bluuebunny/crossref_metadata_2025 huggingface dataset:
Synthesis and antiviral activity of novel pyrazole amides containing α‐aminophosphonate moiety
Authors: Wu Lintao , Song Baoan , Bhadury Pinaki S. , Yang Song , Hu Deyu , Jin Linhong
Published: January 2011

A series of novel pyrazole amides J1, J2, J3, J4, J5, J6, J7, J8, J9, J10, J11, J12, J13, J14, J15 containing an α‐aminophosphonate moiety were synthesized and subsequently characterized by spectral (IR, 1H‐, 13C‐, 31P‐, and 19F‐NMR) data and elemental analysis. The racemic sample of J1 was further separated into its enantiomers under normal‐phase condition on two immobilized polysaccharide‐based chiral stationary phases (Chiralpak IA and Chiralpak IC). The synthesized compounds revealed certain degree of antiviral activity in the bioassay. The title compounds (J3, J10, and J12) showed some curative activities (39.9%, 41.8%, 50.1%, respectively) against tobacco mosaic virus at 0.5 mg/mL. J. Heterocyclic Chem., 00, 00 (2011).
Microwave‐mediated synthesis and antibacterial activity of some novel 2‐(substituted biphenyl) benzimidazoles via Suzuki‐Miyaura cross coupling reaction and their N‐substituted derivatives
Authors: Raut Changdev Namdev , Bharambe Shailendra Mitharam , Pawar Yogesh Ashok , Mahulikar Pramod Pandurang
Published: January 2011

A series of some novel 2‐(substituted biphenyl) benzimidazoles and their N‐substituted derivatives were synthesized via microwave‐mediated Suzuki‐Miyaura coupling of 2‐(4‐iodophenyl)‐1H‐benzimidazole or 2‐(4‐iodophenyl)‐6‐amino‐1H‐benzimidazole and arylboronic acids. The method reported herein offers advantageous shorter reaction times, higher yields and is applicable to a large set of substrates. All the synthesized compounds were screened for their antibacterial activity against Staphylococcus aureus and Salmonella typhimurium bacterial species. J. Heterocyclic Chem., (2011).
Establishment of A431 cell membrane chromatography‐RPLC method for screening target components from Radix Caulophylli
Authors: Hou Xiaofang , Wang Sicen , Hou Jingjing , He Langchong
Published: January 2011

We describe here an analytical method of A431 cell membrane chromatography (A431/CMC) (CMC, cell membrane chromatography) combined with RPLC for recognition, separation, and identification of target components from traditional Chinese medicines (TCMs) Radix Caulophylli. The A431 cells with high expressed epidermal growth factor receptor (EGFR) were used to prepare the stationary phase in the CMC model. Retention fractions on the A431‐CMC model were collected using an automated fraction collection and injection module (FC/I). Each fraction was analyzed by RPLC under the optimized conditions. Gefitinib and erlotinib were used as standard compounds to investigate the suitability and reliability of the A431 cell membrane chromatography‐RPLC method prior to screening target component from Radix Caulophylli total alkaloids. The results indicated that caulophine and taspine were the target component acting on the epidermal growth factor receptor. This method could be an efficient way in drug discovery using natural medicinal herbs as a source of novel compounds.
Nowcasting thunderstorms with graph spectral distance and entropy estimation
Authors: Chaudhuri Sutapa , Middey Anirban
Published: January 2011

The aim of the present study is to forecast thunderstorms over Kolkata (22°32′N, 88°20′E), India, during the pre‐monsoon season (April–May) with graph spectral distance and entropy analysis. Graph vertices represent points connected by lines or edges, and lifting condensation level, convective condensation level, level of free convection, freezing level, level of neutral buoyancy and the surface level are taken as the input of the graph vertices. The variation in the most probable distance between the vertices is investigated. The result reveals a particular orientation of the vertex distances for thunderstorm days which is significantly different from the non‐thunderstorm days. The reference graphs for thunderstorm and non‐thunderstorm days are formed using the most probable vertex distances. The spectral distance between the reference graph and the graphs corresponding to thunderstorms are computed with the data collected during the period 1997–2009. The entropies, or the measure of disorderliness or uncertainty, are estimated for the graph distance matrices. The result shows that the thunderstorm days possess lower distance entropy than the non‐thunderstorm days. This indicates that the reference graph that has been constructed for thunderstorms is more consistent. The result further depicts that the forecast accuracy through the present method is 98% with 1 h lead time, whereas the accuracy is 93% with 6 h lead time. The forecast is validated with the India Meteorological Department observations for the years 2007, 2008 and 2009. Copyright © 2011 Royal Meteorological Society
Methylmercury and Brain Development: Imprecision and Underestimation of Developmental Neurotoxicity in Humans
Authors: Grandjean Philippe , Herz Katherine T.
Published: January 2011

Methylmercury is now recognized as an important developmental neurotoxicant, though this insight developed slowly over many decades. Developmental neurotoxicity was first reported in a Swedish case report in 1952, and from a serious outbreak in Minamata, Japan, a few years later. Whereas the infant suffered congenital poisoning, the mother was barely harmed, thus reflecting a unique vulnerability of the developing nervous system. Nonetheless, exposure limits for this environmental chemical were based solely on adult toxicity until 50 years after the first report on developmental neurotoxicity. Even current evidence is affected by uncertainty, most importantly by imprecision of the exposure assessment in epidemiological studies. Detailed calculations suggest that the relative imprecision may be as much as 50%, or greater, thereby substantially biasing the results toward the null. In addition, as methylmercury exposure usually originates from fish and seafood that also contains essential nutrients, so‐called negative confounding may occur. Thus, the beneficial effects of the nutrients may appear to dampen the toxicity, unless proper adjustment is included in the analysis to reveal the true extent of adverse effects. These problems delayed the recognition of low‐level methylmercury neurotoxicity. However, such problems are not unique, and many other industrial compounds are thought to cause developmental neurotoxicity, mostly with less epidemiological support than methylmercury. The experience obtained with methylmercury should therefore be taken into account when evaluating the evidence for other substances suspected of being neurotoxic. Mt Sinai J Med 78:107–118, 2011 © 2011 Mount Sinai School of Medicine
Children's Health and the Environment: An Overview
Authors: Landrigan Philip J. , Miodovnik Amir
Published: January 2011

Environmental pediatrics, the branch of pediatric medicine that studies the influence of the environment on children's health, has in the past decade grown exponentially. Rising rates of pediatric chronic disease and growing recognition of children's extensive exposures and great vulnerabilities to toxic hazards in the environment have catalyzed this expansion. New scientific initiatives have resulted. They include 14 Centers for Children's Environmental Health and Disease Prevention Research supported by the US National Institutes of Health and the US Environmental Protection Agency; a global network of Pediatric Environmental Health Specialty Units supported by the US Centers for Disease Control and Prevention/Agency for Toxic Substances and Disease Registry; new postdoctoral training programs in pediatric environmental medicine; and the National Children's Study, the largest prospective epidemiological study of children's health ever undertaken in the United States, which launched in 2009 and will follow 100,000 children from conception to age 21 to assess environmental influences on health and development. These research initiatives have delineated the exquisite vulnerability of fetuses, infants, and children to toxic hazards in the environment. They have led to discovery of new environmental causes of disease and disability in children. This issue of The Mount Sinai Journal of Medicine focuses on children's health and the environment. We have brought together thought leaders in children's environmental health to critically examine new research findings, to explore new opportunities for translating research to treatment and prevention, and to offer a vision for the future of this rapidly expanding field. Mt Sinai J Med 78:1–10, 2011. © 2011 Mount Sinai School of Medicine
Epidemiology of potentially inappropriate medication use in elderly patients in Japanese acute care hospitals
Authors: Sakuma Mio , Morimoto Takeshi , Matsui Kunihiko , Seki Susumu , Kuramoto Nobuo , Toshiro Jinichi , Murakami Junji , Fukui Tsuguya , Saito Mayuko , Hiraide Atsushi , Bates David W
Published: January 2011

Purpose

The elderly receive many medications which may have adverse effects. Little evidence is available about the epidemiology of potentially inappropriate medications being prescribed to the elderly in Japan as defined by the Beers criteria, or whether or not these medications result in harm when used in this population.

Methods

We conducted a prospective cohort study of patients aged ≥65 years who were admitted to three acute care hospitals in Japan. Trained research nurses followed up patients from randomly selected wards and collected data about their medications and all potential adverse drug events (ADEs). Two independent reviewers evaluated all the data. The use of potentially inappropriate medications and their effects on patients were identified using the updated Beers criteria.

Results

A total of 2155 elderly patients were eligible; 56.1% received at least one drug listed in the Beers criteria (BL drug). The rates of BL drug prescriptions were 103.8 per 100 admissions and 53.7 per 1000 patient‐days, and the incidence rate of ADEs related to BL drugs was 1.7 per 100 BL drug prescriptions. Among patients aged ≥65 years, relatively younger patients (p = 0.0002) and those with less complications (p = 0.04) were likely to be prescribed BL drugs.

Conclusions

Although BL drugs were frequently prescribed to elderly Japanese inpatients, the incidence of related ADEs appeared infrequent. These data suggest that re‐evaluation of the appropriateness of the Beers criteria is needed before they are used in Japan and other nations to assess quality or for decision support. Copyright © 2011 John Wiley & Sons, Ltd.
Composite Energetic Materials Containing Nitrotriazalone Formed by Molecular Inclusion
Authors: King Rachel J. , Salvatore Kimberley , Davies Philip J. , Smith Matthew W. , Wainwright Kevin P.
Published: January 2011

The explosive properties of inclusion compounds containing the monoanion of the energetic compound 3‐nitro‐1,2,4‐triazol‐5‐one (NTO−) non‐covalently bound to either of two larger, energetic, receptor complexes, namely 1‐(2,4‐dinitrophenyl)‐1,4,7,10‐tetraazacyclododecanezinc(II) or 1‐(2,4‐dinitrophenyl)‐1,4,7,10‐tetraazacyclododecanecopper(II), both as their monoperchlorate salts, are reported. The sensitivity of the receptor host–guest complexes to electrostatic discharge or friction was not found to differ from that displayed by the separate components. However, for thermal sensitivity it was found that whereas NTO− desensitized the Zn(II) receptor complex it sensitized the Cu(II) receptor complex. For sensitivity to impact, measured using the Rotter impact test, it was found that NTO− sensitized the Zn(II) receptor complex, but desensitized the Cu(II) receptor complex.
Observation of insulating–insulating monoclinic structural transition in macro‐sized VO2 single crystals
Authors: Mun Bongjin Simon , Chen Kai , Leem Youngchul , Dejoie Catherine , Tamura Nobumichi , Kunz Martin , Liu Zhi , Grass Michael E. , Park Changwoo , Yoon Joonseok , Lee Y. Yvette , Ju Honglyoul
Published: January 2011

VO2 single crystals with unprecedented quality, exhibiting a first‐order metal–insulator transition (MIT) at 67.8 °C and an insulator –insulator transition (IIT) at ∼49 °C, are grown using a self‐flux evaporation method. Using synchrotron‐based X‐ray microdiffraction analysis, it is shown that the IIT is related to a structural phase transition (SPT) from the monoclinic M2 phase to the M1 phase upon heating while the MIT occurs together with a SPT of M1 to the rutile R phase. All previous reports have shown that VO2 exists in the M1 phase at room temperature in contrast to the M2 phase observed in this work. We suggest that internal strain inside single crystal VO2 may generate the previously unobserved IIT and the unusual room temperature structure. (© 2011 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Is wood pre‐treatment essential for tree‐ring nitrogen concentration and isotope analysis?
Authors: Doucet Annick , Savard Martine M. , Bégin Christian , Smirnoff Anna
Published: January 2011

Tree‐ring nitrogen concentrations and isotope ratios (δ15N) are gaining in popularity for environmental research although their use is still debated because of nitrogen mobility in tree stems. Modern studies generally present results on wood that is pre‐treated to remove soluble nitrogen compounds and to minimize the impact of radial translocation on tree‐ring nitrogen environmental records. However, the necessity to use such pre‐treatment has never been fully assessed. Here we compare the nitrogen concentrations and δ15N values of two wood preparation protocols applied to beech and red spruce tree rings for the removal of soluble compounds from ring pairs with non pre‐treated tree rings. For both tree species, pre‐treatment did not minimize the radial patterns of tree‐ring nitrogen concentrations and the increasing concentration trends that are coincident with the heartwood‐sapwood boundary. Therefore, even if the tree‐ring nitrogen concentrations are slightly modified by pre‐treatment, these concentrations are considered to reflect internal stem processes rather than environmental conditions in both species. The δ15N values were similar for untreated and pre‐treated ring pairs, suggesting that wood pre‐treatment did not substantially change the δ15N values and temporal trends in ring series. In addition, tree‐ring δ15N series of untreated and pre‐treated wood did not show any sign of influence of the heartwood‐sapwood boundary in either tree species, indicating that nitrogen translocation did not generate significant isotopic fractionation. We therefore suggest that untreated ring δ15N values of beech and red spruce trees can be used for environmental research. Copyright © 2011 John Wiley & Sons, Ltd.
Characterisation of a modified oligonucleotide together with its synthetic impurities using accurate mass measurements
Authors: Smith Marco
Published: January 2011

Oligonucleotide‐based drugs are beginning to establish themselves within the pharmaceutical industry as important agents in the treatment of various disease states with the potential of exhibiting high specificity with gene targeted therapies. Recent studies regarding RNA interference has stimulated interest in this field. There are now an increasing number of oligonucleotide‐based pharmaceutical products in various stages of clinical development for the treatment of life‐threatening diseases. As a result, the production of synthetic oligonucleotides has become increasingly important, with both antisense and RNAi‐related oligonucleotides under development as therapeutic agents. One potential drug candidate currently under development at GlaxoSmithKline, is a 2′‐O‐methyl phosphorothioate in which the non‐bridging oxygens of the phosphate diester are replaced with sulphur. Oligonucleotides are polymeric sequences made from an array of nucleotides (RNA, DNA and their respective analogs) usually ranging from 20–100 nucleotides. The polar nature, low thermal stability, complexity and large molecular weights of oligonucleotides have posed a challenge for the analysis of oligonucleotides by mass spectrometry. This paper demonstrates the use of negative ion electrospray with a combination of high resolution and high mass accuracy for the characterisation of oligonucleotides with the intention of supporting an evidence of structure document for a regulatory submission. This is a new area within the mass spectrometry field and as such there is limited software amongst the instrument companies for the data processing for the analysis of these compounds. Therefore, many of the examples in the literature only use mass spectrometry to generate average molecular weights by deconvoluting the multiple charged states observed to give an average molecular weight; under‐utilizing the capability of high‐resolution instruments. Copyright © 2011 John Wiley & Sons, Ltd.
Johnson‐Lindenstrauss lemma for circulant matrices**
Authors: Hinrichs Aicke , Vybíral Jan
Published: January 2011

We prove a variant of a Johnson‐Lindenstrauss lemma for matrices with circulant structure. This approach allows to minimize the randomness used, is easy to implement and provides good running times. The price to be paid is the higher dimension of the target space k = O(ε−2 log3
n) instead of the classical bound k = O(ε−2 log n). © 2011 Wiley Periodicals, Inc. Random Struct. Alg., 2011
Maximum common subgraph isomorphism algorithms and their applications in molecular science: a review
Authors: Ehrlich Hans‐Christian , Rarey Matthias
Published: January 2011

The intuitive description of small and large molecules using graphs has led to an increasing interest in the application of graph concepts for describing, analyzing, and comparing small molecules as well as proteins. Graph theory is a well‐studied field and many applications are present in various scientific disciplines. Recent literature describes a number of successful applications to biological problems. One of the most applied concepts aims at finding a maximal common subgraph (MCS) isomorphism between two graphs. We review exact MCS algorithms, especially designed for graphs obtained from small and large molecules, and give an overview of their successful applications. © 2011 John Wiley & Sons, Ltd. WIREs Comput Mol Sci 2011 1 68–79 DOI: 10.1002/wcms.5

This article is categorized under:

Structure and Mechanism > Molecular Structures

Computer and Information Science > Chemoinformatics

Computer and Information Science > Computer Algorithms and Programming
Die Kristallstruktur von Berylliumamid, Be(NH2)2
Authors: Jacobs Von H.
Published: January 2011

Inhaltsübersicht. Die röntgenographische Untersuchung von Einkristallen des Beryllium‐amids ergab, daß die Verbindung tetragonal kristallisiert.

a = 10.170 ± 0.005 Å. c = 16,137 ± 0,008 Å und c/a = 1,587, in der Raumgruppe I41/acd mit 32 Formeleinheiten in der Elementarzelle. Es wurden die Lagen aller Atome einschließlich derer des Wasserstoffs bestimmt.

Die Struktur des Be(NH2)2 leitet sich von einem stark verzerrten, kubisch dichten Anionenteilgitter ab. Die Kationen befinden sich derart in Tetraederlürken. daß jeweils 4 Be2+‐Ionen ein regulärs Tetraeder mit den kürzesten Be — Be‐Abständen bilden. Dadurch entstehen Einheiten, die sich als Be4(NH2)6(NH2)4/2 wiedergeben lassen, wobei die äußeren 4 Amidionen als Brückenanionen für die dreidimensionale Verknüpfung wirken. Die Ausrichtung der Amidionen wird beschrieben und mit den Ergebnissen früherer Untersuchungen an venvandten Metallamiden verglichen.

Crystal Structure of Beryllium Amide, Be(NH2)2

Abstract. The x‐ray investigation of single crystals of beryllium amide led to the following results. The compound crystallizes tetragonally a = 10.170 ± 0.005 Å, c = 16.137 ± 0.008 Å, and c/a = 1.587.

The space group is I41/acd. The lattice contains 32 formula units. The positions of all atoms including hydrogen were determined.

The structure of Be(NH2)2 can be described by a strongly deformed cubic closepacking of anions. The cations occupy tetrahedral interstices so that 4 Be2+ ions form a regular tetrahedron with the shortest Be—Be distances. This causes units, which can be described by Be4(NH2)6(NH2)4/2 Whereas the outer 4 amide ions serve as bridging anions to give a threedimensional arrangement.

The orientation of the amide ions is given and compared with earlier results on similar metal amides.
Untersuchung des Systems Na/La/NH3
Authors: Jacobs Von H. , Scholze H.
Published: January 2011

Inhaltsübersicht. Im System Na/La/NH3 warden Amidpräparate durch Umsetzung der Metalle Na und La mit Ammoniak bei 3000–5000 atm NH3‐Druck und bei Temperaturen von 250–500°C dargestellt. Das Molverhältnis der Ausgangsmetalle reichte von Na: La = 9:1 bis 1:2.

Na3La(NH2)6 ließ sich mit einer röntgenographischen Einkristalluntersuchung charakterisieren: A = 22,11 ± 0,01 Å, b = 11,15 ± 0,01 Å und c = 7,375 ± 0,006 Å; N = 8, Fddd (Nr. 70). Neben dieser Verbindung und dem binären Amid des Lanthans existiert wahrscheinlich bei tiefen Reaktions‐temperaturen ein schlecht kristallisierendes Na‐ärmeres Amidometallat.

Die thermische Zersetzung von Amidpraparaten (Na: La = 3:1 und 1:1) führte zu zwei mikro‐kristallinen ternaren Phasen, einem Amid — Imid sowie zu einem Imid — Nitrid; als Endprodukte ergaben sich LaN neben unzersetztem NaNH2.

Investigation of the System Na/La/NH3

Abstract. In the system Na/La/NH3 amides were prepared by the reaction of the metals Na and La with ammonia. The ammonothermal synthesis was used starting with a molar ratio of the metals ranging from Na: La = 9:1 to 1:2 at NH3‐pressures from 3000 to 5000 atm and temperatures from 250 to 500°C.

Na3La(NH2)6 was characterized by an x‐ray single crystal inv estigation: A = 22.11 ± 0.01 Å, b = 11.15 ± 0.01 Å, and c = 7.375 ± 0.006 Å; N = 8, Fddd (No. 70). Beside this compound and the binary Lanthanum amide another bad crystallizing compound with a lower sodium content may exist.

The thermal degradation of the amides (Na: La = 3:1, and 1:1) led to two microcrystalline ternary phases, an amide – imide and an imide – nitride; binary LaN and undecomposed NaNH2 are the endproducts.
Diazidophosphate. Darstellung und Molekülspektren
Authors: Volgnandt Peter , Laber Rolf‐Armin , Schmidt Armin
Published: January 2011

Inhaltsübersicht. Na‐ und Tetraalkylammonium‐diazidophosphate (Ia–c) lassen sich durch Hydrolyse der entsprechenden Hexaazidophosphate darstellen. Die Tetraalkylammonium‐Salze reagieren mit Antimon(V)‐chlorid zum Tetrachloroantimon(V)‐diazidophosphat(II). Die Schwingungs‐und 31P‐NMR‐Spektren werden diskutiert.

Diazidophosphates. Preparation and Molecular Spectra

Abstract. Na‐ nnd tetraalkylammonium‐diazidophosphates (Ia–c) can be prepared by hydroysis of the corresponding hexaazidophosphates. The tetraalkylammonium salts react with antimony(V) chloride to yield tetrachloroantimony(V) diazidophosphate(II). The vibrational and 31P‐n.m.r. spectra are discussed.
Beiträge zur Chemie der Alkylverbindungen von Übergangsmetallen. XXI [1] Versuche zur Alkylierung von Vanadin(IV)‐chlorid und Vanadinoxidtrichlorid
Authors: Jacob K. , Wagner S. , Schumann W. , Thiele K.‐H.
Published: January 2011

Inhaltsübersicht. Es wird über Reaktionen von Vanadin(IV)‐chlorid mit Zinkdialkylen und Bortrialkylen berichtet. Dabei entstehen aus Vanadin(IV)‐chlorid und Zinkdialkylen Komplexe des Vanadin(III)‐chlorids, Vanadin(II)‐chlorids und von Alkylvanadindichloriden mit Zinkchlorid, Alkylzinkchloriden oder Zinkdialkylen. Bortrialkyle bewirken die Bildung von reaktivem Vanadin(III)‐chlorid, das in Komplexe mit Diäthyläther der Formel VCl3 · n O(C2H5)2 (n = 1–3) übergeführt werden konnte.

Contributions to the Chemistry of Transition Metal Alkyl Compounds. XXI. Experiments for the Alkylation of Vanadium Tetrachloride and Vanadium Oxidetrichloride

Abstract. It is reported on experiments for alkylating vanadium tetrachloride by means of zinc dialkyls and boron trialkyls. Zinc dialkyls causes the formation of complexes of vanadium tetrachloride, vanadium trichloride and alkyl vanadium dichlorides with zinc chloride, alkyl zinc chlorides and zinc dialkyls. In the reactions with boron trialkyls high reactive vanadium trichloride is formed, which reacts with diethyl ether to complexes with the formula VCl3 · n O(C2H5)2 (n = 1–3).
The Crystal Structure of Mer‐Trans (NH3‐NH2)‐Potassium Trinitroglycinatoamminecobaltate(III) Monohydrate
Authors: Herak R. , Prelesnik B.
Published: January 2011

The crystals of K[CoNH3gly(NO2)3] · H2O belong to monoclinic system, space group P21/c, a = 9.985(4), b = 9.384(3), c = 12.136(7) Å, β = 107.14(3)°, Z = 4. The structure was solved by the heavy atom method and refined by full‐matrix least squares calculations to R = 0.048 and Rw = 0.044 for 897 independent nonzero reflexions, measured on a Syntex P&1macr; diffractometer. The crystal structure is built of K catione, complex anions and water molecules. The coordination around the cobalt atom is slightly distorted octahedral, with nitro groups in meridional arrangement. The nitrogen atoms from the glycine ligand and from ammonia are in the trans position. The metal—glycine five‐membered ring has the conformation of an asymmetric envelope.

Die Kristallstruktur des K[CoNH3gly(NO2)3] · H2O

Inhaltsübersicht. Die Kristalle des K[CoNH3gly(NO2)3] · H2O gehören zum monoklinen System, Raumgruppe P21/c, a = 9,985(4), b = 9,384(3), c = 12,136(7) A, β = 107,14(3), Z = 4. Die Struktur wurde durch die Schweratom‐Methode bestimmt und verfeinert mit dem “full‐matrix least squares”‐Programm, R = 0,048 und Rw = 0,044 für 897 unabhängige Nicht‐Null‐Reflexe. Die Kristallstruktur wird aus K‐Kationen, Komplex‐Anionen und Wassermolekeln aufgebaut. Die oktaedrische Koordination um das Kobaltatom ist leicht gestört, mit Nitrogruppen in meridionaler Anordnung. Die Stickstoffatome des Glycons und Ammoniaks sind in trans‐Stellung. Der fünfglied rige Metall‐Glycin‐Ring hat die Konformation einer asymmetrischen Hülle.

It is a pleasure to thank Professor M. B. Celap nnd Mr. M. J. Malinar for providing the crystal and for many helpful discussions and to Professor I. Krstanović and Mr. S. Djurić for the collection of the data on Syntex diffractometer.
Ammonium‐Alkali‐Hexafluorometallate(lll) vom Elpasolith‐Typ
Authors: Massa W.
Published: January 2011

Inhaltsübersicht. Durch Festkörperreaktion in Gold‐ oder Platinampullen unter Druck wurde die Darstellung von Ammonium‐Alkali‐Hexafluorometallaten(III) vom Typ (NH4)2AMF6 (A = Li, Na, K, Rb) und A2NH4MF6 (A = Eb, Cs) mit M = Al, Ga, Cr, Fe und V versucht. Die Verbindungen (NH4)2NaMF6, (NH4)2KMF6 und Cs2NH4MF6 kristallisieren kubisch flächenzentriert im Elpasolith‐Typ, wie aus Röntgenpulveraufnahmen, z. T. auch durch Intensitätsrechnung, belegt wird. Die Ammoniumionen liegen hier entweder in reiner 12facher (Na‐ und K‐Verbindung) oder in reiner 6facher Koordination (Cs‐Verbindung) vor.

Ammonium Alkali Hexafluorometallates(III) of Elpasolite Type

The preparation of ammonium alkali hexafluorometallates(III) of type (NH4)2AMF6 (A = Li, Na, K, Rb) and A2NH4MF6 (A = Rb, Cs), where M means Al, Ga, Cr, Fe and V, was attempted (by solid state reaction in sealed gold or platinum tubes under pressure. The compounds (NH4)2NaMF6, (NH4)2KMF6 and Cs2NH4MF6 crystallize cubic face centered in the elpasolite structure as could be showed by X‐ray powder patterns, in part by calculations of intensities. The ammonium ion have the coordination number 12 (Na and K compounds) or 6 respectively (Cs compounds).
Massenspektroskopische Untersuchungen an Vanadinsäureestern. II [1]: Fragmentierungsreaktionen der Vanadinsäureester
Authors: Adler B.
Published: January 2011

Inhaltsübersicht. In Trialkoxi‐ und Triphenoxivanadaten muß man eine dynamische Ladungsverteilung auf den drei Liganden annehmen; die Lokalisierung der positiven Ladung auf der V = O‐Gruppe ist dagegen unwahrscheinlich. Es fehlen deshalb massenspektroskopische Reaktionen mit der V = O‐Gruppe als Reaktionszentrum. Fragmentierungereaktionen an den O—C‐Gruppen liefern starke Fragmentpeaks. Die wechselnde Ladungsverteilung auf diesen Gruppen ist die Ursache massenspektroskopischer Wechselwirkungsreaktionen, bei denen neben Reaktionen aktivierter H‐Atome in αPositionen auch eine Beteiligung von β‐H‐Atomen nachgewiesen wurde.

Mass Spectrometric Investigations on Vanadic Acid Esters. II. Decomposition Reactions of Vanadic Acid Esters

In the trialkoxy‐ and triphenoxivanadates a dynamic charge distribution on the three ligands must be accepted. Otherwise a localisation of positive charge on the V = O group is not probable, so that there are no mass spectroscopic reactions with the V = O group as the reaction center. Decomposition reactions at the O—C group cause strong peaks. The differing of charge distribution on these gronps causes mass spect rometric interaction reactions involving reactions of activated α‐H atoms and β‐H atoms as well.
“At Least I'M Not Drink-Driving”: Formative Research for a Social Marketing Campaign to Reduce Drug-Driving among Young Drivers
Authors: Barrie Lance R. , Jones Sandra C. , Wiese Elizabeth
Published: January 2011

This paper reports on a qualitative study designed to examine young drivers’ knowledge and attitudes regarding drug-driving, as the formative research for a potential drug-driving social marketing program in the Australian Capital Territory (ACT). Drug driving has been found to be associated with motor vehicle accidents, particularly among younger drivers. However, the potential for social marketing in this area has received little attention. This study found that young people were not aware of the effects of drugs on driving, formed their perceptions of risk (both of getting caught and of impaired driving) based on other people's experiences, and felt that there were potential benefits to drug driving and substantial barriers to the alternative behaviours (such as using public transport).
Neural Interfaces for Control of Upper Limb Prostheses: The State of the Art and Future Possibilities
Authors: Schultz Aimee E. , Kuiken Todd A.
Published: January 2011

Current treatment of upper limb amputation restores some degree of functional ability, but this ability falls far below the standard set by the natural arm. Although acceptance rates can be high when patients are highly motivated and receive proper training and care, current prostheses often fail to meet the daily needs of amputees and frequently are abandoned. Recent advancements in science and technology have led to promising methods of accessing neural information for communication or control. Researchers have explored invasive and noninvasive methods of connecting with muscles, nerves, or the brain to provide increased functionality for patients experiencing disease or injury, including amputation. These techniques offer hope of more natural and intuitive prosthesis control, and therefore increased quality of life for amputees. In this review, we discuss the current state of the art of neural interfaces, particularly those that may find application within the prosthetics field.
Psychometrics of Dominant Right Hand During the 9‐Hole Peg Test: Differences Between Peg Placement and Removal
Authors: Koyama Tetsuo , Domen Kazuhisa , Yokoe Masaru , Sakoda Saburo , Kandori Akihiko
Published: January 2011

Objective

To assess psychometrics of hand dominance during the 9‐Hole Peg Test.

Subjects

Sixteen healthy volunteers (23‐40 years of age, 10 female and 6 male subjects, all fortuitously right handed).

Methods

As is conventional protocol, the total time to perform the task was recorded as a dexterity index. In addition, the relative distance between points (distal phalanges) on the index finger and thumb was continuously monitored by the use of a magnetic sensing system. Time required, mean values for peak distance, and cumulative total motion distance were analyzed separately for the peg‐placement and peg‐removal phases. Data for dominant and nondominant hands were compared by the use of paired t‐tests (P < .05).

Results

Total time to perform the 9‐Hole Peg Test was shorter for the dominant hands (mean, 18.65 seconds) than the nondominant hands (mean, 20.11 seconds). During the peg‐placement phase, lower values for peak distance, cumulative total motion distance, and time required were recorded for dominant hands, suggesting more efficient movement. By contrast, during peg‐removal phase, no statistically significant differences between dominant‐ and nondominant‐hand values were apparent.

Conclusions

Although healthy subjects perform the 9‐Hole Peg Test more efficiently using their dominant hands, the difference in measured dexterity was observed only during the peg‐placement phase. This discrepancy between the peg‐placement and peg‐removal efficiency suggests the need for phase discrimination in future studies.
Does the Location of Low Back Pain Predict Its Source?
Authors: DePalma Michael J. , Ketchum Jessica M. , Trussell Brian S. , Saullo Thomas R. , Slipman Curtis W.
Published: January 2011

Objective

To evaluate the predictive utility of the pattern of low back pain (LBP) in detecting the source of LBP as internal disk disruption (IDD), facet joint pain (FJP), or sacroiliac joint pain (SIJP).

Design

Retrospective chart review.

Setting

University spine center.

Patient sample

A total of 170 cases from 156 patients presenting with LBP whose low back disorder was definitively diagnosed. The mean age was 54.4 years (SD, 16.2) and median duration of LBP was 12 months (interquartile ranges, 6‐32).

Methods

Charts of consecutive LBP patients who underwent definitive diagnostic spinal procedures including provocation diskography, facet joint blocks, and sacroiliac joint blocks were retrospectively reviewed. Each patient with LBP was queried as to the exact location of their LBP: midline, defined as in‐line with the spinous processes, and/or paramidline, defined as lateral to 1 fingerbreadth adjacent to the midline.

Outcome Measures

In patients with a definitive diagnosis for the source of LBP, the proportion of each diagnosed source of pain was calculated. χ2 tests were used to identify differences in the percentages of midline and paramidline LBP among the groups of patients testing positive for IDD, FJP, or SIJP. Diagnostic measures of sensitivity, specificity, positive and negative predictive values, diagnostic accuracy, and likelihood ratios of positive and negative tests using the presence/absence of midline and paramidline pain for the diagnosis of IDD, FJP, and SIJP were estimated.

Results

With cases of IDD, significantly greater percentages of patients reported midline LBP (95.8%; χ2 = 101.4, df = 2, P < .0001) as compared with cases of FJP (15.4%) or SIJP (12.9%). In cases of IDD, significantly lower percentages of patients reported paramidline pain (67.3%; χ2 = 16.1, df = 2, P = .0003) as compared with cases of FJP (95.0%) or SIJ (96.0%). In cases of IDD, significantly greater percentages of patients reported midline LBP (95.8%; χ2 = 101.4, df = 2, P < .0001) as compared with cases of FJP (15.4%) or SIJP (12.9%). The specificity of midline LBP for IDD, FJP, and SIJP was 74.8% (95% CI = 65.0%‐82.9%), 28.0% (20.1%‐37.0%), and 36.0% (28.0%‐44.5%), respectively. The negative predictive value of paramidline LBP for IDD, FJP, and SIJP was 29.2% (95% CI = 12.6%‐51.1%), 91.7% (73.0%‐99.0%), and 95.8% (78.9%‐99.9%). The diagnostic accuracy of midline LBP for IDD, FJP, and SIJP was 83.5%, 24.1%, and 31.8%, respectively.

Conclusions

The presence of midline LBP increases the probability of lumbar IDD and reduces the probability of symptomatic FJ and SIJ dysfunction. The presence of isolated paramidline LBP increases the probability of symptomatic FJ or SIJ but mildly reduces the likelihood of lumbar IDD.
Improving the productivity and sustainability of terrestrial and aquatic food production systems: future perspectives
Authors: CRUTE I. R. , MUIR J. F.
Published: January 2011

To meet the increasing global demand for food that is predicted over the coming decades it will be necessary to increase productivity and to do this in a way that is sustainable and efficient in its use of resources. Productivity is currently determined by the intrinsic genetic potential of the domestic plants and animals on which mankind is dependent as well as by components of the biophysical environment (temperature, water availability and quality, soil fertility, parasites, pathogens, weeds) from which terrestrial or aquatic food production is derived. Within certain limits, it is possible to manipulate plant and animal genotypes, the production environment, and the inevitable interaction between these factors, to relax constraints on productivity and potential output. Looking to the future, increased scientific understanding will undoubtedly permit this manipulation to be achieved more effectively, thus enabling the scale of production to be elevated predictably while reducing reliance on non-renewable inputs and limiting the use of more forest, grassland, wetland or coastal margin. The present paper introduces a collection of reviews that were commissioned as part of the UK's Government Office of Science Foresight Project on Global Food and Farming Futures which reports early in 2011. The reviews explore opportunities for advances in science and technology to impact in coming decades on the sustainable productivity of terrestrial and aquatic food production systems. Collectively, they describe many of the approaches currently being considered to define, remove or relax the different genetic or environmental constraints limiting sustainable food production. These include: potential impacts of climate change on aquatic systems, the application of biotechnology, genetics and the development of systems to improve livestock, fish and crop production; approaches to the management of parasites and pathogens; weed control in crops; management of soil fertility; approaches to countering problems of water shortage; reducing post-harvest wastage; the role of advanced engineering and the potential for increasing food production in urban environments.
Taxonomy and phylogeny of Armina (Gastropoda: Nudibranchia: Arminidae) from the Atlantic and eastern Pacific
Authors: Báez Diana P. , Ardila Néstor , Valdés Ángel , Acero P. Arturo
Published: January 2011

Armina is the most species-rich genus of the Arminidae family with over 50 nominal species. Material of the genus Armina from the western Atlantic and the eastern Pacific was revised. Six species have been documented from the western Atlantic; however, we have determined that only four of them are valid: Armina muelleri, A. wattla, A. juliana and A. elongata. Also, only three out of seven species previously registered in the eastern Pacific were recognized in the present study: A. californica, A. cordellensis and Armina sp., an unnamed species. The phylogenetic analysis of 13 taxa and 17 characters was performed using the program PAUP (Phylogenetic Analysis Using Parsimony). The Branch-and-Bound algorithm generated a 29-step tree with the following relations: (Histiomena convolvula, (Dermatobranchus sp., ((((A. californica , (A. maculata, A. muelleri)), ((A. loveni, A. neapolitana), A. wattla)), (A. cordellensis, (Armina sp., A. juliana))), (A. tigrina, A. elongata)))). The monophyletic evidence for Armina is discussed and compared to possible speciation processes similar to those found in other Opisthobranchia groups.
On a type III1Bernoulli shift
Authors: KOSLOFF ZEMER
Published: January 2011

We construct a product measure under which the shift on {0,1}ℤis a type III1transformation.
Orthogonal‐polarization multipulse sequences
Authors: Grydeland T. , Gustavsson B.
Published: January 2011

It is well known that using orthogonal polarizations for subpulses in multipulse sequences can be used to reduce clutter contributions in these modes. In this paper we show that further improvements are achieved if the orthogonality is taken into account already when constructing the codes. Using orthogonal polarizations, one can use denser transmission patterns, including elementary pulses without gaps between them, patterns that have severe range ambiguities when only a single polarization is used. Furthermore, correlations are computed separately for each combination of elementary pulse polarizations. Consequently, it is possible to have longer multipulse sequences without gaps in the lag sequence, it is possible to compute the odd lags as well as the even ones, and it is permissible to have some lags multiply obtained without range ambiguity. This means that using orthogonal polarizations when creating the multipulse transmission pattern gives flexibility well beyond the single‐polarization case. This flexibility can be used to design patterns suited to particular experimental requirements. Furthermore, we point out that the improvement in clutter might have a more dramatic impact than is generally realized, particularly in high‐SNR situations where the improvement in speed is up to a factor of 4. Examples are given of single‐ and multiple‐frequency patterns that are not usable if only one polarization is available. Although all incoherent scatter radars in use today, except Jicamarca, lack orthogonal polarization capabilities, designers of the next generation of radars might find the improvements described herein to be of interest.
Tracking adult stem cells
Authors: Snippert Hugo J , Clevers Hans
Published: January 2011

The maintenance of stem‐cell‐driven tissue homeostasis requires a balance between the generation and loss of cell mass. Adult stem cells have a close relationship with the surrounding tissue—known as their niche—and thus, stem‐cell studies should preferably be performed in a physiological context, rather than outside their natural environment. The mouse is an attractive model in which to study adult mammalian stem cells, as numerous experimental systems and genetic tools are available. In this review, we describe strategies commonly used to identify and functionally characterize adult stem cells in mice and discuss their potential, limitations and interpretations, as well as how they have informed our understanding of adult stem‐cell biology. An accurate interpretation of physiologically relevant stem‐cell assays is crucial to identify adult stem cells and elucidate how they self‐renew and give rise to differentiated progeny.
Response to “Comment on ‘Slow Debye-type peak observed in the dielectric response of polyalcohols' ” [J. Chem. Phys. 134, 037101 (2011)]
Authors: Bergman R. , Jansson H. , Swenson J.
Published: January 2011

In our recent article [R. Bergman et al., J. Chem. Phys. 132, 044504 (2010)] we investigated some polyalcohols, i.e., glycerol, xylitol, and sorbitol by dielectric spectroscopy. In the study, a low-frequency peak of Debye character that normally is hidden by the large low-frequency dispersion due to conductivity was revealed by analyzing the real part of the permittivity and by using a thin Teflon film to suppress the low-frequency dispersion. We agree with the comment by Paluch et al. [J. Chem. Phys. 134, 037101 (2011)] that the Teflon film setup will indeed create a peak due to the dc conductivity. However, due to the fact that the location of the peak was almost identical in measurement with and without Teflon, we unfortunately mainly showed the data measured with Teflon, despite that it could also be observed in the real part of the permittivity without using the Teflon setup, as shown in our original article [R. Bergman et al., J. Chem. Phys. 132, 044504 (2010)]. Here, we show that the low-frequency peak of Debye character can also be observed by subtracting the dc conductivity. Furthermore, we show that the modulus representation used in Paluch et al. [J. Chem. Phys. 134, 037101 (2011).] is also not suitable for detecting processes hidden by the conductivity.
A combined effective fragment potential–fragment molecular orbital method. II. Analytic gradient and application to the geometry optimization of solvated tetraglycine and chignolin
Authors: Nagata Takeshi , Fedorov Dmitri G. , Sawada Toshihiko , Kitaura Kazuo , Gordon Mark S.
Published: January 2011

The gradient for the fragment molecular orbital (FMO) method interfaced with effective fragment potentials (EFP), denoted by FMO/EFP, was developed and applied to polypeptides solvated in water. The structures of neutral and zwitterionic tetraglycine immersed in water layers of 2.0, 2.5, 3.0, 3.5, 4.0, and 4.5 Å are investigated by performing FMO/EFP geometry optimizations at the RHF/cc-pVDZ level of theory for the solutes. The geometries optimized with FMO–RHF/EFP are compared to those from the conventional RHF/EFP and are found to be in very close agreement. Using the optimized geometries, the stability of the hydrated zwitterionic and neutral structures is discussed structurally and in terms of energetics at the second-order Møller–Plesset theory (MP2)/cc-pVDZ level. To demonstrate the potential of the method for proteins, the geometry of hydrated chignolin (protein data bank ID: 1UAO) was optimized, and the importance of the inclusion of water was examined by comparing the solvated and gas phase structures of chignolin with the experimental NMR structure.
Simulation of aggregating particles in complex flows by the lattice kinetic Monte Carlo method
Authors: Flamm Matthew H. , Sinno Talid , Diamond Scott L.
Published: January 2011

We develop and validate an efficient lattice kinetic Monte Carlo (LKMC) method for simulating particle aggregation in laminar flows with spatially varying shear rate, such as parabolic flow or flows with standing vortices. A contact time model was developed to describe the particle-particle collision efficiency as a function of the local shear rate, G, and approach angle, θ. This model effectively accounts for the hydrodynamic interactions between approaching particles, which is not explicitly considered in the LKMC framework. For imperfect collisions, the derived collision efficiency [$\varepsilon = 1 - \int_0^{{\pi \mathord{ {\vphantom {\pi /2}} \kern-\nulldelimiterspace}/2}} {\sin \theta \exp ( { - 2\cot \theta {{\Gamma _{{\rm agg}} }/ \mathord{ {\vphantom {{\Gamma _{{\rm agg}} } G}} \kern-\nulldelimiterspace} G}} )} d\theta$ɛ=1−∫0ππ/2/2sinθexp(−2cotθΓ agg /Γ agg GG)dθ] was found to depend only on Γagg/G, where Γagg is the specified aggregation rate. For aggregating platelets in tube flow, $\Gamma _{{\rm agg}} = 0.683$Γ agg =0.683 s−1 predicts the experimentally measured ε across a physiological range (G = 40–1000 s−1) and is consistent with α2bβ3-fibrinogen bond dynamics. Aggregation in parabolic flow resulted in the largest aggregates forming near the wall where shear rate and residence time were maximal, however intermediate regions between the wall and the center exhibited the highest aggregation rate due to depletion of reactants nearest the wall. Then, motivated by stenotic or valvular flows, we employed the LKMC simulation developed here for baffled geometries that exhibit regions of squeezing flow and standing recirculation zones. In these calculations, the largest aggregates were formed within the vortices (maximal residence time), while squeezing flow regions corresponded to zones of highest aggregation rate.
Effect of hydration on the dielectric properties of C-S-H gel
Authors: Cerveny Silvina , Arrese-Igor Silvia , Dolado Jorge S. , Gaitero Juan J. , Alegría Angel , Colmenero Juan
Published: January 2011

The behavior of water dynamics confined in hydrated calcium silicate hydrate (C-S-H) gel has been investigated using broadband dielectric spectroscopy (BDS; 10−2–106 Hz) in the low-temperature range (110–250 K). Different water contents in C-S-H gel were explored (from 6 to 15 wt%) where water remains amorphous for all the studied temperatures. Three relaxation processes were found by BDS (labeled 1 to 3 from the fastest to the slowest), two of them reported here for the first time. We show that a strong change in the dielectric relaxation of C-S-H gel occurs with increasing hydration, especially at a hydration level in which a monolayer of water around the basic units of cement materials is predicted by different structural models. Below this hydration level both processes 2 and 3 have an Arrhenius temperature dependence. However, at higher hydration level, a non-Arrhenius behavior temperature dependence for process 3 over the whole accessible temperature range and, a crossover from low-temperature Arrhenius to high-temperature non-Arrhenius behavior for process 2 are observed. Characteristics of these processes will be discussed in this work.