hess (DKH2) one‐electron Hamiltonian was applied to the calculation of nuclear magnetic resonance (NMR) shielding constant. Large basis set dependence was observed in the shielding constant of Xe atom. The DKH2‐DFT‐calculated shielding constants of I and Xe in HI, I2, CuI, AgI, and XeF2 agree well with those obtained by the four‐component relativistic theory and experiments. The Au NMR shielding constant in AuF is extremely more positive than in AuCl, AuBr, and AuI, as reported recently. This extremely positive shielding constant arises from the much larger Fermi contact (FC) term of AuF than in others. Interestingly, the absolute values of the paramagnetic and the FC terms are considerably larger in CuF and AuF than in others. The large paramagnetic term of AuF arises from the large d‐components in the Au dπ –F pπ and Au sdσ–F pσ molecular orbitals (MOs). The large FC term in AuF arises from the small energy difference between the Au sdσ + F pσ and Au sdσ–F pσ MOs. The second‐order magnetically relativistic effect, which is the effect of DKH2 magnetic operator, is important even in CuF. This effect considerably improves the overestimation of the spin‐orbit effect calculated by the Breit–Pauli magnetic operator. © 2013 Wiley Periodicals, Inc.
Theoretical study of ionization and one‐electron oxidation potentials of N‐heterocyclic compounds
Authors: Sviatenko Liudmyla K. , Gorb Leonid , Hill Frances C. , Leszczynski Jerzy
Published: January 2013

A number of density functionals was utilized to predict gas‐phase adiabatic ionization potentials (IPs) for nitrogen‐rich heterocyclic compounds. Various solvation models were applied to the calculation of difference in free energies of solvation of oxidized and reduced forms of heterocyclic compounds in acetonitrile (AN) for correct reproduction of their standard oxidation potentials. We developed generally applicable protocols that could successfully predict the gas‐phase adiabatic ionization potentials of nitrogen‐rich heterocyclic compounds and their standard oxidation potentials in AN. This approach is supported by a MPW1K/6‐31+G(d) level of theory which uses SMD(UA0) approximation for estimation of solvation energy of neutral molecules and PCM(UA0) model for ionized ones. The mean absolute derivation (MAD) and root mean square error (RMSE) of the current theoretical models for IP are equal to 0.22 V and 0.26, respectively, and for oxidation potentials MAD = 0.13 V and RMSE = 0.17. © 2013 Wiley Periodicals, Inc.
Comparison of thermodynamic integration and Bennett acceptance ratio for calculating relative protein‐ligand binding free energies
Authors: de Ruiter Anita , Boresch Stefan , Oostenbrink Chris
Published: January 2013

The performances of Bennett's acceptance ratio method and thermodynamic integration (TI) for the calculation of free energy differences in protein simulations are compared. For the latter, the standard trapezoidal rule, Simpson's rule, and Clenshaw‐Curtis integration are used as numerical integration methods. We evaluate the influence of the number and definition of intermediate states on the precision, accuracy, and efficiency of the free energy calculations. Our results show that non‐equidistantly spaced intermediate states are in some cases beneficial for the TI methods. Using several combinations of softness parameters and the λ power dependence, it is shown that these benefits are strongly dependent on the shape of the integrand. Although TI is more user‐friendly due to its simplicity, it was found that Bennett's acceptance ratio method is the more efficient method. It is also the least dependent on the choice of the intermediate states, making it more robust than TI. © 2013 Wiley Periodicals, Inc.
Efficient production of polymalic acid from raw sweet potato hydrolysate with immobilized cells of Aureobasidium pullulans CCTCC M2012223 in aerobic fibrous bed bioreactor
Authors: Zan Zhanquan , Zou Xiang
Published: January 2013

BACKGROUND

Polymalic acid (PMA) is a water‐soluble polyester with many attractive properties for biomedical application. Its monomer L‐malic acid is widely used in the food industry and is also a potential C4 platform chemical. Hydrolysate of raw sweet potato as a low‐cost renewable feedstock was applied for the production of PMA by immobilized Aureobasidium pullulans cells in an aerobic fibrous bed bioreactor system (AFBB).

RESULTS

Under the initial hydrolysate sugar concentration 120 g L‐1, yeast extract 5 g L‐1, and citrate 7.5 g L‐1, PMA production in a shake flask was improved. Comparison of the kinetics of fed‐batch immobilized‐cell fermentation using the AFBB with those of batch or fed‐batch free‐cell fermentation in a 5 L fermentor showed that immobilized‐cell fermentation gave much higher PMA production and productivity. The maximum PMA production and productivity in AFBB were 57.5 g L‐1 and 0.34 g L‐1 h, which was 30.6% and 21.4% higher than that in free‐cell mode.

CONCLUSION

Raw sweet potato is an efficient renewable feedstock for PMA fermentation. This present work demonstrated the great potential of AFBB and renewable feedstocks for the economical production of PMA and malic acid at industrial scale. © 2013 Society of Chemical Industry
Extraction and separation of thorium and rare earths from nitrate medium with p‐phosphorylated calixarene
Authors: Lu Youcai , Bi Yanfeng , Bai Yan , Liao Wuping
Published: January 2013

Background

Thorium is a natural radioactive element which is often associated in different minerals with rare earth elements (REs). In order to satisfy application for nuclear fuel, thorium should be separated from REs and other elements. Calixarene derivatives have been proved to be excellent extractants towards thorium and REs. In this study, a p‐phosphorylated calixarene derivative was applied for extraction and separation of thorium and REs.

Results

p‐phosphorylated calix[4]arene, 5,11,17,23‐tetra(diethoxyphosphoryl)‐ 25,26,27,28‐tetrapropyloxy‐calix[4]arene (L), exhibits good selectivity towards thorium which is extracted into the organic phase as Th(NO3)4·3 L. The thermodynamic functions, ΔH, ΔG, and ΔS have been calculated as 5.55 kJ mol−1, −57.28 kJ mol−1 and 210.84 J mol−1 K−1, respectively. The salting‐out agents (NaNO3 and KNO3) can weaken the separation of Th and Yb but barely affects the separation of Th and La or Gd.

Conclusion

The extraction of thorium with the calixarene derivative occurs with a neutral extraction mechanism and the extraction reaction of thorium is an endothermic process. This ligand exhibits high extraction ability towards thorium over a wide range of acidity while the extraction of REs changes more with the solution acidity. Added salts can affect the separation of thorium and REs. This ligand may be used to separate thorium from REs under appropriate conditions. © 2013 Society of Chemical Industry
Sustainability analysis and benchmarking of olive mill wastewater treatment methods
Authors: Zagklis Dimitris P. , Arvaniti Eleni C. , Papadakis Vagelis G. , Paraskeva Christakis A.
Published: January 2013

A large number of publications are available in the literature regarding olive mill wastewater treatment methods. However, none of the proposed methods can be considered as a best available method in terms of its effectiveness, and its environmental and economic impact. Using a literature survey, data were collected and evaluated in order for a sustainability and benchmarking analysis to be developed. Physicochemical, biological and advanced oxidation methods were evaluated and judged in terms of their effectiveness, environmental impact and cost. Effectiveness of each method was estimated in terms of COD and phenolic compounds reduction, environmental impact in terms of CO2 production, while for the economic impact the operational costs were taken into account. Finally, a procedure is suggested for selection of the most appropriate method based on user preferences (in terms of effectiveness, environmental impact and cost). The present analysis showed that the most effective processes in terms of organics reduction are membrane filtration, electrolysis, supercritical water oxidation and photo‐Fenton. Lower environmental impact was found with anaerobic digestion, coagulation and lime processes, while the lowest cost category involves biocomposting and membrane filtration, thanks to the exploitation of byproducts (biocompost and phenolic compounds, respectively). © 2013 Society of Chemical Industry
Effect of sub‐ and super‐critical CO2 pretreatment on conformation and catalytic properties evaluation of two commercial enzymes of CALB and Lipase PS
Authors: Liu Yun , Chen Dawei , Wang Shihui
Published: January 2013

BACKGROUND

It is vitally important to understand the effect of sub‐/super‐critical CO2 pretreatment on enzyme conformation and its activity, which should improve the understanding of enzymatic biotransformation applications in nonaqueous media. This study evaluated the effect of sub‐/super‐critical CO2 treatment, including pressure (6 and 10 MPa), exposure time (20, 30 and 150 min) and temperature (35 and 40 °C), on the conformation (e.g. 1D, 2D and 3D structures) and catalytic properties (e.g. residual activity, kinetics constants (Km and Vmax), activation energies (Eα), thermo‐stability and organic solvent tolerance) of two commercial enzymes, CALB and lipase PS in their solution forms.

RESULTS

Compared with the blank control, the 1D structure of both treated lipases was unchanged, whereas their 2D and 3D structures were altered to some extent. The highest relative activities were 105% and 116% for CALB and lipase PS, respectively. For CALB, Vmax/Km value significantly increased, while for lipase PS, Vmax/Km value was almost constant. Both treated enzymes showed high thermo‐stability with recovery of enzyme activity up to 76% and 80%, respectively. Also, both treated enzymes presented high organic solvent tolerance.

CONCLUSIONS

It was speculated that 2D, 3D structure alterations were probably responsible for the satisfactory catalytic properties of enzymes treated with sub‐/super‐critical CO2. © 2013 Society of Chemical Industry
Quantitative analysis of LED effects on edible mushroom Pleurotus eryngii in solid and submerged cultures
Authors: Wu Jiun‐Yan , Chen Hua‐Bing , Chen Mei‐Jheng , Kan Shu‐Chen , Shieh Chwen‐Jen , Liu Yung‐Chuan
Published: January 2013

Background

Exopolysaccharides (EPS) from mushrooms have many health properties such as anti‐tumor effect and immunoenhancing activity. Light‐emitting diodes (LEDs) with various light wavelengths (red, yellow, green, blue and white) were applied to study the effects on mycelial growth and EPS production of Pleurotus eryngii.

Results

In solid‐state culture, red and yellow light showed stimulatory effects on P. eryngii hyphal growth. In submerged culture, darkness was the best condition for biomass production. The highest EPS production was obtained when using blue light, where the EPS production and specific EPS production rates were 455 mg L‐1 and 79.8 mg g‐1 dry‐cell‐weight day‐1, respectively.

Conclusion

The results indicate that a decreasing biomass and an increasing EPS yield in P. eryngii culture were obtained with decreased light wavelength. © 2013 Society of Chemical Industry
Dislocations in nanostructured two‐phase Fe30Ni20Mn20Al30
Authors: Wu X. , Baker I.
Published: January 2013

In a previous study, the dislocations in Fe30Ni20Mn25Al25 (at. %), which consist of 50 nm wide alternating b.c.c. and B2 phases, were shown to have a/2<111> Burgers vectors after room temperature deformation. The dislocations were found to glide in pairs on both {110} and {112} slip planes and were relatively widely separated in the b.c.c. phase, where the dislocations were uncoupled, and closely spaced in the B2 phase, where the dislocations were connected by an anti‐phase boundary. In this article, we analyze the dislocations in the two ∼5 nm‐wide B2 phases in a related two‐phase alloy Fe30Ni20Mn20Al30, with compositions Fe‐23Ni‐21Mn‐24Al and Fe‐39Ni‐12Mn‐34Al, compressed to ∼3% strain at a strain rate 5 × 10−4 s−1 at 873 K (the lowest temperature at which substantial plastic flow was observed). It is shown that slip occursby the glide of a<100> dislocations. A review of the literature suggests that the differences in the observed slip vector between these B2 phases could be due to the differences in composition, differences in deformation temperature, or possibly both. Microsc. Res. Tech. 76:263–267, 2013. © 2013 Wiley Periodicals, Inc.
Response of mice connective tissue to three different endodontic materials
Authors: Kurita Lucio Mitsuo , Cavalcante Roberta Barroso , Gurgel‐Filho Eduardo Diogo , De‐Deus Gustavo André , Ximenes Ana Beatriz , Da Silva Emmanuel João Nogueira Leal
Published: January 2013

The aim of this study was to evaluate the biocompatibility of mineral trioxide aggregate (MTA) Bio and Portland cement (PC) and compare with those of ProRoot MTA. Polyethylene tubes were filled with materials and placed into dorsal subcutaneous connective tissue of Wistar albino rats. After 7, 30, and 60 days after the surgical procedure, the implants with the surrounding tissue were removed. Tissue samples were subjected to histological processing, and sections were stained with hematoxylin and eosin. Sections were evaluated for the intensity of inflammation, predominant cell type, presence of fibrous capsule and granulation tissue. Data were submitted to Kruskal‐Wallis test at a significant level of P ≤ 0.05. No statistical differences were observed at any evaluated condition among tested materials (P > 0.05). Statistically significant differences were observed between mean inflammatory scores, cell types and granulation tissue of the same material in different experimental periods (P < 0.05). Can be concluded that biocompatibility of MTA bio and PC were comparable with that of ProRoot MTA. Microsc. Res. Tech. 76:311–315, 2013. © 2013 Wiley Periodicals, Inc.
Diaphragm morphology of Guinea pig (Cavia porcellus)
Authors: Lessa Thais Borges , da Fonseca Erika T. , de Abreu Dilayla Kelly , Rodrigues Marcio Nogueira , Bertassoli Bruno Machado , de Oliveira e Silva Fernanda Menezes , Ambrósio Carlos Eduardo
Published: January 2013

The diaphragm is the main respiratory muscle. Along with other respiratory muscles, the diaphragm is responsible for the muscular contraction that generates the respiratory cycle and, as a consequence, the gaseous interchanges in the lungs. Guinea pigs (Cavia porcellus Linnaeus 1758) are largely used as experimental animals in many biology applications due to their easy management, low cost, and docile behavior. As the diaphragm exerts important effects on lung physiology and function, this study aimed at investigating the morphological characteristics of the muscle, through macroscopic, microscopic, and scanning electron microscopy to add reference data for future studies. We observed a “U”‐shaped tendineous center and its morphology was similar to other mammals. These results cooperate with the descriptive and comparative anatomy of mammals, besides can be used as control data for areas of surgery and stem cells. Microsc. Res. Tech. 76:316–320, 2013. © 2013 Wiley Periodicals, Inc.
Skeletal ontogeny in basal scleractinian micrabaciid corals
Authors: Janiszewska Katarzyna , Jaroszewicz Jakub , Stolarski Jarosław
Published: January 2013

Cover illustration. Skeleton of extant micrabaciid scleractinian coral Letepsammia franki Owens, 1994 (holotype USNM75638, Indian Ocean, Durban, 138 m). In this issue of the Journal of Morphology Janiszewska et al. study the skeletal ontogeny of Micrabaciidae, one of two modern basal scleractinian lineages using serial microcomputed tomography sections and scanning electron micrographs. See pp. 243–257 for a new interpretation of the septal development of this group of screactinian corals.
Characterization and evaluation of olive germplasm in southern Italy
Authors: Di Vaio Claudio , Nocerino Sabrina , Paduano Antonello , Sacchi Raffaele
Published: January 2013

Background

The southern Italian region of Campania has suitable pedo‐climatic conditions and a large varietal heritage able to produce oils with high typicality. The aim of this study was to characterize 20 cultivars belonging to Campania's olive germplasm, evaluating their vegetative and production aspects and their oil quality characteristics. The study was conducted from 2003 to 2009, observing the following aspects in six plants per variety: entry into production, vigour, ripening and drupe oil content. The following analyses were carried out on monovarietal oils, obtained by microextractor: acid composition, polyphenol content and aromatic profile.

Results

The agronomic results showed early entry into production for the cultivars Racioppella, Ortolana, Biancolilla and Carpellese. However, entry into production was delayed for Ritonnella, Ortice, Cornia and Rotondella. As regards vegetative behaviour, Asprinia, from the province of Caserta and Pisciottana and Carpellese, from the province of Salerno, proved the most vigorous cultivars.

Conclusion

Groups of similar cultivars emerged from chemical and sensory analysis of their oils, while other accessions were well characterized and separated from each other, showing a high level of diversity and specificity. © 2013 Society of Chemical Industry
Wheat bread biofortification with rootlets, a malting by‐product
Authors: Waters Deborah M , Kingston Wilma , Jacob Fritz , Titze Jean , Arendt Elke K , Zannini Emanuele
Published: January 2013

BACKGROUND

Barley rootlets, a malting by‐product, are currently discarded or used as fodder. In this study, milled rootlets and Lactobacillus plantarum FST 1.7‐fermented rootlets were incorporated into wheat bread. The objective was to formulate a high‐nutrition alternative to wholemeal breads with improved technological attributes.

RESULTS

Chemical analyses showed that rootlets contribute nutrients and bioactive compounds, including proteins, amino acids, fatty acids, carbohydrates, dietary fibre, polyphenols and minerals. Rootlets are particularly rich in essential amino acids, especially lysine, the typically limiting essential amino acid of cereals. Additionally, rootlets offer potential dietary fibre health benefits such as protection against cardiovascular disease, cancers and digestive disorders.

CONCLUSION

Breads prepared with a (fermented) rootlet inclusion level of up to 10% compared favourably with wholemeal breads from nutritive, technological and textural perspectives. Furthermore, they were well accepted by sensory panellists. Using rootlets as a food ingredient would have the added benefit of increasing this malting by‐product's market value. © 2013 Society of Chemical Industry
Controlled release matrices and micro/nanoparticles of chitosan with antimicrobial potential: development of new strategies for microbial control in agriculture
Authors: Cota‐Arriola Octavio , Onofre Cortez‐Rocha Mario , Burgos‐Hernández Armando , Marina Ezquerra‐Brauer Josafat , Plascencia‐Jatomea Maribel
Published: January 2013

The control of micro‐organisms responsible for pre‐ and postharvest diseases of agricultural products, mainly viruses and fungi, is a problem that remains unresolved, together with the environmental impact of the excessive use of chemicals to tackle this problem. Current efforts are focused on the search for efficient alternatives for microbial control that will not result in damage to the environment or an imbalance in the existing biota. One alternative is the use of natural antimicrobial compounds such as chitosan, a linear cationic biopolymer, which is biodegradable, biocompatible and non‐toxic, has filmogenic properties and is capable of forming matrices for the transport of active substances. The study of chitosan has attracted great interest owing to its ability to form complexes or matrices for the controlled release of active compounds such as micro‐ and nanoparticles, which, together with the biological properties of chitosan, has allowed a major breakthrough in the pharmaceutical and biomedical industries. Another important field of study is the development of chitosan‐based matrices for the controlled release of active compounds in areas such as agriculture and food for the control of viruses, bacteria and fungi, which is one of the least exploited areas and holds much promise for future research. © 2013 Society of Chemical Industry
Determination of degree of methylation of food pectins by chromatography
Authors: Luzio Gary A , Cameron Randall G
Published: January 2013

Background

In Florida, 90% of citrus is processed into juice, leaving large amounts of peel waste that could be processed into food ingredients such as pectins for other applications. Pectins of low degree of methylation (DM < 50) have important functional properties for use in foods and pharmaceuticals. Thus determination of DM is important, but DM analyses are difficult to perform and assays can have interference due to the presence of salts or neutral sugars.

Results

A chromatography method has been developed for determination of DM of food pectin using alkaline hydrolysis followed by pectin digestion with a commercial pectinase. Analysis was performed by ion exclusion chromatography (IEC) to obtain methanol (MeOH) concentrations and by anion exchange chromatography (AEC) to obtain galacturonic acid (GalA) concentrations. Data were compared with values obtained using other DM analysis procedures. For example, a 55–75 DM pectin assayed as 55.5, 59.6, 60.1 and 57.0 DM by IEC, AEC, colorimetric and conductivity detection methods respectively.

Conclusion

The chromatography procedure described in this paper provides an alternative method for determination of DM of food pectins for accurate and efficient analysis when confronted with limited quantities or large numbers of samples. Published 2013. This article is a U.S. Government work and is in the public domain in the USA.
Measurement of the distribution of non‐structural carbohydrate composition in onion populations by a high‐throughput microplate enzymatic assay
Authors: Revanna Roopashree , Turnbull Matthew H , Shaw Martin L , Wright Kathryn M , Butler Ruth C. , Jameson Paula E , McCallum John A
Published: January 2013

Background

Non‐structural carbohydrate (NSC; glucose, fructose, sucrose and fructan) composition of onions (Allium cepa L.) varies widely and is a key determinant of market usage. To analyse the physiology and genetics of onion carbohydrate metabolism and to enable selective breeding, an inexpensive, reliable and practicable sugar assay is required to phenotype large numbers of samples.

Results

A rapid, reliable and cost‐effective microplate‐based assay was developed for NSC analysis in onions and used to characterise variation in tissue hexose, sucrose and fructan content in open‐pollinated breeding populations and in mapping populations developed from a wide onion cross. Sucrose measured in microplates employing maltase as a hydrolytic enzyme was in agreement with HPLC‐PAD results. The method revealed significant variation in bulb fructan content within open‐pollinated ‘Pukekohe Longkeeper’ breeding populations over a threefold range. Very wide segregation from 80 to 600 g kg−1 in fructan content was observed in bulbs of F2 genetic mapping populations from the wide onion cross ‘Nasik Red × CUDH2150’.

Conclusion

The microplate enzymatic assay is a reliable and practicable method for onion sugar analysis for genetics, breeding and food technology. Open‐pollinated onion populations may harbour extensive within‐population variability in carbohydrate content, which may be quantified and exploited using this method. The phenotypic data obtained from genetic mapping populations show that the method is well suited to detailed genetic and physiological analysis. © 2013 Society of Chemical Industry
Non‐intrusive global/local analysis for the study of fine cracking
Authors: Oliver‐Leblond Cécile , Delaplace Arnaud , Ragueneau Frédéric , Richard Benjamin
Published: January 2013

The description of damaged zones in large scale structures can nowadays be assessed by means of a finite element approach using an appropriate damage model. Nevertheless, a fine description of cracking (crack pattern, crack length, crack opening, crack tortuosity) is of primary importance to satisfy new requirements in design codes, especially when dealing with structure durability. In this paper, a computational strategy to quantify cracking at structural case is proposed. A continuous damage model is used to perform a full resolution at the global scale. Then, a reanalysis (implemented as a post‐treatment) of the damaged zones is performed at the local scale with a discrete element model. A non‐intrusive and decoupled numerical scheme allows for a two‐scale analysis using each mechanical model (continuous as well as discrete) within its more efficient level. 2D and 3D test cases will be treated to illustrate the non‐intrusive global/local analysis. Copyright © 2013 John Wiley & Sons, Ltd.
Angular correlations in the double Drell-Yan process
Authors: Kasemets Tomas , Diehl Markus
Published: January 2013

Abstract

We study the impact of parton correlations on the double Drell-Yan process, i.e. on the production of two electroweak gauge bosons by double parton scattering in a single proton-proton collision. Spin correlations between two partons in a proton are shown to change the overall rate of the process and to induce characteristic angular correlations between the decay leptons of the two gauge bosons.
Enhanced diphoton rates at Fermi and the LHC
Authors: Schmidt-Hoberg Kai , Staub Florian , Winkler Martin Wolfgang
Published: January 2013

Abstract

We show that within MSSM singlet extensions the experimental hints beyond the standard model from the Fermi LAT telescope as well as from the LHC can be explained simultaneously while being consistent with all experimental constraints. In particular we present an example point which features a ∼ 130 GeV lightest neutralino with an annihilation cross section into photons consistent with the indication from the Fermi satellite with simultaneously the right relic abundance, a continuum photon spectrum consistent with observation, direct detection cross section below the experimental limits, electroweak observables consistent with experiment and a 125 GeV light Higgs boson with a slightly enhanced h → γγ rate.
Can R-parity violation hide vanilla supersymmetry at the LHC?
Authors: Asano Masaki , Rolbiecki Krzysztof , Sakurai Kazuki
Published: January 2013

Abstract

Current experimental constraints on a large parameter space in supersymmetric models rely on the large missing energy signature. This is usually provided by the lightest neutralino which stability is ensured by R-parity. However, if R-parity is violated, the lightest neutralino decays into the standard model particles and the missing energy cut is not efficient anymore. In particular, the U DD type R-parity violation induces the neutralino decay to three quarks which potentially leads to the most difficult signal to be searched at hadron colliders. In this paper, we study the constraints on R-parity violating supersymmetric models using a same-sign dilepton and a multijet signatures. We show that the gluino and squarks lighter than TeV are already excluded in the constrained minimal supersymmetric standard model with the R-parity violation if their masses are approximately equal. We also analyze constraints in a simplified model with the R-parity violation. We compare how the R-parity violation changes some of the observables typically used to distinguish a supersymmetric signal from standard model backgrounds.
Lipid Lowering and Antioxidant Effect of Miglitol in Triton Treated Hyperlipidemic and High Fat Diet Induced Obese Rats
Authors: Shrivastava Atul , Chaturvedi Upma , Singh Shiv Vardan , Saxena Jitendra Kumar , Bhatia Gitika
Published: January 2013

Miglitol, an anti‐diabetic drug, has been shown to reduce plasma lipids and inhibit free radical generation. The anti‐hyperlipidemic and antioxidant effects of miglitol were studied in triton‐induced hyperlipidemic rats and high fat diet‐fed obese rats. Plasma cholesterol and triglycerides levels were significantly lowered by miglitol at 100 mg/kg body weight doses. Miglitol inhibited generation of superoxide anion and hydroxyl free radicals by 14 and 31 % in enzymatic systems and 19 and 25 % in non‐enzymatic systems, respectively. The in‐vitro effect of the drug on adipogenesis using 3T3‐L1 preadipocytes at 2‐, 5‐ and 10‐μM concentrations showed significant inhibition of adipogenesis (34.2 %) at 10‐μM concentration. High fat diet‐fed rat model was used to investigate anti‐hyperlipidemic, anti‐obesity and antioxidant effect of miglitol. Miglitol increased the activities of lecithin‐cholesterol‐acyltransferase (19 %), post heparin lipolytic activity (26 %), lipoprotein lipase (26 %) and triglyceride lipase (31 %) which result in a decrease in plasma lipid levels. The antioxidant enzymes viz., catalase, superoxide dismutase, glutathione peroxidase, glutathione reductase and thioredoxin reductase were increased by the drug in the treated animals. The antihyperlipidemic and antioxidant effect of miglitol can be correlated to its effect on different enzymes and it can be used for inhibiting the development of cardiovascular diseases.
Esterification of Fatty Acids in Greases to Fatty Acid Methyl Esters with Highly Active Diphenylamine Salts
Authors: Ngo Helen L. , Vanselous Heather , Strahan Gary D. , Haas Michael
Published: January 2013

Diphenylamine sulfate (DPAS) and diphenylamine hydrochloride (DPACl) salts were found to be highly active catalysts for esterification and substantial transesterification of inexpensive greases to fatty acid methyl esters (FAME). In the presence of catalytic amounts of DPAS or DPACl and excess methanol, the free fatty acids as well as the acylglycerols in waste greases were converted to FAME at 125 °C within 1 h. Although the DPAS and DPACl catalysts were found to have similar catalytic activities to their parent liquid acids (i.e., sulfuric and hydrochloric acids) the diphenylammonium salts are much easier to work with than concentrated liquid acids.
Coming to Rome: Some Anglo Catholic Life Histories and Religious Transition
Authors: Rymarz Richard
Published: January 2013

This study examined religious transition in one Anglican Catholic Church of Canada community. The purpose of the study was twofold. Firstly, it sought to provide some account and social record of a significant event for both the Catholic and Anglican communities. Secondly, it sought to apply some of the theory surrounding religious transition to this very recent case of some Anglo Catholics in Canada.
Relationship between dental caries status and anemia in children with severe early childhood caries
Authors: Tang Ru‐Shing , Huang Meng‐Chuan , Huang Shun‐Te
Published: January 2013

Severe early childhood caries (SECC) is a public health problem among preschool children. Malnutrition is a condition commonly prevalent in children with SECC. This study investigated the nutritional status among preschool children with SECC. Children with SECC (n = 101) aged 2–5 years from the Division of Pediatric Dentistry in an academic hospital in Southern Taiwan were recruited for our cross‐sectional study. The nutritional status of the children was assessed based on anthropometric measurements and clinical tests. By applying the criteria established by the World Health Organization, we found that 9% and 46% of the children with SECC were diagnosed as being anemic and iron deficient, respectively. Using national standards for the body mass index, 30% of children with SECC were classified as underweight. The relationship between the caries status of the children and anemia was examined using multivariable logistic regression analysis (p < 0.05). Our results show that SECC is strongly associated with anemia (7.25‐fold), indicating that clinicians and dentists should provide treatment to improve both the oral hygiene and the nutritional status of children with SECC.
The lysine specific demethylase‐1 (LSD1/KDM1A) regulates VEGF‐A expression in prostate cancer
Authors: Kashyap Vasundhra , Ahmad Shafqat , Nilsson Emeli M. , Helczynski Leszek , Kenna Sinéad , Persson Jenny Liao , Gudas Lorraine J. , Mongan Nigel P.
Published: January 2013

Recurrent prostate cancer remains a major clinical challenge. The lysine specific demethylase‐1 (LSD1/KDM1A), together with the JmjC domain‐containing JMJD2A and JMJD2C proteins, have emerged as critical regulators of histone lysine methylation. The LSD1–JMJD2 complex functions as a transcriptional co‐regulator of hormone activated androgen and estrogen receptors at specific gene promoters. LSD1 also regulates DNA methylation and p53 function. LSD1 is overexpressed in numerous cancers including prostate cancer through an unknown mechanism. We investigated expression of the LSD1 and JMJD2A in malignant human prostate specimens. We correlated LSD1 and JMJD2A expression with known mediators of prostate cancer progression: VEGF‐A and cyclin A1. We show that elevated expression of LSD1, but not JMJD2A, correlates with prostate cancer recurrence and with increased VEGF‐A expression. We show that functional depletion of LSD1 expression using siRNA in prostate cancer cells decreases VEGF‐A and blocks androgen induced VEGF‐A, PSA and Tmprss2 expression. We demonstrate that pharmacological inhibition of LSD1 reduces proliferation of both androgen dependent (LnCaP) and independent cell lines (LnCaP: C42, PC3). We show a direct mechanistic link between LSD1 over‐expression and increased activity of pro‐angiogenic pathways. New therapies targeting LSD1 activity should be useful in the treatment of hormone dependent and independent prostate cancer.
Suppression of the growth of human colorectal cancer cells by therapeutic stem cells expressing cytosine deaminase and interferon‐β via their tumor‐tropic effect in cellular and xenograft mouse models
Authors: Yi Bo-Rim , Park Min-Ah , Lee Hye-Rim , Kang Nam-Hee , Choi Kelvin J. , Kim Seung U. , Choi Kyung-Chul
Published: January 2013

Genetically engineered stem cells (GESTECs) exhibit a potent therapeutic efficacy via their strong tumor tropism toward cancer cells. In this study, we introduced the human parental neural stem cells, HB1.F3, with the human interferon beta (IFN‐β) gene which is a typical cytokine gene that has an antitumor effect and the cytosine deaminase (CD) gene from Escherichia coli (E. coli) that could convert the non‐toxic prodrug, 5‐fluorocytosine (5‐FC), to a toxic metabolite, 5‐fluorouracil (5‐FU). Two types of stem cells expressing the CD gene (HB1.F3.CD cells) and both the CD and human IFN‐β genes (HB1.F3.CD.IFN‐β) were generated. The present study was performed to examine the migratory and therapeutic effects of these GESTECs against the colorectal cancer cell line, HT‐29. When co‐cultured with colorectal cancer cells in the presence of 5‐FC, HB1.F3.CD and HB1.F3.CD.IFN‐β cells exhibited the cytotoxicity on HT‐29 cells via the bystander effect. In particular, HB1.F3.CD.IFN‐β cells showed the synergistic cytotoxic activity of 5‐FU and IFN‐β. We also confirmed the migration ability of HB1.F3.CD and HB1.F3.CD.IFN‐β cells toward HT‐29 cells by a modified migration assay in vitro, where chemoattractant factors secreted by HT‐29 cells attracted the GESTECs. In a xenograft mouse model, the volume of tumor mass was decreased up to 56% in HB1.F3.CD injected mice while the tumor mass was greatly inhibited about 76% in HB1.F3.CD.IFN‐β injected mice. The therapeutic treatment by these GESTECs is a novel strategy where the combination of the migration capacity of stem cells as a vector for therapeutic genes towards colorectal cancer and a synergistic antitumor effect of CD and IFN‐β genes can selectively target this type of cancer.
WAR, CAPITAL, AND WAGES: A NEW ECONOMIC THEORY OF “THE GREAT DIVERGENCE”
Authors: Goldstone Jack A.
Published: January 2013

Jean-Laurent Rosenthal, a distinguished economic historian, and R. Bin Wong, an eminent world historian and specialist on imperial China, have collaborated in this effort to shed light on the causes of the eighteenth-century economic divergence of China and Europe. This book has many of the virtues one would expect from such a collaboration – keen insights into comparative history, explicit models of economic relationships, and novel ideas regarding causation. Yet it also has some defects that reflect this combination: at some points in their argument, the logic of models seems to outweigh historical facts. At other points, details of history that don't fit the models, such as the history of productivity gains in agriculture in imperial China, are neglected. I shall start with the virtues of their arguments, and then discuss some particulars that lead me to question their view.
Enabler for Safety Improvements in Air Traffic Control
Authors: Ek Åsa , Arvidsson Marcus
Published: January 2013

Air traffic control activities demand a high level of safety performance. Methods for identifying and monitoring work and situational factors to enable safety performance improvements are rare. This paper reports on the development of such a questionnaire-based tool for the Swedish air navigation services provider. Results from interviews specified eight aspects to be assessed by the questionnaire: safety culture, commitment to safety, organizational climate, psychosocial work environment, leadership, communication, employee participation, and areas of conflict. The questionnaire functioned well in a pilot study. The study proved the relevance of the items and yielded responses identifying organizational system weaknesses and potential latent conditions regarding risk and safety. Key enablers for success of the tool were found to be management commitment and involvement of all organizational levels.
Newborn neuroblasts feel the field in the adult brain
Authors: Chen Sisi , Schaffer David V
Published: January 2013

A paper in this issue of EMBO reports shows that endogenous electric currents exist in the adult mouse brain and that they may guide neuroblast migration. These findings and their implications are discussed here.