bluuebunny/crossref_metadata_2025_split huggingface dataset:
Scaffold Diversity Analysis of Compound Data Sets Using an Entropy‐Based Measure
Authors: Medina‐Franco Jose L. , Martínez‐Mayorga Karina , Bender Andreas , Scior Thomas 
Published: October 2009

AbstractScaffold diversity analysis of compound databases has multiple applications in medicinal chemistry and drug discovery including library design, compounds acquisition, virtual screening and assessment of structure‐activity‐relationships. The scaffold diversity is commonly measured based on frequency counts. Further information can be obtained by considering the specific distribution of the molecules in those scaffolds. To this end, we introduce in this work the use of an entropy‐based information metric to assess the scaffold diversity of compound data sets. As a test case we analyzed the scaffold diversity of 16 data sets of active compounds comparable in size targeting five protein classes of interest in drug design. The diversity was also assessed in terms of frequency counts and scaffold retrieval curves. The entropy‐based information metric takes into account the frequency distribution of the different scaffolds and is a complementary measure of scaffold diversity enabling a more comprehensive analysis.
Screening strategy for the rapid detection ofin vitrogenerated glutathione conjugates using high‐performance liquid chromatography and low‐resolution mass spectrometry in combination with LightSight® software for data processing
Authors: Ramírez‐Molina César , Burton Lucy 
Published: October 2009

AbstractThe knowledge of drug metabolism in the early phases of the drug discovery process is vital for minimising compound failure at later stages. As chemically reactive metabolites may cause adverse drug reactions, it is generally accepted that avoiding formation of reactive metabolites increases the chances of success of a molecule. In order to generate this important information, a screening strategy for the rapid detection ofinvitrogenerated reactive metabolites trapped by glutathione has been developed. The bioassay incorporated the use of native glutathione and its close analogue the glutathione ethyl ester. The generic conditions for detecting glutathione conjugates that undergo constant neutral loss of 129 Da were optimised using a glutathione‐based test mix of four compounds. The final liquid chromatography/tandem mass spectrometry constant neutral loss method used low‐resolution settings and a scanning window of 200 amu. Data mining was rapidly and efficiently performed using LightSight® software. Unambiguous identification of the glutathione conjugates was significantly facilitated by the analytical characteristics of the conjugate pairs formed with glutathione and glutathione ethyl ester, i.e. by chromatographic retention time and mass differences. The reliability and robustness of the screening strategy was tested using a number of compounds known to form reactive metabolites. Overall, the developed screening strategy provided comprehensive and reliable identification of glutathione conjugates and is well suited for rapid routine detection of trapped reactive metabolites. This new approach allowed the identification of a previously unreported diclofenac glutathione conjugate. Copyright © 2009 John Wiley & Sons, Ltd.
Compound‐specific δ18O analyses of neutral sugars in soils using gas chromatography–pyrolysis–isotope ratio mass spectrometry: problems, possible solutions and a first application
Authors: Zech Michael , Glaser Bruno 
Published: October 2009

AbstractAlthough gas chromatography–pyrolysis–isotope ratio mass spectrometry (GC‐Py‐IRMS) has allowed us to make online compound‐specific δ18O measurements for about the last ten years, this technique has hardly been applied. We tested different pyrolysis reactor designs using standards (vanillin, ethylvanillin, a fatty acid methyl ester and alkanes) in order to optimize the GC‐Py‐IRMS δ18O measurements. The method was then applied to methylboronic acid (MBA) sugar derivatives (pentoses, 6‐deoxyhexoses and hexoses). Plant‐ and microbial‐derived monosaccharides were extracted hydrolytically from litter and topsoils before derivatization. The measured δ18O values of samples and co‐analyzed reference material were first drift‐corrected by use of regularly discharged pulses of CO reference gas. Secondly, they were corrected for the amount dependence of the δ18O values. Thirdly, the δ18O values were calibrated using the reference material (principle of ‘Identical Treatment’), and, finally, a correction was applied by taking the hydrolytically introduced and water‐exchangeable oxygen atoms into account. Our results suggest that the δ18O values of plant‐derived monosaccharides in litter reflect the climatic conditions of the last year, whereas δ18O values of the respective topsoils reflect the averaged climate signal of the last decades or even centuries. This demonstrates the high potential of the method for palaeoclimate reconstructions. Copyright © 2009 John Wiley & Sons, Ltd.
Determination of K‐Ar ages in milligram samples using an infrared laser for argon extraction
Authors: Solé Jesús 
Published: October 2009

AbstractThe K‐Ar dating method has been used for decades to decipher the ages of terrestrial and extraterrestrial minerals and rocks. The natural radioactive decay of a metal to a rare gas is an advantage that allows the determination of very small amounts of argon by mass spectrometry. Although the Ar‐Ar method has superseded K‐Ar, the latter is still used and it has room for improvement. One of these is the reduction of the analyzed sample mass, adesideratumof any current analytical technique. I report here our experience in K‐Ar geochronology of milligram‐sized samples using laser heating and melting for gas extraction. This modification of the classical K‐Ar technique has not been, to my knowledge, used in any other laboratory in the world and deserves a detailed description of its advantages and limitations. Copyright © 2009 John Wiley & Sons, Ltd.
Peptide‐binding specificity of the prosurfactant protein C Brichos domain analyzed by electrospray ionization mass spectrometry
Authors: Fitzen Michael , Alvelius Gunvor , Nordling Kerstin , Jörnvall Hans , Bergman Tomas , Johansson Jan 
Published: October 2009

AbstractThe C‐terminal domain of lung surfactant protein C (CTC) precursor (proSP‐C) is involved in folding of the transmembrane segment of proSP‐C. CTC includes a Brichos domain with homologs in cancer‐ and dementia‐associated proteins. Mutations in the Brichos domain cause misfolding of proSP‐C and hence amyloid fibril formation in interstitial lung disease. Electrospray ionization mass spectrometry (ESI‐MS) with collision‐induced dissociation (CID) experiments was applied to study non‐covalent interactions between human recombinant CTC or its Brichos domain, and SP‐C analogs, homotripeptides and peptides designed to model amyloid fibril formation. The results show that the Brichos domain contains the peptide‐binding function of CTC. In titration experiments, apparent dissociation constants (KD) were in the micromolar range where triple‐valine showed the lowest KD and triple‐tyrosine the highest. Non‐hydrophobic peptides failed to form complexes with Brichos. CID revealed that complexes with aromatic peptide ligands are more stable in the gas phase than complexes with non‐aromatic ligands. The Brichos domain was also shown to bind fibril‐forming peptides containing aromatic/hydrophobic residues. Copyright © 2009 John Wiley & Sons, Ltd.
Mixed kinematic and dynamic sideslip angle observer for accurate control of fast off‐road mobile robots
Authors: Lenain Roland , Thuilot Benoit , Cariou Christophe , Martinet Philippe 
Published: October 2009

AbstractAutomation in outdoor applications (farming, surveillance, military activities, etc.) requires highly accurate control of mobile robots, at high speed, although they are moving on low‐grip terrain. To meet such expectations, advanced control laws accounting for natural ground specificities (mainly sliding effects) must be derived. In previous work, adaptive and predictive control algorithms, based on an extended kinematic representation, have been proposed. Satisfactory experimental results have been reported (accurate to within ±10 cm, whatever the grip conditions), but at limited velocity (below 3 m·s−1). Nevertheless, simulations reveal that control accuracy is decreased when vehicle speed is increased (up to 10 m·s−1). In particular, oscillations are observed at curvature transition. This drawback is due to delays in sideslip angle estimation, unavoidable at high speed because only an extended kinematic representation was used. In this paper, a mixed backstepping kinematic and dynamic observer is designed to improve observation of these variables: the slow‐varying data are still estimated from a kinematic representation, which is then injected into a dynamic observer to supply reactive and reliable sliding variable (namely sideslip angle) estimation, without increasing the noise level. The algorithm is evaluated via advanced simulations (coupling Adams and MatLab software) investigating high‐speed capabilities. Actual experiments at lower speed (experimental platform maximum velocity) demonstrate the benefits of the proposed approach. © 2009 Wiley Periodicals, Inc.
Selection and bias—Two hostile brothers
Authors: Bauer Peter , Koenig Franz , Brannath Werner , Posch Martin 
Published: October 2009

AbstractWe consider the situation where in a first stage of a clinical trial several treatments are compared with a single control and the ‘best’ treatment(s) are selected in an interim analysis to be carried on to the second stage. We quantify the mean bias and mean square error of the conventional estimates after selection depending on the number of treatments and the selection time during the trial. The cases without or with reshuffling the planned sample size of the dropped treatments to the selected ones are investigated. The mean bias shows very different patterns depending on the selection rule and the unknown parameter values. We stress the fact that the quantification of the bias is possible only in designs with planned adaptivity where the design allows reacting to new evidence, but the decision rules are laid down in advance. Finally, we calculate the mean bias which arises in a simple but influential regulatory selection rule, to register a new medical therapy only when two pivotal trials have both proven an effect by a statistical test. Copyright © 2009 John Wiley & Sons, Ltd.
Exploring the concept of value creation in program planning and systems engineering processes
Authors: Patanakul Peerasit , Shenhar Aaron 
Published: October 2009

AbstractAlmost every large system is initiated with an intention of building something, which has new value to its stakeholders. Yet, turning this simple statement into reality is often problematic since the concept of value is not always explicitly defined or structually incorporated in the formal frameworks of program planning and systems engineering. Quite often, beyond traditional financial measures or technical and operational requirements, there is little agreement of what program value really means, and there are limited theoretical models that could help conceptualize and focus its essence. In this exploratory study, we investigated the components of program value in several major defense programs that were nominated for Aviation Week's Program Excellence Award. Among other things, these programs had to declare what value their product created. Our findings resulted in an initial framework, which identifies program value according to three major groups: value to the customer, value to the performing organization, and value to the team. The specific value components identified in our data suggest that program value could be formally and explicitly integrated into program planning and systems engineering processes. It can also lead to further research and new applications that will be focused on value creation, rather than just meeting performance and technical specifications. © 2009 Wiley Periodicals, Inc. Syst Eng
Intraoperative fluorescent imaging using indocyanine green for liver mapping and cholangiography
Authors: Aoki Takeshi , Murakami Masahiko , Yasuda Daisuke , Shimizu Yoshinori , Kusano Tomokazu , Matsuda Kazuhiro , Niiya Takashi , Kato Hirohisa , Murai Noriyuki , Otsuka Koji , Kusano Mitsuo , Kato Takashi 
Published: October 2009

AbstractBackgroundPreoperative imaging is widely used and extremely helpful in hepatobiliary surgery. However, transfer of preoperative data to a intraoperative situation is very difficult. Surgeons need intraoperative anatomical information using imaging data for safe and precise operation in the field of hepatobiliary surgery. We have developed a new system for mapping liver segments and cholangiograms using intraoperative indocyanine green (ICG) fluorescence under infrared light observation.MethodThe imaging technique for mapping liver segments and cholangiogram based on ICG fluorescence used an infrared‐based navigation system. Eighty one patients with liver tumors underwent hepatectomy from 2006, January to 2009, March. In liver surgery, 1 ml of ICG was injected via the portal vein under observation by the fluorescent imaging system. Fourteen patients were underwent laparoscopic cholecystectomy for chronic cholecystitis with gallstones. In laparoscopic cholecystectomy, 5 ml of ICG was administered intravenously just before operation and the bile duct was observed using the infrared‐based navigation system.ResultThis new technique successfully identified stained subsegments and segments of the liver in 73 of 81 patients (90.1%). Moreover, clear mapping of liver segments was obtained even against a background of liver cirrhosis. Fluorescent cholangiography clearly showed the common bile duct and cystic duct in 10 of 14 patients (71.4%). No adverse reactions to the ICG were encountered.ConclusionApplication of this technique allows intraoperative identification of anatomical landmark in hepatobiliary surgery.
Ab Initio Prediction of Boron Compounds Arising from Borozene: Structural and Electronic Properties
Authors: Forte G , La Magna A , Deretzis I , Pucci R 
Published: October 2009

Abstract
Structure and electronic properties of two unusual boron clusters obtained by fusion of borozene rings have been studied by means of first principles calculations based on the generalized-gradient approximation of the density functional theory. Moreover, a semiempirical tight-binding model has been appropriately calibrated for transport calculations on these clusters. Results show that the pure boron clusters are topologically planar and characterized by (3c–2e) bonds, which can explain, together with the aromaticity (estimated by means of NICS), the remarkable cohesive energy values obtained. Such feature makes these systems competitive with the most stable boron clusters to date. The energy gap values indicate that these clusters possess a semiconducting character, while when the larger system is considered, zero-values of the density of states are found exclusively within the HOMO–LUMO gap. Electron transport calculations within the Landauer formalism confirm these indications, showing semiconductor-like low bias differential conductance for these structures. Differences and similarities with carbon clusters are highlighted in the discussion.
The pre-transitional Klebanoff modes and other boundary-layer disturbances induced by small-wavelength free-stream vorticity
Authors: RICCO PIERRE 
Published: October 2009

The response of the Blasius boundary layer to free-stream vortical disturbances of the convected gust type is studied. The vorticity signature of the boundary layer is computed through the boundary-region equations, which are the rigorous asymptotic limit of the Navier–Stokes equations for low-frequency disturbances. The method of matched asymptotic expansion is employed to obtain the initial and outer boundary conditions. For the case of forcing by a two-dimensional gust, the effect of a wall-normal wavelength comparable with the boundary-layer thickness is taken into account. The gust viscous dissipation and upward displacement due to the mean boundary layer produce significant changes on the fluctuations within the viscous region. The same analysis also proves useful for computing to second-order accuracy the boundary-layer response induced by a three-dimensional gust with spanwise wavelength comparable with the boundary-layer thickness. It also follows that the boundary-layer fluctuations of the streamwise velocity match the corresponding free-stream velocity component. The velocity profiles are compared with experimental data, and good agreement is attained.The generation of Tollmien–Schlichting waves by the nonlinear mixing between the two-dimensional unsteady vorticity fluctuations and the mean flow distortion induced by localized wall roughness and suction is also investigated. Gusts with small wall-normal wavelengths generate significantly different amplitudes of the instability waves for a selected range of forcing frequencies. This is primarily due to the disparity between the streamwise velocity fluctuations in the free stream and within the boundary layer.
Two new species of spiruroid nematodes in birds from Kangean Island, Indonesia
Authors: Dewi K. , Zhang L. 
Published: October 2009

AbstractTwo new species of spiruroid nematodes in birds from Kangean Island, Indonesia are reported:Diplotriaena anthreptissp. nov. is found from the abdominal cavity ofAnthreptes malacensis malacensis. The new species is similar toD. ozouxi,D. bargusinica,D. delta,D. isabellinaandD. obtusain the size of tridents and the length of spicules. However, it differs from the five similar species in the structure of the tridents, in the morphology of the right spicule, in the spicule ratio and in the size of the eggs.Acuaria irhamisp. nov. is described based on two male specimens from under the gizzard lining ofDicrurus hottentottus jentincki. The new species can be distinguished easily from all congeners except fromA. microecae, in having equal rather than subequal or dissimilar spicules. However, the new species can be differentiated fromA. microecaein the number of postanal papillae, in the median preanal papilla and in the length of the cordons.
Efficacy of laser occlusion of posterior semicircular canal for benign paroxysmal positional vertigo: case report
Authors: Lin S-Z , Fan J-P , Sun A-H , Guan J , Liu H-B , Zhu Q-B 
Published: October 2009

AbstractObjective:To observe the long-term effect of laser occlusion of the posterior semicircular canal for benign paroxysmal positional vertigo.Method:Case report and review of the relevant world literature.Results:We treated a patient with refractory benign paroxysmal positional vertigo using laser occlusion of the posterior semicircular canal, and achieved satisfactory results. Three months after the operation, the patient was able to lead a normal life. There was no recurrence over five years of follow up.Conclusion:To our knowledge, this is the first report in the world literature of a patient with refractory benign paroxysmal positional vertigo being treated with laser occlusion of the posterior semicircular canal. This method had long-term effectiveness, and may be one of the most effective methods of treating patients with refractory benign paroxysmal positional vertigo.
Prospective study of sensorineural hearing loss following radiotherapy for nasopharyngeal carcinoma
Authors: Li J-J , Guo Y-K , Tang Q-L , Li S-S , Zhang X-L , Wu P-A , Yang X-M 
Published: October 2009

AbstractObjectives:To investigate the severity and incidence of sensorineural hearing loss in patients with nasopharyngeal carcinoma treated with radiotherapy.Methods:Forty-two patients with nasopharyngeal carcinoma were treated with conventional radiotherapy. Audiological testing was performed to compare patients' hearing before and at varying stages after radiotherapy.Results:At one month post-radiation, a significant hearing threshold increase was seen only for high frequencies. At 12, 24 and 60 months post-radiation, significant threshold increases were observed at speech frequencies (4.0 and 8.0 kHz), compared with pre-radiation data. The mean values of wave I, III and V latencies and of the I–V interpeak latency intervals were not significantly altered at one month post-radiation, but were significantly prolonged at 12, 24 and 60 months post-radiation, compared with pre-radiation data.Conclusion:In patients with nasopharyngeal carcinoma treated with radiotherapy, the severity and incidence of radiation-induced sensorineural hearing loss increased with time, especially at high frequencies. This hearing impairment may be due to changes in the cochlea and/or the retrocochlear auditory pathway.
Multinodular goitre in lingual thyroid: case report
Authors: Zackaria M , Chisholm E J , Tolley N S , Rice A , Chhatwani A 
Published: October 2009

AbstractObjective:We report a case of a multinodular goitre developing in a lingual thyroid.Method:Case report, and discussion of the embryology and treatment of lingual thyroids.Case report:A 66-year-old woman presented with dysphagia secondary to a multinodular lingual goitre. A previously silent lingual thyroid had undergone multinodular change to cause dysphagia and eventually airway compromise. The goitre was excised via a midline, mandible-splitting approach.Conclusion:Lingual thyroids have an incidence of one in 3000 to 10 000. There has not previously been a reported case of such an ectopic gland undergoing multinodular changes and presenting in later life.
Perforation after rigid pharyngo-oesophagoscopy: when do symptoms and signs develop?
Authors: Daniel M , Kamani T , Nogueira C , Jaberoo M-C , Conboy P , Johnston M , Bradley P 
Published: October 2009

AbstractBackground:Perforation after pharyngo-oesophagoscopy is a serious complication, and its identification, through close patient monitoring, is essential. Yet little is known about when symptoms and signs develop, and thus how long any close monitoring should last.Aim:To examine the timing of individual symptoms and signs of perforation after rigid pharyngo-oesophagoscopy.Methodology:Three-centre, retrospective study.Results:Of 3459 patients undergoing rigid pharyngo-oesophagoscopy, 10 (0.29 per cent) developed perforations, nine of which were suspected intra-operatively. Symptoms and signs developed at 1.5 hours post-operatively at the earliest, and at 36 hours at the latest. Three patients were asymptomatic. The majority of procedures (n = 8) were undertaken for food bolus obstruction or foreign body ingestion.Conclusion:Pharyngo-oesophagoscopy for food bolus obstruction and foreign body ingestion accounts for a large number of perforations, but symptoms and signs may take longer than 24 hours to develop. A contrast swallow should be considered in high risk patients, and a high index of suspicion maintained in order to detect this complication.
Roll-over-Beethoven: Johnnie Ray in context
Authors: HERR CHERYL 
Published: October 2009

AbstractThe American Johnnie Ray (1927–1990) is best known for his emotional rendition of Churchill Kohlman's song ‘Cry’, a tune that Ray recorded with Mitch Miller in 1951. This song, along with Ray's own composition, ‘The Little White Cloud That Cried’, earned Ray nicknames such as ‘The Nabob of Sob’ and ‘The Cry Guy’. Although wildly popular in the mid-1950s, Johnnie Ray was soon overshadowed by his contemporaries and has been virtually ignored by scholars.This essay situates Ray's music and his hearing impairment in the material and mediated conditions of his life. In addition to interpreting Ray's signature performances, the essay deals with Ray's childhood musicality, his appearances on The Ed Sullivan Show, the influence of televangelism on Ray, cinematic contexts for his life and art, and the hearing aid technology of the 1940s and 1950s.