bluuebunny/crossref_metadata_2025_split huggingface dataset:
Standard operating procedures for clinical research personnel – Part 10
Authors: Bohaychuk Wendy , Graham Ball CD 
Published: August 2002

AbstractThis is the tenth in a series of articles containing proposals for wording and content of standard operating procedures (SOPs) for clinical research activities conducted by sponsors and Contract Research Organisations (CROs). The procedures include those required by the International Conference on Harmonisation (ICH), the Food and Drug Administration (FDA), many other guidelines and regulations, and ‘best practice’ observed by the authors. The model forms require modification for actual use. In this article, SOPs are presented for various agreements and contracts which must be in place before studies begin, including protocol agreements (SOP 320), investigator responsibility agreements (SOP 321), financial agreements (SOP 322), payments to study subjects (SOP 323), confidentiality agreements (SOP 324), and insurance and indemnity agreements (SOP 325). (The full text of all 101 SOPs is available from the authors.) Copyright © 2002 John Wiley & Sons, Ltd.
What's new?
Authors: Bohaychuk Wendy 
Published: August 2002

AbstractThe What's New? section in the Quality Assurance Journal aims to draw attention to items of importance to QA professionals. Each item will be linked to the relevant internet address which might be added to a ‘favorites’ folder. If there is any other new information which should be brought to the attention of readers, please let us know by e‐mailing wbohaychuk@gcrpc.com Copyright © 2002 John Wiley & Sons, Ltd.
Effect of bond‐length alternation on the dipole hyperpolarizability of phenol blue
Authors: Serrano Agostinho , Canuto Sylvio 
Published: August 2002

AbstractPhenol blue is a merocyanine dye that may exist in resonance between two extreme forms, a neutral keto form and a zwitterionic, charge‐separated eno form. The keto form is stable in the gas phase, while the eno form can be stabilized by solvents. In this work, the bond‐length alternation is used to monitor the change of the dipole hyperpolarizability of phenol blue continuously from the extreme eno to the other extreme keto forms. Intermediate structures were found to give the largest value for the first dipole hyperpolarizability. These values are compatible with the experimental results in different solvents and suggest that phenol blue undergoes structural changes in polar solvents. © 2002 Wiley Periodicals, Inc.; DOI 10.1002/qua.10120
Semiempirical simulation of a theta‐class glutathione S‐transferase‐catalyzed glutathione attack to the allelochemical DIMBOA
Authors: Sant'Anna Carlos Mauricio R. , De Souza Vivian Passos , Santos De Andrade Deogenes 
Published: August 2002

AbstractWe evaluated by the semiempirical method PM3 possible mechanisms of a putative interaction between a cereal allelochemical, the cyclic hydroxamic acid 2,4‐dihydroxy‐7‐metoxy‐2H‐1,4‐benzoxazin‐3(4H)‐one (DIMBOA), and the tripeptide glutathione (GSH) inside the active site of a theta‐class glutathione S‐transferase. Based on a preliminary study of transition states from DIMBOA reactions with methanethiolate as a simple model of GSH, we investigated the roles of catalytic residues of the enzyme during nucleophilic additions of GSH to the carbonyl groups of DIMBOA and of its phenol/aldehyde isomer inside the active site model. Our results suggest that a tyrosine residue, Tyr113, makes the most important contributions for the catalytic mechanism. In the modeled reaction steps, Tyr113 behaves as a double hydrogen bond donor catalyst for nucleophilic additions of GSH to substrates: It initially helps stabilize the strongly nucleophilic reduced GSH with a hydrogen bond intermediated by a water molecule; during substrate approach, small conformational changes enable the residue to make a direct hydrogen bond to the substrate group that develop negative charge after addition of reduced GSH. © 2002 Wiley Periodicals, Inc.; Int J Quantum Chem, 2002
E ⊗ ϵ Jahn–Teller anharmonic coupling for an octahedral system
Authors: Avram N. M. , Drăgănescu Gh. E. , Kibler M. R. 
Published: August 2002

AbstractThe coupling between doubly degenerate electronic states and doubly degenerate vibrations is analyzed for an octahedral system on the basis of the introduction of an anharmonic Morse potential for the vibronic part. The vibrations are described by anharmonic coherent states and their linear coupling with the electronic states is considered. The matrix elements of the vibronic interaction are built and the energy levels corresponding to the interaction Hamiltonian derived. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2002
A Lie group method for molecular rovibrational spectra via the broken symmetry of U(r)(2)⊗U(υ)(4)
Authors: Meng Qingtian , Yi Xizhang , Guan Daren , Ding Shiliang 
Published: August 2002

AbstractA special group chain that is appropriate for describing the rovibrational spectra of linear triatomic molecules with respect to both the vibration and the rotation of molecules as harmonic oscillators is given, and the corresponding Hamiltonian is constructed. The eigenvalue expression of the Hamiltonian is similar to the formula commonly used to calculate the rovibrational spectra of linear triatomic molecules. This method eliminates the physical uncertainty brought about by a variety of group chains. The relationships between parameters in the present expression and those in the commonly used expressions are given. © 2001 John Wiley & Sons, Inc. Int J Quant Chem 83: 53–59, 2001
Electronic and magnetic properties of (tetrakis(2‐pyridylmethyl)‐ ethylenediamine)iron(II) perchlorate. A comparison of different computational methods
Authors: Chen Guangju , Liu Ruozhuang , Silaghi‐Dumitrescu I. , Espinosa‐Perez G. , Zentella‐Dehesa A. , Lara‐Ochoa F. 
Published: August 2002

AbstractBased on the X‐ray diffraction data, electronic and magnetic properties of the (tetrakis(2‐pyridylmethyl)ethylenediamine)iron(II) perchlorate complex have been studied using three different unrestricted computational methods. The changes of energy versus temperature obtained by different computational methods are compared. The extent of spin contaminant and its influence on the energy, the spin, the charge populations, and the characteristics of molecular orbitals are analyzed in detail. Comparison of the computational results and spin‐state transition phenomena of this complex demonstrates that the B3LYP method is the most satisfactory, leading to an excellent correlation with experimental data. © 2001 John Wiley & Sons, Inc. Int J Quant Chem 83: 60–69, 2001
Rules on pair electron correlation in MOH (M=H, Li, Na)
Authors: Zhuo Shuping , Wei Jichong , Shen Changsheng , Ju Guanzhi 
Published: August 2002

AbstractIn this article, the transferable property of pair correlation energies of OH components is discussed for a series of OH containing compounds MOH (M=H, Li, Na). In this series of compounds, from OH free radicals through HOH, LiOH, NaOH to OH−, both the intra‐ and interpair correlation energies and intra‐ and intershell correlation energies of the inner orbital electrons change little. The 1s\documentclass{article}\pagestyle{empty}\begin{document}$_{\mathrm{O}}^{2}$\end{document} is very much alike in all the above OH containing systems and such a pair correlation is transferable. But the interpair correlation and intrashell correlation energies of the valence electrons are large and change a lot in all systems. In MOH molecules, the OH correlation energy contribution increases with the increase of the ionic bond strength of the compound and this contribution is always between the correlation energy values of OH free radicals and OH− atomic groups. For strong ionic compounds, we present a very simple method to estimate the correlation energy by adding the correlation energies of its component ions within the chemical accuracy (2 kcal/mol). © 2001 John Wiley & Sons, Inc. Int J Quant Chem 83: 311–317, 2001
A theory of shift operators with applications to nonharmonic systems
Authors: Burrows B. L. , Cohen M. , Feldmann T. 
Published: August 2002

AbstractWe present a theory of shift operators (i.e., operators which shift given solutions into other solutions), including their relationship with deformed algebras and describe a general constructive method which enables us to calculate such operators for a wide class of problems. These include the classical linear differential equations of the hypergeometric and confluent hypergeometric functions, a number of soluble nonrelativistic Schrödinger equations (including one with a non‐Hermitian Hamiltonian), and a simple master equation. In general, the resulting shift‐up and shift‐down operators are level dependent but allow for the sequential generation of all required solutions. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem, 2001
Inner‐sphere reorganization for redox pairs M(NH3)62+/3+ (M=Mn, Fe, and Co): Models and calculations
Authors: Zhang Dongju , Liu Yongjun , Hu Haiquan , Liu Chengbu 
Published: August 2002

AbstractThe inner‐shell reorganization and activation models of the electron‐transfer reactions of transition‐metal hexammine complexes are presented. The inner‐shell reorganization and activation energies of several hexammine redox pairs M(NH3)62+/3+ (M=Mn, Fe, and Co) in self‐exchange reactions are studied by different formalisms. The extent of the anharmonicities in the vibration between the metal–ion and the ligands in the reorganization process of these complexes is determined. The inner‐shell barriers of these redox pairs are dependent on reorganization model used. The contribution of the individual reactants to the inner‐shell barrier is sensitive to the model used. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem, 2001
A study of the molecular structure and spectroscopic properties of polycyclic polyaza‐compounds with diamond‐lattice conformations
Authors: Galasso V. , Benedetti F. , Jones D. , Modelli A. 
Published: August 2002

AbstractThe equilibrium structures of a selection of polycyclic polyaza‐compounds, characterized by diamond‐lattice arrangements and conformational flexibility, were investigated with the density functional method B3LYP/6‐31G(d,p). The 10‐ or 12‐membered central ring in two tricyclic tetraaza‐compounds, formally derived from tricyclo‐hexadecane and tricyclo‐octadecane, respectively, prefers a “square” geometry. The 16‐ or 24‐membered central ring in nonacyclic octaaza‐compounds, related to pentacyclo‐octacosane, and in nonacyclic dodecaaza‐ and hexadecaaza‐compounds, both related to nonacyclo‐tetratetracontane, can instead adopt two or three alternative conformations with “square” or “rectangular” geometry. The theoretical structural models are consistent with evidence from NMR and X‐ray spectroscopy. In addition, they provide a satisfactory account of the 13C NMR chemical shifts, which were predicted with a continuous set of gauge transformation calculations performed with the B3LYP/6‐311+G(2d,p) formalism. The electronic structure was also studied by means of ab initio outer valence Green function calculations, which give a consistent, overall description of the different manifolds of photoionizations, associated with the nitrogen lone pair orbitals. Electron transmission spectroscopy was employed to detect the low‐lying temporary anion states of some representative compounds. © 2001 John Wiley & Sons, Inc. Int J Quant Chem, 2001
Selective catalytic reduction of nitric oxide with ammonia: A theoretical ab initio study
Authors: Zhanpeisov Nurbosyn U. , Higashimoto Shinya , Anpo Masakazu 
Published: August 2002

AbstractAb initio quantum chemical studies at the HF/Lanl2dz level were carried out to investigate the interaction of ammonia, NO, and a mixture of the two with vanadia/titania. It was found that the replacement of Ti6c by V6c is the only feasible way to form highly dispersed vanadia over the titania. The VO species thus formed will be in octahedral symmetry with the axial distortions, and no tetrahedrally coordinated V species can be formed. Ammonia fully covers the catalyst surface either through the associative interaction with the Lewis acid site of Ti5c or the dissociative adsorption channels. The dissociation of ammonia on the O site bridging the Ti6c and V6c octahedra and on the VO group can proceed with the highest gain in energy. The formation of an adsorbed ammonium ion was found to be an energetically highly unfavorable process. The VO group is no longer expected to play a major role in the stabilization of the surface ammonium ion. NO can be activated on the Ti5c site of the catalyst containing predissociated ammonia on the bridging O site and VO group. It can be expected that the SCR reaction products are formed through the reactions of both adsorbed NO and NH2 or the desorbed NH2 group with NO in the gas phase. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem, 2001
Electron ionisation induced fragmentation of fused norbornene analogues containing SiMe2 or GeMe2 and oxygen bridges. Migration of SiMe2 and GeMe2 groups
Authors: Eckert‐Maksić Mirjana , Kazazić Sas̆a , Kazazić Snjez̆ana , Kirin Srećko I. , Klasinc Leo , Srzić Dunja , Z̆igon Dus̆an 
Published: August 2002

AbstractThe main electron ionisation induced fragmentation processes of fused norbornene analogues containing SiMe2 or GeMe2 and oxygen bridges, as well as their dependence on substitution, were investigated using mass (MS) and tandem mass (MS/MS) spectrometric analysis. Formation of the rearrangement ions of m/z 176 in the mass spectra of fused norbornene analogues containing SiMe2 and m/z 222 in the mass spectrum of norbornene analogues containing GeMe2 provides firm evidence for the migration of a SiMe2 and GeMe2 bridge, respectively. Copyright © 2001 John Wiley & Sons, Ltd.
Tandem mass spectrometric accurate mass performance of time‐of‐flight and Fourier transform ion cyclotron resonance mass spectrometry: a case study with pyridine derivatives
Authors: Hau Jörg , Stadler Richard , Jenny Titus A. , Fay Laurent B. 
Published: August 2002

AbstractThe interpretation of mass spectra is a key process during compound identification, and the combination of tandem mass spectrometry (MS/MS) with high‐accuracy mass measurements may deliver crucial information on the identity of a compound. Obtaining accurate mass data of fragment ions in MS/MS reveals the particular problem of mass calibration when a lockmass, which is frequently used to obtain accurate masses in MS, is absent. An alternative technique is to recalibrate the MS/MS spectrum using a reference MS/MS spectrum acquired under the same conditions. We have tested and validated this approach using a hybrid quadrupole/orthogonal acceleration reflectron‐type time‐of‐flight (TOF) mass spectrometer. The results were compared with those obtained under similar conditions on a Fourier transform ion cyclotron resonance (FT‐ICR) instrument. We found that the mass accuracy observed with such an ‘external’ recalibration on the TOF instrument in MS/MS is identical to what can be obtained on a similar instrument operating in one‐dimensional MS mode using the lockmass technique. However, mass accuracy in both cases is one order of magnitude inferior to that obtained using FTMS, and also inferior to that observed using sector field MS when operated at comparable resolution. Nevertheless, for small (<200 Da) molecules, this mass accuracy was still sufficient to have the ‘true’ elemental composition identified as the first hit in about 70% of all cases. It was possible to elucidate the fragmentation mechanism of eight azaheterocycles containing a pyridine moiety, where the accurate mass data from the TOF instrument allowed distinction between two alternative fragmentation pathways. Copyright © 2001 John Wiley & Sons, Ltd.
On‐target endoglycosidase digestion matrix‐assisted laser desorption/ionization mass spectrometry of glycopeptides
Authors: Colangelo Jennifer , Orlando Ron 
Published: August 2002

AbstractThe digestion of glycopeptides with endoglycosidases can be used in the process of their structural characterization, and matrix‐assisted laser desorption/ionization‐mass spectrometry (MALDI‐MS) is often used to analyze the products of these digestions. In the currently accepted protocol for the endoglycosidase digestion of glycopeptides on the MALDI target, the target must be incubated at 37 °C, and an hour or more is needed for digestion. We have modified the procedure so that the process can be performed at room temperature in 5 to 15 min, and digestions are performed in the presence of a MALDI matrix. The endoglycosidases used for digestion were endoglycosidase H and peptide‐N‐glycosidase F. Glycopeptides from asialofetuin and endopolygalacturonase (EPG) II were used as standards because their glycan structures have been previously characterized. Glycopeptides with unknown glycan structures were also digested, including glycopeptides from pectate lyase, EPG I, and pectin methylesterase from Aspergillus niger. Copyright © 2001 John Wiley & Sons, Ltd.
Comparative analysis of glycosylinositol phosphorylceramides from fungi by electrospray tandem mass spectrometry with low‐energy collision‐induced dissociation of Li+ adduct ions
Authors: Levery Steven B. , Toledo Marcos S. , Straus Anita H. , Takahashi Helio K. 
Published: August 2002

AbstractGlycosylinositol phosphorylceramides (GIPCs) are a class of acidic glycosphingolipids (GSLs) expressed by fungi, plants, and certain parasitic organisms, but not found in cells or tissues of mammals or other higher animals. Recent characterizations of fungal GIPCs point to an emerging diversity which could rival that already known for mammalian GSLs, and which can be expected to present a multitude of challenges for the analytical chemist. Previously, the use of Li+ cationization, in conjunction with electrospray ionization mass spectrometry (ESI‐MS) and low‐energy collision‐induced dissociation tandem mass spectrometry (ESI‐MS/CID‐MS), was found to be particularly effective for detailed structural analysis of monohexosylceramides (cerebrosides) from a variety of sources, including fungi, especially minor components present in mixtures at extremely low abundance. In applying Li+ cationization to characterization of GIPCs, a substantial increase in both sensitivity and fragmentation was observed on collision‐induced dissociation of [M + Li]+ versus [M + Na]+ for the same components analyzed under similar conditions, similar to results obtained previously with cerebrosides. Molecular adduct fragmentation patterns were found to be systematic and characteristic for both the glycosylinositol and ceramide moieties with or without phosphate. Interestingly, significant differences were observed in fragmentation patterns when comparing GIPCs having Manα1 → 2 versus Manα1 → 6Ins core linkages. In addition, it was useful to perform tandem product ion scans on primary fragments generated in the orifice region, equivalent to ESI‐(CID‐MS)2 mode. Finally, precursor ion scanning from appropriate glycosylinositol phosphate product ions yielded clean molecular ion profiles in the presence of obscuring impurity peaks. The methods were applied to detailed characterization of GIPC fractions of increasing structural complexity from a variety of fungi, including a non‐pathogenic Basidiomycete (mushroom), Agaricus blazei, and pathogenic Euascomycete species such as Aspergillus fumigatus, Histoplasma capsulatum, and Sporothrix schenckii. The analysis confirmed a remarkable diversity of GIPC structures synthesized by the dimorphic S. schenckii, as well as differential expression of both glycosylinositol and ceramide structures in the mycelium and yeast forms of this mycopathogen. Mass spectrometry also established that the ceramides of some A. fumigatus GIPC fractions contain very little 2‐hydroxylation of the long‐chain fatty‐N‐acyl moiety, a feature that is not generally observed with fungal GIPCs. Copyright © 2001 John Wiley & Sons, Ltd.
Characterization of low molecular weight hydrocarbon oligomers by laser desorption/ionization time‐of‐flight mass spectrometry using a solvent‐free sample preparation method
Authors: Pruns Julia K. , Vietzke Jens‐Peter , Strassner Manfred , Rapp Claudius , Hintze Ulrich , König Wilfried. A. 
Published: August 2002

AbstractA new solvent‐free sample preparation method using silver trifluoroacetate (AgTFA) was developed for the analysis of low molecular weight paraffins and microcrystalline waxes by laser desorption/ionization time‐of‐flight mass spectrometry (LDI‐TOFMS). Experiments show that spectral quality can be enhanced by dispersing AgTFA directly in liquid paraffins without the use of additional solvents. This preparation mixture is applied directly to the MALDI probe. Solid waxes could be examined by melting prior to analysis. The method also provides sufficiently reproducible spectra that peak area ratios between mono‐ and bicyclic alkane peaks indicated variations in the cycloalkane content of paraffin samples. Dehydrogenation of hydrocarbons observed during the desorption/ionization process was studied by analysis of alkane standards. Copyright © 2002 John Wiley & Sons, Ltd.
Getting There from Here: New Environmental Insurance Policies Can Make Deals Work
Authors: Smith Diane R. 
Published: August 2002

AbstractThis article illustrates the way environmental insurance policies can be used, and discusses some of the
major considerations that must or should be taken into account when making a decision both as to coverage and as
to the structure of a transaction. Diane Smith has been practicing environmental law for over 25 years. In this
article, she discusses using the new environmental insurance policies to facilitate deals. The issues raised
have come up in one or more recent transactions that have utilized the new policy forms to make otherwise
difficult or impossible transactions work. © 2001 John Wiley & Sons
A Practical Guide to Estimating Cleanup Costs
Authors: Goldstein Mike L. , Ritterling Jon M. 
Published: August 2002

AbstractCost estimates are frequently developed to evaluate hazardous‐waste‐site cleanup options in
support of a site investigation, remedy selection decision, or assessment of environmental liabilities. The
accuracy of the cost estimate depends largely on the quality of the information available at the time it is
prepared. This article presents a practical guide to developing a cleanup cost estimate. It includes information
on how to document assumptions, use the latest technical resources, and perform basic adjustments to account for
uncertainty and the time value of money. The content is based upon a recent guidance document issued by the U.S.
Environmental Protection Agency and U.S. Army Corps of Engineers entitled A Guide to Developing and
Documenting Cost Estimates during the Feasibility Study (USEPA, 2000). © 2001 John Wiley
& Sons, Inc.
A note on a theorem of Rantzer
Authors: Dzhafarov V. , Koçak Ş. , Azcan H. 
Published: August 2002

AbstractIn this note we fill the missing cases of a theorem of Rantzer on the relationship between n‐convex directions and the growth condition. We mainly show that if a second or a third order polynomial is a 3‐convex direction, then it satisfies the growth condition. Copyright © 2002 John Wiley & Sons, Ltd.