bluuebunny/crossref_metadata_2025_split huggingface dataset:
Effects of vapor‐phase‐formaldehyde treatments on thermal conductivity and diffusivity of ramie fibers in the range of low temperature
Authors: Yamanaka Atsuhiko , Yoshikawa Masatoshi , Abe Shunzo , Tsutsumi Masayuki , Oohazama Takeshi , Kitagawa Tooru , Fujishiro Hiroyuki , Ema Kimiko , Izumi Yoshinobu , Nishijima Shigehiro 
Published: August 2005

AbstractTo understand the influence to thermal conductivity by bridging in the polymer fibers, the thermal conductivity, and thermal diffusivity of ramie fiber and those bridged by formaldehyde (HCHO) using vapor‐phase method (VP‐HCHO treatment) were investigated in the lower temperature range. The thermal conductivities of ramie fiber with and without VP‐HCHO treatments decreased with decreasing temperature. Thermal diffusivities of ramie fiber with and without VP‐HCHO treatments were almost constant in the temperature range of 250–50 K, and increased by decreasing temperature below 50 K. Thermal conductivity and thermal diffusivity of ramie fiber decreased by VP‐HCHO treatment. The crystallinities and orientation angles of ramie fibers with and without VP‐HCHO treatment were measured using solid state NMR and X‐ray diffraction. These were almost independent of VP‐HCHO treatment. Although tensile modulus decreased slightly by VP‐HCHO treatment, the decrease could not explain the decrease in thermal conductivity and diffusivity with decreasing sound velocity. The decrease of the thermal diffusivity and thermal conductivity by VP‐HCHO treatment suggested the possibility of the reduction of the mean free path of phonon by HCHO in VP‐HCHO treated ramie fiber. © 2005 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 43: 2754–2766, 2005
Management tools for the evaluation of compliance and costs in the production of chemical–pharmaceutical companies
Authors: Rank Franziska , Steven Wolfgang , Scheuermann Hans‐Jörg , Wozniewski Thomas , Müller Rainer Helmut 
Published: August 2005

AbstractDue to the stringent and increasingly demanding Good Manufacturing Practice (GMP) and customer requirements, companies within the chemical–pharmaceutical sector share the enormous challenge of evaluating and measuring compliance and costs. The need for implementing a compliance measuring tool for production was identified within the Schering AG and activities were undertaken. The established compliance evaluation system and the first model for a compliance cost system proved to be well‐structured and suitable for the production. Consequently, the systems can be adapted by other areas and chemical–pharmaceutical companies and may even be expanded to other areas, such as Good Laboratory Practice (GLP) and Good Clinical Practice (GCP). Copyright © 2005 John Wiley & Sons, Ltd.
Establishment of a GLP compliance program for drug safety studies at SIMM
Authors: Li Xiang‐Hong , Ren Jin 
Published: August 2005

AbstractThe document ‘Good Laboratory Practice Regulations for Nonclinical Drug Safety Studies’ issued in China on 14 October 1999 was updated by China's State Food and Drug Administration (SFDA) and became effective as of 1 September 2003. In October 2003, SFDA started to commission Good Laboratory Practice (GLP) inspections. Since then, China has adopted a national GLP conformity accreditation system, and it became increasingly required that drug safety studies in China were to be carried out in accordance with the principles of GLP regulations. Development of a standardized safety study platform also plays an important role in the strategy ‘Establishing National Drug Innovation System in Knowledge Innovation’, led by Shanghai Institute of Materia Medica (SIMM), China Academy of Sciences. Demands from outside and inside SIMM required that a GLP compliance program for drug safety studies be established at SIMM. However, the establishment of a GLP compliance program was challenging. In this article, the strategies adopted and the progress made towards meeting the challenges of establishing a GLP compliance program for drug safety studies at SIMM are described. Copyright © 2005 John Wiley & Sons, Ltd.
HF–HL method: Combination of Hartree–Fock and Heitler–London approximations
Authors: Corongiu Giorgina 
Published: August 2005

AbstractComparison of Hartree–Fock (HF) and Heitler–London (HL) ground‐state computations for H2, LiH, Li2, BH, HF, and F2 leads to an approach that is a variational combination of the two approximations. This new HF–HL ab initio method is implemented at three levels. The first level variationally optimizes the linear combination of traditional HF and HL functions. It correctly predicts both molecular formation and dissociation for the above molecules, features not consistently found in either the HF or the HL approximations. The second level introduces valence correlation and the third level inner shells correlation, adapting standard multi‐configuration techniques to the HF–HL function. The procedure for both levels has been preliminarily applied to LiH and Li2 and found to yield very encouraging results when compared to experimental data. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005
The rothein peptides from the skin secretion of Roth's tree frog Litoria rothii. Sequence determination using positive and negative ion electrospray mass spectrometry
Authors: Brinkworth Craig S. , Bowie John H. , Bilusich Daniel , Tyler Michael J. 
Published: August 2005

AbstractThe secretion from the dorsal glands of the frog Litoria rothii contains a series of new peptides including rothein 1 (SVSNIPESIGF‐OH, a neuropeptide which contracts smooth muscle), a number of inactive rothein 2 and 3 peptides (e.g. rothein 2.1, AGGLDDLLEPVLNSADNLVHGL‐OH), and a new proline rich peptide, named rothein 4.1 (AEILFGDVRPPWMPPPIFPEMP‐OH), which shows neither antimicrobial nor neuronal nitric oxide synthase (nNOS) activity. Two known neuropeptides of the caerulein family [e.g. caerulein, pEQDY(SO3)TGWMDF‐NH2] together with a series of known caerin 1 antibiotic and nNOS‐inhibiting peptides (e.g. caerin 1.1, GLLSVLGSVAKHVLPHVVPVIAEHL‐NH2) were also identified. Positive ion electrospray mass spectrometry (ES‐MS) was used as the primary method to investigate the sequences of the new peptides. Negative ion ES‐MS was used to fill in any gaps in the positive ion data and, finally, Edman automated sequencing was used to differentiate between Leu and Ile and to confirm the sequences determined by mass spectrometry. Copyright © 2005 John Wiley & Sons, Ltd.
A study of common discovery dosing formulation components and their potential for causing time‐dependent matrix effects in high‐performance liquid chromatography tandem mass spectrometry assays
Authors: Xu Xiaoying , Mei Hong , Wang Shiyong , Zhou Qiao , Wang Ganfeng , Broske Lisa , Pena Adrienne , Korfmacher Walter A. 
Published: August 2005

AbstractHydroxyproyl‐β‐cyclodextran (HPBCD), methyl cellulose (MC), Tween 80 and PEG400 are commonly used in dosing formulations in pharmacokinetic (PK) studies during the early drug discovery stage. A series of studies was designed to evaluate the potential matrix effects of these dosing vehicles when the samples are assayed by high‐performance liquid chromatography combined with tandem mass spectrometry (HPLC/MS/MS). These dosing vehicles were dosed into the rats via either an intravenous (IV) or an oral route (PO) and plasma samples were collected for a 24‐h post‐dose period. Five test compounds with CLog P values ranging from 0.9 to 5.4 were spiked into the collected rat plasma. After protein precipitation, these samples were analyzed using a generic fast‐gradient HPLC/MS/MS method. Three popular mass spectrometers (Thermo‐Finnigan Quantum with ESI and APCI, AB‐Sciex API 3000 with ESI and APCI, and Waters‐Micromass Quattro Ultima with ESI) were used to test these plasma samples. Results indicated that there was no observed matrix effect for all five compounds when 20% HPBCD or 0.4% MC was used as the vehicle in either the IV or the PO route, respectively. In addition, 0.1% Tween 80 dosed either IV or PO caused significant ion suppression (50–80%, compared to results obtained from plasma samples free from vehicles) for compounds that eluted at the beginning of the chromatogram. Also, PEG400 when used in an oral formulation caused significant ion suppression (30–50%) for early eluting compounds. These matrix effects were not only ionization mode (ESI or APCI) dependent, but also source design (Thermo‐Finnigan, AB‐Sciex or Waters‐Micromass) dependent. Overall, the APCI mode proved to be less vulnerable to matrix effects than the ESI mode. Some possible mechanisms of these matrix effects are proposed and simple strategies to avoid these matrix effects are discussed. Copyright © 2005 John Wiley & Sons, Ltd.
High‐throughput screening of inhibitory potential of nine cytochrome P450 enzymes in vitro using liquid chromatography/tandem mass spectrometry
Authors: Kim Min‐Jung , Kim Hyojin , Cha In‐June , Park Jang‐Su , Shon Ji‐Hong , Liu Kwang‐Hyeon , Shin Jae‐Gook 
Published: August 2005

AbstractThe early detection of potential drug‐drug interactions is an important issue of drug discovery that has led to the development of high‐throughput screening (HTS) methods for potential drug interactions. We developed a HTS method for potential interactions of inhibitory drugs for nine human P450 enzymes using cocktail incubation and tandem mass spectrometry in vitro. This new method involves incubation of two cocktail doses and single cassette analysis. The two cocktail doses in vitro were developed to minimize solvent effects and mutual drug interactions among substrates: cocktail A was composed of phenacetin for CYP1A2, coumarin for CYP2A6, paclitaxel for CYP2C8, S‐mephenytoin for CYP2C19, dextromethorphan for CYP2D6, and midazolam for CYP3A4; and cocktail B was composed of three substrates including bupropion for CYP2B6, tolbutamide for CYP2C9, and chlorzoxazone for CYP2E1. In the incubation study of these cocktails, the reaction mixtures were pooled and simultaneously analyzed using liquid chromatography/tandem mass spectrometry employing a fast gradient. The method was validated by comparing the inhibition data obtained from the incubation of each individual probe substrate alone with data from the new method. The IC50 value of each inhibitor in the cocktail agreed well with that of the individual probe drug as well as with values previously reported in the literature. As a HTS method for potential interactions of the inhibition of these nine P450 enzymes, this new method will be useful in the drug discovery process and for the mechanistic understanding of drug interactions. Copyright © 2005 John Wiley & Sons, Ltd.
Using a triple‐quadrupole mass spectrometer in accurate mass mode and an ion correlation program to identify compounds
Authors: Grange Andrew H. , Winnik Witold , Ferguson Patrick L. , Sovocool G. Wayne 
Published: August 2005

AbstractAtomic masses and isotopic abundances are independent and complementary properties for discriminating among ion compositions. The number of possible ion compositions is greatly reduced by accurately measuring exact masses of monoisotopic ions and the relative isotopic abundances (RIAs) of the ions greater in mass by +1 Da and +2 Da. When both properties are measured, a mass error limit of 6–10 mDa (< 31 ppm at 320 Da) and an RIA error limit of 10% are generally adequate for determining unique ion compositions for precursor and fragment ions produced from small molecules (less than 320 Da in this study). ‘Inherent interferences’, i.e., mass peaks seen in the product ion mass spectrum of the monoisotopic [M+H]+ ion of an analyte that are −2, −1, +1, or +2 Da different in mass from monoisotopic fragment ion masses, distort measured RIAs. This problem is overcome using an ion correlation program to compare the numbers of atoms of each element in a precursor ion to the sum of those in each fragment ion and its corresponding neutral loss. Synergy occurs when accurate measurement of only one pair of +1 Da and +2 Da RIAs for the precursor ion or a fragment ion rejects all but one possible ion composition for that ion, thereby indirectly rejecting all but one fragment ion‐neutral loss combination for other exact masses. A triple‐quadrupole mass spectrometer with accurate mass capability, using atmospheric pressure chemical ionization (APCI), was used to measure masses and RIAs of precursor and fragment ions. Nine chemicals were investigated as simulated unknowns. Mass accuracy and RIA accuracy were sufficient to determine unique compositions for all precursor ions and all but two of 40 fragment ions, and the two corresponding neutral losses. Interrogation of the chemical literature provided between one and three possible compounds for each of the nine analytes. This approach for identifying compounds compensates for the lack of commercial ESI and APCI mass spectral libraries, which precludes making tentative identifications based on spectral matches. Published in 2005 by John Wiley & Sons, Ltd.
Analyzing glycerol‐mediated protein oligomerization by electrospray ionization mass spectrometry
Authors: Mendes Maria Anita , de Souza Bibiana Monson , dos Santos Lucilene Delazari , Santos Keity Souza , Palma Mario Sergio 
Published: August 2005

AbstractGlycerol is widely used as protein stabilizer, in both local and commercial preparations, so it has become necessary to develop methods for mass spectrometric analysis of protein preparations in the presence of glycerol. However, this stabilizing agent may cause signal suppression when present in high concentrations, and is also known to induce protein supercharging even at low concentrations. This work reports the use of electrospray ionization (ESI) mass spectrometry to characterize glycerol‐mediated protein oligomerization. This phenomenon seems to involve the formation of strong non‐covalent interactions between protein and glycerol involving close contact between the monomers, leading to formation of protein oligomers adducted with glycerol molecules under the characteristic analytical conditions of the ESI interface. At high orders of oligomerization a lower number of glycerol molecules is required to maintain the high oligomeric states than for the dimers and trimers, and it is possible that for the higher oligomers the monomers become so close to one another that non‐covalent bonds between the side chains of the amino acid residues in the proteins may be established. Copyright © 2005 John Wiley & Sons, Ltd.
Isotope ratio monitoring of small molecules and macromolecules by liquid chromatography coupled to isotope ratio mass spectrometry
Authors: Godin Jean‐Philippe , Hau Jörg , Fay Laurent‐Bernard , Hopfgartner Gérard 
Published: August 2005

AbstractIn the field of isotope ratio mass spectrometry, the introduction of an interface allowing the connection of liquid chromatography (LC) and isotope ratio mass spectrometry (IRMS) has opened a range of new perspectives. The LC interface is based on a chemical oxidation, producing CO2 from organic molecules. While first results were obtained from the analysis of low molecular weight compounds, the application of compound‐specific isotope analysis by irm‐LC/MS to other molecules, in particular biomolecules, is presented here. The influence of the LC flow rate on the CO2 signal and on the observed δ13C values is demonstrated. The limits of quantification for angiotensin III and for leucine were 100 and 38 pmol, respectively, with a standard deviation of the δ13C values better than 0.4‰. Also, accuracy and precision of δ13C values for elemental analyser‐IRMS and flow injection analysis‐IRMS (FIA‐LC/MS) were compared. For compounds with molecular weights ranging from 131 to 66 390 Da, precision was better than 0.3‰, and accuracy varied from 0.1 to 0.7‰. In a second part of the work, a two‐dimensional (2D)‐LC method for the separation of 15 underivatised amino acids is demonstrated; the precision of δ13C values for several amino acids by irm‐LC/MS was better than 0.3‰ at natural abundance. For labelled mixtures, the coefficient of variation was between 1% at 0.07 atom % excess (APE) for threonine and alanine, and around 10% at 0.03 APE for valine and phenylalanine. The application of irm‐LC/MS to the determination of the isotopic enrichment of 13C‐threonine in an extract of rat colon mucosa demonstrated a precision of 0.5‰, or 0.001 atom %. Copyright © 2005 John Wiley & Sons, Ltd.
Process modeling across the web information infrastructure
Authors: Jensen Chris , Scacchi Walt 
Published: August 2005

AbstractWeb‐based open source software development (OSSD) project communities provide interesting and unique opportunities for software process modeling and simulation. While most studies focus on analyzing processes in a single organization, we focus on modeling software development processes both within and across three distinct but related OSSD project communities: Mozilla, a Web artifact consumer; the Apache HTTP server that handles the transactions of Web artifacts to consumers such as the Mozilla browser; and NetBeans, a Java‐based integrated development environment (IDE) for creating Web artifacts and application systems. In this article, we look at the process relationships within and between these communities as components of a Web information infrastructure. We employ expressive and comparative techniques for modeling such processes that facilitate and enhance understanding of the software development techniques utilized by their respective communities and the collective infrastructure in creating them. Copyright © 2005 John Wiley & Sons, Ltd.
Heuristic optimization as a V&V tool for software process simulation models
Authors: Wakeland Wayne , Shervais Stephen , Raffo David 
Published: August 2005

AbstractThis work illustrates the use of heuristic algorithms to improve the verification and validation of software process simulation models. To use this approach, an optimization problem is formulated to guide a heuristic search algorithm that will attempt to locate particular combinations of parameter values that yield surprising results. These surprising results often help the modeler to identify flaws in the model logic that would otherwise remain undetected. The general concepts are discussed and a simple example is provided. Copyright © 2005 John Wiley & Sons, Ltd.
Software process modeling for an educational software engineering simulation game
Authors: Navarro Emily Oh , van der Hoek André 
Published: August 2005

AbstractSimSE is an educational software engineering simulation game that uses a unique software process modeling approach. This approach combines both predictive and prescriptive aspects to support the creation of dynamic, interactive, graphical models for software engineering process education. This article describes the different constructs in a SimSE process model, introduces the associated model‐builder tool, describes how we built an initial model of a waterfall process, and discusses the underlying trade‐offs and issues involved in our approach. Copyright © 2005 John Wiley & Sons, Ltd.
An interactive software management simulator based on the CMMI framework
Authors: Birkhölzer Thomas , Dickmann Christoph , Vaupel Jürgen , Dantas Laura 
Published: August 2005

AbstractA software‐producing organization is a complex system. An interactive simulation that allows playful exploration and experimenting can enhance the understanding of such complex systems. Therefore, a simulator concept is presented that lets its user act in the role of a software‐producing organization's top‐level manager. In this role, business measures must be monitored and investment decisions need to be made.The model is developed as a feasibility investigation with the premise of maximal abstraction, using concepts of the Capability Maturity Model Integration (CMMI) and balanced scorecards: 15 process areas deduced from CMMI serve as states and investment fields and 27 business performance indicators form the outputs.Simulations of different scenarios illustrate that the model is capable of reflecting underlying strategies for advancing or maintaining an organization's processes. Moreover, the iterative and interactive investment approach and the graphical and historical result presentation can give valuable insight into complex process dependencies.Therefore, the simulator can serve as a tool to playfully enhance the appreciation of software engineering practices. It can be used by all stakeholders involved in software development to better understand the various aspects of software engineering, their interdependencies, and the resulting complex dynamics of the software‐producing organization's operations. Copyright © 2005 John Wiley & Sons, Ltd.
A SIP‐based mobility management platform for WLAN location‐aware broadcasting and multicasting applications
Authors: Lin Phone , Tsai Chih‐Yuan , Lai Yeng‐Cheng 
Published: August 2005

AbstractRecently, as the service areas of wireless local area network (WLAN) increase rapidly, the usage of WLAN gets popular. People expect more intelligent applications on WLAN. The location‐aware application is one of the killer applications. This paper proposes a SIP‐based mobility management platform named ‘WLB’ for WLAN location‐aware applications. The WLB accommodates the mobility management, broadcasting, and multicasting mechanisms for mobile user. Within the WLB, the coverage areas of WLANs are partitioned into several service areas on the application level. All signaling in WLB is based on Session Initialization Protocol (SIP), which extends the capability of WLB to be integrated with other mobile networks (e.g., UMTS and GPRS). In this paper, we detail the design and implementation of the WLB platform, and discuss a possible integration of the WLB with UMTS all‐IP network. Copyright © 2005 John Wiley & Sons, Ltd.
The cyclophilin repertoire of the fission yeastSchizosaccharomyces pombe
Authors: Pemberton Trevor J. , Kay John E. 
Published: August 2005

AbstractThe cyclophilin repertoire of the fission yeastSchizosaccharomyces pombeis comprised of nine members that are distributed over all three of its chromosomes and range from small single‐domain to large multi‐domain proteins. Each cyclophilin possesses only a single prolyl‐isomerase domain, and these vary in their degree of consensus, including at positions that are likely to affect their drug‐binding ability and catalytic activity. The additional identified motifs are involved in putative protein or RNA interactions, while a novel domain that is specific to SpCyp7 and its orthologues may have functions that include an interaction with hnRNPs. TheSz. pombecyclophilins are found throughout the cell but appear to be absent from the mitochondria, which is unique among the characterized eukaryotic repertoires. SpCyp5, SpCyp6 and SpCyp8 have exhibited significant upregulation of their expression during the meiotic cycle and SpCyp5 has exhibited significant upregulation of its expression during heat stress. All nine have identified members in the repertoires ofH. sapiens, D. melanogasterandA. thaliana. However, only three identified members in the cyclophilin repertoire ofS. cerevisiaewith SpCyp7 identifying a fourth protein that is not a member of the recognized repertoire due to its possession of a degenerate prolyl‐isomerase domain. The cyclophilin repertoire ofSz. pombetherefore represents a better model group for the study of cyclophilin function in the higher eukaryotes. Copyright © 2005 John Wiley & Sons, Ltd.