bluuebunny/crossref_metadata_2025 huggingface dataset:
Sea Sand Disruption Method (SSDM) as a Valuable Tool for Isolating Essential Oil Components from Conifers
Authors: Dawidowicz Andrzej L. , Czapczyńska Natalia B.
Published: November 2011

Essential oils are one of nature's most precious gifts with surprisingly potent and outstanding properties. Coniferous oils, for instance, are nowadays being used extensively to treat or prevent many types of infections, modify immune responses, soothe inflammations, stabilize moods, and to help ease all forms of non‐acute pain. Given the broad spectrum of usage of coniferous essential oils, a fast, safe, simple, and efficient sample‐preparation method is needed in the estimation procedure of essential oil components in fresh plant material. Generally, the time‐ and energy‐consuming steam distillation (SD) is applied for this purpose. This paper will compare SD, pressurized liquid extraction (PLE), matrix solid‐phase dispersion (MSPD), and the sea sand disruption method (SSDM) as isolation techniques to obtain aroma components from Scots pine (Pinus sylvestris), spruce (Picea abies), and Douglas fir (Pseudotsuga menziesii). According to the obtained data, SSDM is the most efficient sample preparation method in determining the essential oil composition of conifers. Moreover, SSDM requires small organic solvent amounts and a short extraction time, which makes it an advantageous alternative procedure for the routine analysis of coniferous oils. The superiority of SSDM over MSPD efficiency is ascertained, as there are no chemical interactions between the plant cell components and the sand. This fact confirms the reliability and efficacy of SSDM for the analysis of volatile oil components.
Glucosinolate Distribution in Aerial Parts of Degenia velebitica
Authors: De Nicola Gina R. , Blažević Ivica , Montaut Sabine , Rollin Patrick , Mastelić Josip , Iori Renato , Tatibouët Arnaud
Published: November 2011

The glucosinolates present in the leaf, stem, and seed extracts of Degenia velebitica (Degen) Hayek were characterized and quantified according to the ISO 9167–1 method, which is based on the HPLC analysis of desulfoglucosinolates. The stems contained glucoalyssin (3a) as the major compound as well as glucoberteroin (1a) and glucoaubrietin (4a). The leaves contained three glucosinolates, the major one being 3a, followed by glucobrassicanapin (2a) and 1a. Glucoberteroin (1a) was the major glucosinolate in the seeds, along with the two minor glucosinolates 3a and glucoerucin (5a). The content of 1a in the whole, non‐defatted seeds amounted to 4% (w/w). The compound was characterized as its desulfo counterpart by spectroscopic techniques.
Historical Variation of Structural Novelty in a Natural Product Library
Authors: Kong De‐Xin , Guo Ming‐Yue , Xiao Zhi‐Hong , Chen Ling‐Ling , Zhang Hong‐Yu
Published: November 2011

To evaluate the potential of natural products as novel structure suppliers, a historical analysis was performed on the structural novelty of a natural product library, viz., the Chapman & Hall/CRC Dictionary of Natural Products. The results show that although the unexplored natural product universe is still ample, it is more and more difficult to find novel agents from nature, with the discovery probability of novel structures and scaffolds being lower than 50% in the near future, which mainly results from the intrinsic redundancy of natural products and, thus, is unlikely to be reversed merely through technical progresses.
Microwave‐Assisted Organocatalytic Enantioselective Intramolecular aza‐Michael Reaction with α,β‐Unsaturated Ketones
Authors: Fustero Santos , del Pozo Carlos , Mulet Cristina , Lazaro Rubén , Sánchez‐Roselló María
Published: November 2011

An organocatalytic enantioselective intramolecular aza‐Michael reaction of carbamates bearing conjugated ketones as Michael acceptors is described. By using 9‐amino‐9‐deoxy‐epi‐hydroquinine as the catalyst and pentafluoropropionic acid as a co‐catalyst, a series of piperidines, pyrrolidines, and the corresponding benzo‐fused derivatives (indolines, isoindolines, tetrahydroquinolines, and tetrahydroisoquinolines) can be obtained in excellent yields and enantioselectivities. In addition, the use of microwave irradiation at 60 °C improves the efficiency of the process giving rise to the final products with comparable yields and enantiomeric excesses. Some mechanistic insights are also considered.
Chemical Control of Spin Propagation between Heterometallic Rings
Authors: Faust Thomas B. , Bellini Valerio , Candini Andrea , Carretta Stefano , Lorusso Giulia , Allan David R. , Carthy Laura , Collison David , Docherty Rebecca J. , Kenyon Jasbinder , Machin John , McInnes Eric J. L. , Muryn Christopher A. , Nowell Harriott , Pritchard Robin G. , Teat Simon J. , Timco Grigore A. , Tuna Floriana , Whitehead George F. S. , Wernsdorfer Wolfgang , Affronte Marco , Winpenny Richard E. P.
Published: November 2011

We present a synthetic, structural, theoretical, and spectroscopic study of a family of heterometallic ring dimers which have the formula [{Cr7NiF3(Etglu)(O2CtBu)15}2(NLN)], in which Etglu is the pentadeprotonated form of the sugar N‐ethyl‐D‐glucamine, and NLN is an aromatic bridging diimine ligand. By varying NLN we are able to adjust the strength of the interaction between rings with the aim of understanding how to tune our system to achieve weak magnetic communication between the spins, a prerequisite for quantum entanglement. Micro‐SQUID and EPR data reveal that the magnetic coupling between rings is partly related to the through‐bond distance between the spin centers, but also depends on spin‐polarization mechanisms and torsion angles between aromatic rings. Density functional theory (DFT) calculations allow us to make predictions of how such chemically variable parameters could be used to tune very precisely the interaction in such systems. For possible applications in quantum information processing and molecular spintronics, such precise control is essential.
Lateral Extension of π Conjugation along the Bay Regions of Bisanthene through a Diels–Alder Cycloaddition Reaction
Authors: Li Jinling , Jiao Chongjun , Huang Kuo‐Wei , Wu Jishan
Published: November 2011

Diels–Alder cycloaddition reactions at the bay regions of bisanthene (1) with dienophiles such as 1,4‐naphthoquinone have been investigated. The products were submitted to nucleophilic addition followed by reductive aromatization reactions to afford the laterally extended bisanthene derivatives 2 and 3. Attempted synthesis of a larger expanded bisanthene 4 revealed an unexpected hydrogenation reaction at the last reductive aromatization step. Unusual Michael addition was observed on quinone 14, which was obtained by Diels–Alder reaction between 1 and 1,4‐anthraquinone. Compounds 1–3 exhibited near‐infrared (NIR) absorption and emission with high‐to‐moderate fluorescent quantum yields. Their structures and absorption spectra were studied by density function theory and non‐planar twisted structures were calculated for 2 and 3. All compounds showed amphoteric redox behavior with multiple oxidation/reduction waves. Oxidative titration with SbCl5 gave stable radical cations, and the process was followed by UV/Vis/NIR spectroscopic measurements. Their photostability was measured and correlated to their different geometries and electronic structures.
Conformational and Electronic Consequences in Crafting Extended, π‐Conjugated, Light‐Harvesting Macrocycles
Authors: Boerner Leigh J. K. , Mazumder Shivnath , Pink Maren , Baik Mu‐Hyun , Zaleski Jeffrey M.
Published: November 2011

The synthesis of a new series of free‐base, NiII and ZnII 2,3,12,13‐tetra(ethynyl)‐5,10,15,20‐tetraphenyl porphyrins is described. Upon heating, two of the four ethynyl moieties undergo Bergman cyclization to afford the monocyclized 2,3‐diethynyl‐5,20‐diphenylpiceno[10,11,12,13,14,15‐jklmn]porphyrin in 30 %, 10 %, and trace yields, respectively. The structures of all products were investigated by using quantum chemical calculations and the free‐base analogue was isolated and crystallized; all compounds show significant deviation from the idealized planar structure. No fully‐cyclized bispiceno[20,1,2,3,4,5,10,11,12,13,14,15‐fghij]porphyrin was isolated from the reaction mixture. To understand why only two of the four enthynyl groups undergo Bergman cyclization, the reaction coordinates were examined by using DFT at the PWPW91/cc‐pVTZ(‐f) level coupled to a continuum solvation model. The barrier to cyclization of the second pair of ethynyl groups was found to be 5.5 kcal mol−1 higher than the first, suggesting a negative cooperative effect and significantly slower rate for the second cyclization. Cyclization reactions for model porphyrin–enediynes with ethene‐ and H‐functionality substitutions at the meso‐phenyl rings were also examined, and found to have a similar barrier to diradical formation for the second cyclization event as for the first in these highly planar molecules. By enforcing an artificial 30° cant in two of the pyrrole rings of the porphyrin, the second barrier was increased by 2 kcal mol−1 in the ethene model system; this suggests that the disruption of the π conjugation of the extended porphyrin structure is the cause of the increased barrier to the second cyclization event.
Relationship Between Cardiovascular Disease Knowledge and Race/Ethnicity, Education, and Weight Status
Authors: Giardina Elsa‐Grace V. , Mull Lorraine , Sciacca Robert R. , Akabas Sharon , Flink Laura E. , Moise Nathalie , Paul Tracy K. , Dumas Nicole E. , Bier Michael L. , Mattina Deirdre
Published: November 2011

Background:

Inadequate cardiovascular disease (CVD) knowledge has been cited to account for the imperfect decline in CVD among women over the last 2 decades.

Hypothesis:

Due to concerns that at‐risk women might not know the leading cause of death or symptoms of a heart attack, our goal was to assess the relationship between CVD knowledge race/ethnicity, education, and body mass index (BMI).

Methods:

Using a structured questionnaire, CVD knowledge, socio‐demographics, risk factors, and BMI were evaluated in 681 women.

Results:

Participants included Hispanic, 42.1% (n = 287); non‐Hispanic white (NHW), 40.2% (n = 274); non‐Hispanic black (NHB), 7.3% (n = 50); and Asian/Pacific Islander (A/PI), 8.7% (n = 59). Average BMI was 26.3 ± 6.1 kg/m2. Hypertension was more frequent among overweight (45%) and obese (62%) than normal weight (24%) (P < 0.0001), elevated total cholesterol was more frequent among overweight (41%) and obese (44%) than normal weight (30%) (P < 0.05 and P < 0.01, respectively), and diabetes was more frequent among obese (25%) than normal weight (5%) (P < 0.0001). Knowledge of the leading cause of death and symptoms of a heart attack varied by race/ethnicity and education (P < 0.001) but not BMI. Concerning the leading cause of death among women in the United States, 87.6% (240/274) NHW answered correctly compared to 64% (32/50) NHB (P < 0.05), 28.3% (80/283) Hispanic (P < 0.0001), and 55.9% (33/59) A/PI (P < 0.001). Among participants with ≤12 years of education, 21.2% knew the leading cause of death and 49.3% knew heart attack symptoms vs 75.7% and 75.5%, respectively, for >12 years (both P < 0.0001).

Conclusions:

Effective prevention strategies for at‐risk populations need to escalate CVD knowledge and awareness among the undereducated and minority women. © 2011 Wiley Periodicals, Inc.

This work was funded by the Department of Health and Human Services (1HHCWH050003‐01‐00) and the Arlene and Joseph Taub Foundation, Paterson, New Jersey, and supported by grant UL1 RR024156, National Center for Research Resources (NCRR), National Institutes of Health (NIH), and NIH Roadmap for Medical Research. The contents are the responsibility of the authors and do not necessarily represent the views of the NCRR or NIH. The funding sources had no role in the manuscript design, data collection, data analysis, or text. The authors have no other funding, financial relationships, or conflicts of interest to disclose.
Differential Prognostic Effect of Revascularization According to a Simple Comorbidity Index in High‐Risk Non–ST‐Segment Elevation Acute Coronary Syndrome
Authors: Palau Patricia , Núñez Julio , Sanchis Juan , Husser Oliver , Bodí Vicente , Núñez Eduardo , Miñana Gema , Boesen Line , Ventura Silvia , Llàcer Angel
Published: November 2011

Background:

Data on the effect of revascularization on outcome in patients with high‐risk non–ST‐segment elevation acute coronary syndrome (NSTEACS) and significant comorbidities are scarce. Recently, a simple comorbidity index (SCI) including 5 comorbidities (renal failure, dementia, peripheral artery disease, heart failure, and prior myocardial infarction [MI]) has shown to be a useful tool for risk stratification. Nevertheless, therapeutic implications have not been derived.

Hypothesis:

We sought to evaluate the prognostic effect attributable to revascularization in NSTEACS according the SCI score.

Methods:

We included 1017 consecutive patients with NSTEACS. The effect of revascularization on a combined end point of all‐cause mortality or nonfatal MI was evaluated by Cox regression according to SCI categories.

Results:

A total of 560 (55.1%), 236 (23.2%), and 221 (21.7%) patients showed 0, 1, and ≥2 points according to the SCI, respectively. Coronary angiography was performed in 725 patients (71.5%), and 450 patients (44.3%) underwent revascularization. During a median follow‐up of 16 months (interquartile range, 12–36 months), 305 (30%) patients experienced the combined end point (202 deaths [19.9%] and 170 MIs [16.7%]). In multivariate analysis, a differential prognostic effect of revascularization was observed comparing SCI ≥2 vs 0 (P for interaction = 0.008). Thus, revascularization was associated with a greater prognostic benefit in patients with SCI ≥2 (hazard ratio [HR]: 0.51, 95% confidence interval [CI]: 0.29–0.89), P = 0.018), whereas no significant benefit was observed in those with 0 and 1 point (HR: 1.31, 95% CI: 0.88–1.94, P = 0.171 and HR: 1.11, 95% CI: 0.70–1.76, P = 0.651, respectively).

Conclusions:

In NSTEACS, the SCI score appears to be a useful tool for identifying a subset of patients with a significant long‐term death/MI risk reduction attributable to revascularization. © 2011 Wiley Periodicals, Inc.

This study was supported by a grant from the Ministerio de Sanidad y Consumo, Instituto de Salud Carlos III, RED HERACLES (FEDER) RD06/0009/1001 (Madrid, Spain). The authors have no other funding, financial relationships, or conflicts of interest to disclose.
Association of Coronary Artery Calcium With Severity of Myocardial Ischemia in Left Anterior Descending, Left Circumflex, and Right Coronary Artery Territories
Authors: Lai Hoang M. , Holtzman Dvorah , Aronow Wilbert S. , DeLuca Albert J. , Ahn Chul , Matayev Svetlana , Belkin Robert N.
Published: November 2011

Background:

An increasing coronary artery calcium score is associated with a higher likelihood of myocardial ischemia.

Hypothesis:

The association of the coronary calcium score with myocardial ischemia in different coronary arteries needed to be investigated.

Methods:

We correlated the coronary artery calcium (CAC) score with the severity of myocardial ischemia diagnosed by myocardial perfusion imaging in the left anterior descending (LAD), left circumflex (LCX), and right coronary artery (RCA) territories in 206 patients, mean age 66 years, without cardiac stents or coronary artery surgery.

Results:

The mean CAC score in the LAD coronary artery was 160 ± 218 in patients with no or mild ischemia and 336 ± 379 in patients with moderate or severe ischemia (P = 0.039). The mean CAC score in the LCX coronary artery was 57 ± 117 in patients with no or mild ischemia and 161 ± 191 in patients with moderate or severe ischemia (P = 0.018). The mean CAC score in the RCA was 114 ± 237 in patients with no or mild ischemia and 261 ± 321 in patients with moderate or severe ischemia (P = 0.045). Stepwise linear regression analysis showed that male gender (P < 0.0001), age (P < 0.0001), and moderate or severe ischemia (P = 0.023) were significantly associated with high LAD coronary artery CAC scores. Male gender (P < 0.0001), age (P = 0.0002), and moderate or severe ischemia (P = 0.006) were significantly associated with high LCX coronary artery CAC scores. Male gender (P < 0.0001) and age (P < 0.0001) were significantly associated with high RCA CAC scores.

Conclusions:

Higher CAC scores are significantly associated with moderate or severe ischemia in the LAD and LCX coronary arteries. © 2011 Wiley Periodicals, Inc.

The authors have no funding, financial relationships, or conflicts of interest to disclose.
Young women with family history of breast cancer and their risk factors for benign breast disease
Authors: Berkey Catherine S. , Tamimi Rulla M. , Rosner Bernard , Frazier A. Lindsay , Colditz Graham A.
Published: November 2011

BACKGROUND:

Breast cancer (BC) patients wonder how their daughters might reduce their risk. The authors investigated childhood/adolescent risk factors for benign breast disease (BBD), a well‐documented risk factor for BC, among girls with a family history.

METHODS:

GUTS (the Growing Up Today Study) includes females, aged 9 to 15 years in 1996, who completed annual questionnaires during 1996 to 2001, then in 2003, 2005, and 2007. Participants provided information regarding alcohol, menarche, height, and body mass index (BMI; kg/m2). Peak height growth velocity (PHV; in./y) was estimated from longitudinal heights. On 2005‐2007 surveys, 6888 women (18‐27 years old) reported whether they were diagnosed with biopsy‐confirmed BBD (n = 67 cases); 6741 women (noncases) reported no BBD. Participants' mothers reported their own biopsy‐confirmed BBD and BC, and BC in their sisters and mothers. Stratified by family history, logistic models investigated BBD risk factors.

RESULTS:

Young women whose mothers or aunts had BC were more likely to be diagnosed with BBD (odds ratio [OR], 2.34; P = .01), as were those with maternal BBD (OR, 1.59; P = .095). Adolescents with BC family history (mother, aunt, grandmother) who consumed alcohol (7 drinks/wk) doubled their BBD risk (OR, 2.28; P = .01), similar to those with maternal BBD (OR, 1.96; P = .02). Girls whose mother or aunt had BC saw their BBD risk elevated with higher PHV (OR, 1.82 [inch/yr]; P = .05). Among girls with no family history, BBD risk appeared to be related to other factors: childhood BMI, adolescent waist circumference, and adult height.

CONCLUSIONS:

Adolescents with family history may reduce their risk by avoiding alcohol. Separate risk factors were observed among girls with family history versus girls with no family history, possibly reflecting different causes of BC. Cancer 2011;. © 2011 American Cancer Society.
Performance characterization of global address space applications: a case study with NWChem
Authors: Hammond Jeff R. , Krishnamoorthy Sriram , Shende Sameer , Romero Nichols A. , Malony Allen D.
Published: November 2011

The use of global address space languages and one‐sided communication for complex applications is gaining attention in the parallel computing community. However, lack of good evaluative methods to observe multiple levels of performance makes it difficult to isolate the cause of performance deficiencies and to understand the fundamental limitations of system and application design for future improvement. NWChem is a popular computational chemistry package, which depends on the Global Arrays/Aggregate Remote Memory Copy Interface suite for partitioned global address space functionality to deliver high‐end molecular modeling capabilities. A workload characterization methodology was developed to support NWChem performance engineering on large‐scale parallel platforms. The research involved both the integration of performance instrumentation and measurement in the NWChem software, as well as the analysis of one‐sided communication performance in the context of NWChem workloads. Scaling studies were conducted for NWChem on Blue Gene/P and on two large‐scale clusters using different generation Infiniband interconnects and x86 processors. The performance analysis and results show how subtle changes in the runtime parameters related to the communication subsystem could have significant impact on performance behavior. The tool has successfully identified several algorithmic bottlenecks, which are already being tackled by computational chemists to improve NWChem performance. Copyright © 2011 John Wiley & Sons, Ltd.
Numerical study on double‐frequency TMF in Cz silicon growth
Authors: Dropka N. , Frank‐Rotsch Ch. , Rudolph P.
Published: November 2011

In a typical Cz set‐up, the silicon melt sustained in a fused silica crucible is exposed to oxygen dissolving from the hot crucible walls. The reduction of oxygen incorporation into the growing silicon crystal poses one of the crucial challenges. Quartz dissolution rate can be minimized and SiO evaporation rate enhanced if melted silicon is exposed to double‐frequency upwards travelling magnet fields (TMFs) generated within KRISTMAG® heater magnet modules (HMMs) positioned around the crucible. Our numerical results show the shift of the maximum of the Lorentz force density and consequently velocity away from the crucible walls. The obtained flow patterns can be advantageous for the oxygen control in Cz silicon growth due to accelerated transport of dissolved oxygen towards melt free surface without simultaneous enhancement of oxygen dissolution rate from the silica crucible walls. (© 2012 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Numerical modelling of Czochralski growth of quadratic silicon crystals by means of a travelling magnetic field
Authors: Miller W. , Frank‐Rotsch Ch. , Czupalla M. , Rudolph P.
Published: November 2011

We present 3D simulations of melt flow in a Czochralski process of Si single crystal growth with a travelling magnetic field (TMF). The choice of the TMF significantly influences the thermal field in the melt. Using a downwards TMF field the induced convection causes a thermal field with a low radial component of the temperature gradient along the melt surface and a high vertical component below the crystal. Such a thermal field allows the kinetics‐based creation of {110} side facets, which was proven in several experimental runs. (© 2012 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
A new fast‐response buck converter using accelerated pulse‐width‐modulation techniques
Authors: Chen Jiann‐Jong , Hwang Bo‐Han , Jhang Yan‐Chong , Hwang Yuh‐Shyan , Yu Cheng‐Chieh
Published: November 2011

A new fast‐response buck converter using accelerated pulse‐width‐modulation techniques is proposed in this article. The benefits of the accelerated pulse‐width‐modulation technique is fast‐transient response, simple‐compensation design, and no requirement for slope compensation; furthermore, some power management problems are minimized, such as EMI (Electro Magnetic Interference), size, design complexity, and cost. The traditional voltage‐mode speed is slower with the transient response, so an accelerated pulse‐width‐modulation technique is used to solve the problem of slowed transient response in this article. The proposed buck converter has excellent conversion efficiency with a wide load conditions. The proposed buck converter has been fabricated with TSMC 0.35 µm CMOS 2P4M processes, and the total chip area is 1.32 × 1.22 mm2. Maximum output current is 300 mA when the output voltage equals 1.8 V. When the supply voltage is 3.6 V, the output voltage can be 1–2.6 V. Maximum transient response is less than 5 µs. The simulation and experimental results are presented in this article. Copyright © 2011 John Wiley & Sons, Ltd.
Role of medial prefrontal cortex dopamine in age differences in response to amphetamine in rats: Locomotor activity after intra‐mPFC injections of dopaminergic ligands
Authors: Mathews Iva Z. , McCormick Cheryl M.
Published: November 2011

Changes in medial prefrontal cortex (mPFC) dopamine receptor expression and in mPFC projections to the nucleus accumbens in adolescence suggest that there may be age differences in the regulation of drug‐related behavior by the mPFC. The age‐specific role of prelimbic D1 dopamine receptors on amphetamine‐induced locomotor activity was investigated. In experiment 1, rats aged postnatal day 30 (P30), P45, and P75, corresponding to early and late adolescence and adulthood, were given an injection of D1 and D2 antagonists into the prelimbic mPFC before a systemic injection of 1.5 mg/kg of amphetamine and locomotor activity was recorded. In experiment 2, effects of intra‐prelimbic injections of a D1 agonist and antagonist on locomotor activity produced by a lower dose (0.5 mg/kg) of amphetamine were investigated. D2 receptor antagonist did not alter amphetamine‐induced activity, whereas the D1 receptor antagonist reduced activity produced by 1.5 mg/kg of amphetamine more in P30 than in P45 and P75 rats. In addition, D1 agonist enhanced the locomotor activating effects of 0.5 mg/kg of amphetamine in adolescent rats and decreased activity in adult rats. These results suggest that insufficient activation of mPFC D1 receptors may underlie the reduced activity at the low dose of amphetamine in early adolescent compared to adult rats. © 2011 Wiley Periodicals, Inc. Develop Neurobiol, 2012
Determination of salbutamol and salbutamol glucuronide in human urine by means of liquid chromatography‐tandem mass spectrometry
Authors: Mareck Ute , Guddat Sven , Schwenke Anne , Beuck Simon , Geyer Hans , Flenker Ulrich , Elers Jimmi , Backer Vibeke , Thevis Mario , Schänzer Wilhelm
Published: November 2011

The determination of salbutamol and its glucuronide in human urine following the inhalative and oral administration of therapeutic doses of salbutamol preparations was performed by means of direct urine injection utilizing liquid chromatography‐tandem mass spectrometry (LC‐MS/MS) and employing d3‐salbutamol and d3‐salbutamol glucuronide as internal standards. Unconjugated salbutamol was detected in all administration study urine samples. Salbutamol concentrations following inhalation were commonly (99%) below 1000 ng/ml whereas values after oral administration frequently (48%) exceeded this threshold.

While salbutamol glucuronide was not detected in urine samples collected after inhalation of the drug, 26 out of 82 specimens obtained after oral application contained salbutamol glucuronide with a peak value of 63 ng/ml. The percentage of salbutamol glucuronide compared to unconjugated salbutamol was less than 3%.

Authentic doping control urine samples indicating screening results for salbutamol less than 1000 ng/ml, showed salbutamol glucuronide concentrations between 2 and 6 ng/ml, whereas adverse analytical findings resulting from salbutamol levels higher than 1000 ng/ml, had salbutamol glucuronide values between 8 and 15 ng/ml.

The approach enabled the rapid determination of salbutamol and its glucuronic acid conjugate in human urine and represents an alternative to existing procedures since time‐consuming hydrolysis or derivatization steps were omitted.

Moreover, the excretion of salbutamol glucuronide in human urine following the administration of salbutamol was proven. Copyright © 2011 John Wiley & Sons, Ltd.
(Metallocenylphosphane)palladium Dichlorides – Synthesis, Electrochemistry and Their Application in C–C Coupling Reactions
Authors: Milde Bianca , Lohan Manja , Schreiner Claus , Rüffer Tobias , Lang Heinrich
Published: November 2011

The synthesis and characterization of a series of metallocenylphosphanes of the type PR2Mc/Se=PR2Mc [Mc = Fc = Fe(η5‐C5H4)(η5‐C5H5), R = C6H5 (3a/4a), 2‐MeC6H4 (3b/4b), c‐C4H3O (3c/4c), tBu (3d/4d), c‐C6H11 (3e/4e); Mc = Rc = Ru(η5‐C5H4)(η5‐C5H5), R = C6H5 (6a/7a), 2‐MeC6H4 (6b/7b), c‐C4H3O (6c/7c), c‐C6H11 (6d/7d)] and their palladium complexes [PdCl2(PR2Mc)2] [Mc = Fc, R = C6H5 (9a), 2‐MeC6H4 (9b), c‐C4H3O (9c), tBu (9d), c‐C6H11 (9e); Mc = Rc, R = C6H5 (10a), 2‐MeC6H4 (10b), c‐C4H3O (10c), c‐C6H11 (10d)] is reported. The solid‐state structure of 4b confirms the tetrahedrally distorted geometry at phosphorus with the o‐tolyl groups indicating steric congestion, which is confirmed by 1H and 13C{1H} NMR spectroscopy. Phosphanes 3, 4, and 9 were characterized by cyclic voltammetry with [N(nBu)4][B(C6F5)4] as the supporting electrolyte. In general, the first oxidation occurs at the phosphane metallocenyl unit(s), although the appropriate Pd complexes are oxidized at more positive potentials. Depending on the phosphane or selenophosphane, follow‐up reactions occur, which are discussed. In contrast, the palladium complexes show reversible redox behavior. UV/Vis/NIR spectroelectrochemical studies carried out on 9b indicate an electrostatic interaction between the two terminal ferrocenyl groups. All of the palladium complexes were examined as catalysts in Heck and Suzuki C–C cross‐coupling and showed high catalytic activities. These results can be correlated to the electronic (1J) parameters of the selenophosphanes.
Exploring (Ph2PCH2CH2)2E Ligand Space (E = O, S, PPh) in RhI Alkene Complexes as Potential Hydroacylation Catalysts
Authors: Pike Sebastian D. , Pawley Rebekah J. , Chaplin Adrian B. , Thompson Amber L. , Hooper Joel A. , Willis Michael C. , Weller Andrew S.
Published: November 2011

The ligands (Ph2PCH2CH2)2E (E = O, S, PPh) have been used to form a variety of RhI cations [Rh{(Ph2PCH2CH2)2E}(alkene)]+ (alkene = methyl acrylate, trimethylvinylsilane). Variable‐temperature NMR spectroscopy shows that the methyl acrylate ligands undergo a fluxional process on the metal, via a κ1‐carbonyl intermediate, while the trimethylvinylsilane complexes cannot access this intermediate and do not undergo the same process. Their reactivity in hydroacylation reactions with 1‐pentanal have been investigated, and these studies further suggest the important role that a chelating substituent next to the aldehyde might play in productive hydroacylation.
Synthesis of α,β‐Diketotriazoles by Aerobic Copper‐Catalyzed Oxygenation with Triazole as an Intramolecular Assisting Group
Authors: Menendez Christophe , Gau Sylvain , Ladeira Sonia , Lherbet Christian , Baltas Michel
Published: November 2011

The catalytic oxidation of α‐ketotriazoles to α,β‐diketotriazoles was performed with CuCl2 or CuI/2,9‐dimethyl‐1,10‐phenanthroline in air at 80 °C in good yields. Studies showed that the triazole group participates in complexation to the copper and favors oxidation.
Flame retardancy and thermal stability of polyhedral oligomeric silsesquioxane nanocomposites
Authors: Qian Yong , Wei Ping , Zhao Xiaomin , Jiang Pingkai , Yu Haizhou
Published: November 2011

The flame retardancy and thermal stability of polyhedral oligomeric silsesquioxane (POSS) nanocomposites are reviewed. Results are summarized and compared on the basis of structure–property relationships. Because of the variability of groups attached on POSS, they exhibit different performance in polymer nanocomposites: metal‐containing POSS show good catalytic charring ability; vinyl‐containing and phenyl‐containing POSS promote the strength of char. Improvements in the cone calorimeter (such as reduced peak heat release rate) are advantages of POSS as preceramics for fire retardancy compared with traditional flame retardants, and it will pave the way to the design of inorganic–organic hybrid polymer nanocomposites with enhanced flame retardancy and thermal stability. Copyright © 2011 John Wiley & Sons, Ltd.
New Dammarane‐Type Saponins from the Rhizomes of Panax japonicus
Authors: Zhou Min , Xu Min , Wang Dong , Zhu Hong‐Tao , Yang Chong‐Ren , Zhang Ying‐Jun
Published: November 2011

Phytochemical investigation of the rhizomes of Panax japonicus C. A. Meyer (Araliaceae) resulted in the isolation of two new dammarane‐type triterpenoid saponins, yesanchinoside R1 (1) and yesanchinoside R2 (2), together with one new natural product, 6′′′‐O‐acetylginsenoside Re (3). In addition, 25 known compounds, including 23 triterpenoid saponins, 4–26, β‐sitosterol 3‐O‐β‐D‐glucopyranoside (27), and ecdysterone (28), were also identified. The known saponins 12, 15, and 18–22 were reported for the first time from the title plant. Their structures were elucidated on the basis of detailed spectroscopic analyses, including 1D‐ and 2D‐NMR techniques, as well as acidic hydrolysis.
Efficient Synthesis of 2‐(2‐Aminophenyl)‐2,3‐dihydropyridin‐4(1H)‐ones Based on a Cyclization/Ring Cleavage Procedure
Authors: Karapetyan Vahuni , Mkrtchyan Satenik , Karapetyan Gnuni , Villinger Alexander , Saghiyan Ashot , Ghochikyan Tariel V. , Langer Peter
Published: November 2011

(Benzyloxycarbonyl)‐protected 3,4‐benzo‐7‐hydroxy‐2,9‐diazabicyclo[3.3.1]non‐7‐enes were prepared by one‐pot cyclizations of 1,3‐bis(silyl enol ethers) with quinazolines. Subsequent hydrogenation resulted in one‐pot deprotection and rearrangement to give 2‐(2‐aminophenyl)‐2,3‐dihydropyridin‐4(1H)‐ones.
Facile Knoevenagel and Domino Knoevenagel/Michael Reactions Using Gel‐Entrapped Base Catalysts
Authors: Shinde Shital , Rashinkar Gajanan , Kumbhar Arjun , Kamble Santosh , Salunkhe Rajashri
Published: November 2011

An efficient method for Knoevenagel condensation of arenecarbaldehydes with active methylene compounds such as barbituric acid and Meldrum's acid in the presence of gel‐entrapped base catalysts is reported. The method has been extended to the one‐pot synthesis of arylmethylene‐bis[3‐hydroxycyclohex‐2‐en‐1‐one] derivatives from dimedone (=5,5‐dimethylcyclohexane‐1,3‐dione) and arenecarbaldehydes by using domino Knoevenagel/Michael reaction sequence.
Interconversion of cis‐ and trans‐Fused Oxabicyclo[5.2.0]nonan‐2‐ones
Authors: Schmidt Kerstin , Margaretha Paul
Published: November 2011

On irradiation (350 nm) in the presence of alkenes (2,3‐dimethylbut‐2‐ene, 1,1‐dimethoxyethene, and 2,4,4‐trimethylpent‐1‐ene), benzoxepinone 1 and dioxepinone 2 are converted into mixtures of cis‐ and trans‐fused oxabicyclo[5.2.0]nonan‐2‐ones. Their relative thermodynamic stabilities (as reflected by the observed diastereoisomer ratios after equilibration with basic alumina) depend on the substitution pattern of the alkene moiety.
Calculating the macrodispersion coefficient of the ensemble averaged solute transport equation in the discrete domain
Authors: Haltas I.
Published: November 2011

Recognizing the spatial heterogeneity of hydraulic parameters, many researchers have studied the solute transport by both groundwater and channel flow in a stochastic framework. One of the methodologies used to up‐scale the stochastic solute transport equation, from a point‐location scale to a grid scale, is the cumulant expansion method combined with the calculus for the time‐ordered exponential and the calculus for the Lie operator. When the point‐location scale transport equation is scaled up to the grid scale, using the cumulant expansion method, a new dispersion coefficient emerges in the dispersive term of the solute transport equation in addition to the molecular dispersion coefficient. This velocity driven dispersion is called ‘macrodispersion’. The macrodispersion coefficient is the integral function of the time‐ordered covariance of the random velocity field. The integral is calculated over a Lagrangian trajectory of the flow. The Lagrangian trajectory depends on the following: (i) the spatial origin of the particle; (ii) the time when the macrodispersion is calculated; and (iii) the mean velocity field along the trajectory itself. The Lagrangian trajectory is a recursive function of time because the location of the particle along the trajectory at a particular time depends on the location of the particle at the previous time. This recursive functional form of the Lagrangian trajectory makes the calculation of the macrodispersion coefficient difficult. Especially for the unsteady, spatially non‐stationary, non‐uniform flow field, the macrodispersion coefficient is a highly complex expression and, so far, calculated using numerical methods in the discrete domains. Here, an analytical method was introduced to calculate the macrodispersion coefficient in the discrete domain for the unsteady and steady, spatially non‐stationary flow cases accurately and efficiently. This study can fill the gap between the theory of the ensemble averaged solute transport model and its numerical implementations. Copyright © 2011 John Wiley & Sons, Ltd.
Calculating actual crop evapotranspiration under soil water stress conditions with appropriate numerical methods and time step
Authors: Shang Songhao
Published: November 2011

Calculation of actual crop evapotranspiration under soil water stress conditions is crucial for hydrological modeling and irrigation water management. Results of actual evapotranspiration depend on the estimation of water stress coefficient from soil water storage in the root zone, which varies with numerical methods and time step used. During soil water depletion periods without irrigation or precipitation, the actual crop evapotranspiration can be calculated by an analytical method and various numerical methods. We compared the results from several commonly used numerical methods, including the explicit, implicit and modified Euler methods, the midpoint method, and the Heun's third‐order method, with results of the analytical method as the bench mark. Results indicate that relative errors of actual crop evapotranspiration calculated with numerical methods in one time step are independent of the initial soil water storage in the range of soil water stress. Absolute values of relative error decrease with the order of numerical methods. They also decrease with the number of time step, which can ensure the numerical stability of successive simulation of soil water balance. Considering the calculation complexity and calculation errors caused by numerical approximation for different time step and maximum crop evapotranspiration, the explicit Euler method is recommended for the time step of 1 day (d) or 2 d for maximum crop evapotranspiration less than 5 mm/d, the midpoint method or the modified Euler method for the time step of up to one week or 10 d for maximum crop evapotranspiration less than 5 mm/d, and the Heun's third‐order method for the time step of up to 15 d. Copyright © 2011 John Wiley & Sons, Ltd.
Preferential Trade Agreements Between the Monetary Community of Central Africa and the European Union: Stumbling or Building Blocks? A General Equilibrium Approach
Authors: Ngeleza Guyslain K. , Muhammad Andrew
Published: November 2011

This paper uses a computable general equilibrium approach to simulate two opposing views describing regional trade agreements either as building blocks for or stumbling blocks to multilateral trade liberalisation. This study focuses on the regional trade agreement between the Economic and Monetary Community of Central Africa (CEMAC) and the European Union (EU). Results show that, although a regional trade agreement may slightly raise welfare among the members of the agreement, the cost to nonmembers can be high. The regional breakdown in our design considers 14 regions, allowing for country‐specific analysis for one least‐developed country (Democratic Republic of Congo) and one non‐least‐developed country (Cameroon). Multilateral liberalisation amplifies welfare gain for Cameroon. The Democratic Republic of Congo, with its weaker institutional capacity, is affected negatively. An EU‐CEMAC regional free trade agreement without multilateralism produces gains for both Cameroon and the Democratic Republic of Congo. Copyright © 2011 John Wiley & Sons, Ltd.
Failure characteristics of the isolated distal radius in response to dynamic impact loading
Authors: Burkhart Timothy A. , Andrews David M. , Dunning Cynthia E.
Published: November 2011

We examined the mechanical response of the distal radius pre‐fracture and at fracture under dynamic impact loads. The distal third of eight human cadaveric radii were potted and placed in a custom designed pneumatic impact system. The distal intra‐articular surface of the radius rested against a model scaphoid and lunate, simulating 45° of wrist extension. The scaphoid and lunate were attached to a load cell that in turn was attached to an impact plate. Impulsive impacts were applied at increasing energy levels, in 10 J increments, until fracture occurred. Three 45° stacked strain gauge rosettes were affixed along the length of the radius quantifying the bone strains. The mean (SD) fracture energy was 45.5 (16) J. The mean (SD) resultant impact reaction force (IRFr) at failure was 2,142 (1,229) N, resulting in high compressive strains at the distal (2,718 (1,698) µε) and proximal radius (3,664 (1,890) µε). We successfully reproduced consistent fracture patterns in response to dynamic loads. The fracture energy and forces reported here are lower and the strains are higher than those previously reported and can likely be attributed to the controlled, incremental, dynamic nature of the applied loads. © 2011 Orthopaedic Research Society. Published by Wiley Periodicals, Inc. J Orthop Res 30:885–892, 2012
Impact of the extraction procedure on the kinetics of anthocyanin and colour degradation of roselle extracts during storage
Authors: Cisse Mady , Vaillant Fabrice , Kane Ale , Ndiaye Oumoule , Dornier Manuel
Published: November 2011

BACKGROUND: The stability of anthocyanins and colour of aqueous extracts from roselle (Hibiscus sabdariffa L.) was investigated during storage at 4–45 °C. The effect of the extraction procedure (cold or hot extraction with or without pasteurisation) on the kinetic behaviour was determined.

RESULTS: Data analysis showed first‐order kinetics for the evolution of anthocyanin content, colour density, colour strength and browning index. Three models (Arrhenius, Eyring and Ball) were used to represent the temperature dependence of the reaction rates. The three models allowed the prediction of colour modifications according to the storage temperature over 6 months. Activation energies ranged from 22 to 26 kJ mol−1 for anthocyanin degradation and from 18 to 34 kJ mol−1 for colour parameter modification. The degradation rate during storage depended on the extraction procedure. When heated, the extracts were clearly less stable. Their colour changed faster during storage especially when hot water and pasteurisation were used.

CONCLUSION: Although the anthocyanin content and initial colour were not modified, the extraction conditions, especially temperature, greatly affected the stability of the extracts during storage. Further studies are needed to understand the mechanisms involved. Copyright © 2011 Society of Chemical Industry
Composition of milk from minor dairy animals and buffalo breeds: a biodiversity perspective
Authors: Medhammar Elinor , Wijesinha‐Bettoni Ramani , Stadlmayr Barbara , Nilsson Emma , Charrondiere Ute Ruth , Burlingame Barbara
Published: November 2011

A comprehensive review is presented of the nutrient composition for buffalo, mare, and dromedary camel milks at the level of breed, and species‐level data for yak, mithun, musk ox, donkey, Bactrian camel, llama, alpaca, reindeer and moose milks. Average values of nutrients were calculated and compared. Interspecies values (g 100 g−1) were 0.7–16.1 for total fat, 1.6–10.5 for protein, 2.6–6.6 for lactose, and 67.9–90.8 for water. Reindeer and moose milks had the highest fat and protein concentrations and the lowest lactose contents. Mare and donkey milks had the lowest protein and fat contents, in addition to showing the most appropriate fatty acid profile for human nutrition. Dromedary camel milk was most similar to cow milk in proximate composition. Moose milk was the richest in minerals, having values as high as 358 mg 100 g−1 for calcium, 158 mg 100 g−1 for sodium and 150 mg 100 g−1 for phosphorus. Interbreed differences of 4 g 100 g−1 were observed in total fat in buffalo, yak, mare and dromedary camel milks. Large interbreed differences were also present in the mineral contents in mare, buffalo and dromedary camel milks. By bringing together these compositional data, we hope to usefully widen the biodiversity knowledge base, which may contribute to the conservation and sustainable use of milk from underutilized dairy breeds and species, and to improved food and nutrition security, particularly in developing countries. Copyright © 2011 Society of Chemical Industry
The prevalence and some metabolic traits of Brochothrix thermosphacta in meat and meat products packaged in different ways
Authors: Nowak Agnieszka , Rygala Anna , Oltuszak‐Walczak Elzbieta , Walczak Piotr
Published: November 2011

BACKGROUND: The effect of Brochothrix thermosphacta on the quality of meat and meat products is of vital importance in connection with Regulation EC/178/2002 extending the definition of unsafe foodstuffs to encompass all those which are unfit for human consumption. This study aimed to determine the prevalence of B. thermosphacta in meat and meat products packaged under different conditions and to estimate the effect of B. thermosphacta strains on product quality based on their protein and lipid degradation activity.

RESULTS: B. thermosphacta was absent in only two of 132 samples. All other samples were contaminated with this bacterium (101 to 109cfu g−1 meat and 102 to 108cfu g−1meat product). In products stored under high‐oxygen atmosphere Brochothrix cells accounted for almost 100% total mesophilic count (TMC) and below 50% TMC in oxygen‐free atmosphere. While the tested B. thermosphacta strains did not show any proteolytic activity, most of them displayed lipolytic activity at 25 °C and some even at 4 °C.

CONCLUSION: B. thermosphacta is commonly present in meat and meat products packaged in different ways. This bacterium can display lipolytic activity also at refrigeration temperature. Its over‐proliferation can be inhibited through vacuum packaging or packaging under a modified atmosphere with reduced oxygen content. Copyright © 2011 Society of Chemical Industry
Enlightening the past: Analytical proof for the use of Pistacia exudates in ancient Egyptian embalming resins
Authors: Nicholson Tim M. , Gradl Manuela , Welte Beatrix , Metzger Michael , Pusch Carsten M. , Albert Klaus
Published: November 2011

Mastic, the resinous exudate of the evergreen shrub Pistacia lentiscus, is frequently discussed as one of the ingredients used for embalming in ancient Egypt. We show the identification of mastic in ancient Egyptian embalming resins by an unambiguous assignment of the mastic triterpenoid fingerprint consisting of moronic acid, oleanonic acid, isomasticadienonic and masticadienonic acid through the consolidation of NMR and GC/MS analysis. Differences in the observed triterpenoid fingerprints between mummy specimens suggest that more than one plant species served as the triterpenoid resin source. Analysis of the triterpenoid acids of ancient embalming resin samples in the form of their methyl‐ and trimethylsilyl esters is compared. In addition we show a simple way to differentiate between residues of mastic from its use as incense during embalming or from direct mastic application in the embalming resin.