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European

Commission

DG RESEARCH

Improving Human Potential

in Fifth Framework Programme (1999 - 2002) RReesseeaarrcchh TTrraaiinniinngg NNeettwwoorrkkss

Project Summaries

Second Call

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Research Training Networks Booklet

This booklet provides a brief description of each Research Training Network successfully evaluated following the second call for proposals in the Fifth Framework Programme. These projects started in 2002 and most will end in 2006. The descriptions are arranged on a discipline-by-discipline basis in the following order:

CHE Chemistry pages 3 to 60

ENG Engineering Sciences pages 61 to 87 ENV Geo- and Environmental Sciences pages 88 to 114 ESH Economic, Social and Human Sciences pages 115 to 146 LIF Life Sciences pages 147 to 217 MAT Mathematics and Information Sciences pages 218 to 258

PHY Physics pages 259 to 336

For each network, the Contract Number, Title, Acronym and Duration are given, along with contact details for the networks' scientific co-ordinator, their Webpage address (if available), a brief summary of its research and training content and a list of the other network participants. This document is also available at http://www.cordis.lu/improving/networks/publication.htm 6 th

November 2002

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Chemistry

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Contract Number : HPRN-CT-2002-00168

Title : Exploiting Mechanical Motion of Molecular

Architectures

Acronym : EMMMA

Discipline : CHE

Duration : 48

Scientific Network Co-ordinator : David LEIGH

Department of Chemistry

University of Edinburgh

Edinburgh, United Kingdom

Tel : 442476522754

Fax : 442476524112

e-mail : David.Leigh@Warwick.ac.uk

Networks' website:

Research Objectives and Content :

Many phenomena of biological interest originate directly from mechanical motions at the molecular level. Celebrated examples include the trans-cis isomerisation of double bonds that trigger the visual signal and the rotaly motion of the enzyme F_1-ATPase, one of the cornerstones of photosynthesis. This extraordinary dependence on molecular level motion in key natural process is inspiring scientists to try and bridge the gap between synthetic chemistry, which by and large relies upon electronic and chemical effects and does not exploit molecular motions, and the macroscopic world, where our everyday machines rely upon the synchronized motions of their components to perform their designated tasks. Accordingly, there is great current interest in trying to make molecular analogues of some of the fundamental components of machinery from the macroscopic world (cogs, wheels, shuttles, pistons etc). The idea is that such structures could form the basis of synthetic devices or materials that, like biological systems, could function through molecular level mechanical motion Here we propose a Network which aims to go from developing a simple understanding of how molecular level interlocked components move mechanically with respect to each other, right through gaining control over such motions using external stimuli (electric fields, electrons, photons etc), to the preparation of synthetic materials which change the macroscopic properties in response to a specific signal. The principle scientific aim of the EMMMA (Exploiting Mechanical Motion of Molecular Architectures) Network is, as the acronym suggests, actually use the stimuli-generated mechanical motions to produce macroscopic property changes at surface or within bulk polymers. Such systems would be at the forefront of what has been achieved thus far with mechanically interlocked molecular architectures and have potential commercial applications in a range of advanced switchable materials, e. g. for coatings applications.

Training Content :

The young researchers will be trained to the highest level in the disciplines of the host laboratory (e.g. organic synthesis, molecular modeling, polymer synthesis, surface science and molecular spectroscopy) In addition the Young Researchers will (i) spend 2-6 week spells in laboratories of a different discipline, (ii) all will have the opportunity to attend courses in transferable skills, including presentation skills and project management held at The University of Edinburgh and the University of Bologna, (iii) give lectures on visits to industrial companies with their PI' s. As part of their training, they will present talks on their work at network meetings at eight monthly intervals.

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Other Network Participants:

Neville RICHARDSON; the University Court of the University of St Andrews, United

Kingdom

François KAJZAR; Département d'Elaboration et de Contrôle des Structures Laboratoire de Composants Organiques, Commissariat à L'Energie Atomique, France

Ton LOONTJENS; DSM NV, The Netherlands

Maurizio PRATO; Dipartimento di Scienze Farmaceutiche, University of Trieste, Italy Wybren Jan BUMA; Institute of Molecular Chemistry, Universiteit Van Amsterdam, The

Netherlands

Francesco ZERBETTO; Dipartimento di Chimica "G CIAMICIAN", Università Degli Study

Di Bologna, Italy

Fabio BISCARINI; Istituto Di Spectroscopia Molecolare, Consiglio Nazionale Delle

Ricerche, Italy

Petra RUDOLF, Laboratoire Interdépartemental de Spectroscopie Electronique (LISE), Facultés Universitaires Notre-Dame De La Paix Asbl, Belgium

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Contract Number : HPRN-CT-2002-00169

Title : Functional Liquid Crystal Elastomers

Acronym : FULCE

Discipline : CHE

Duration : 48

Scientific Network Co-ordinator : Heino FINKELMANN

Institut für Makromoleculare Chemie

Albert-Ludwigs-Universitaet Freiburg

Freiburg, Germany

Tel : 497612036274

Fax : 497612036306

e-mail : finkelma@uni-freiburg.de Networks' website: http://www-ipcms.u-strasbg.fr/RTNfulce/index.html

Research Objectives and Content :

The research program for this network is concerned with the synthesis and the study of some specific properties of liquid-crystalline elastomers. Functionality in the proposed elastomers is directed towards mechanical effects and the realisation of efficient actuators based on main- chain, liquid-crystalline elastomers. Temperature-induced changes can be a crude and slow trigger (slow thermal diffusion) and so we seek to include particular functional groups that will respond to different stimuli and on a shorter time-scale. The scientific originality of this project relies on the incorporation of metallic rigid and photosensitive anisotropic segments within the elastomeric matrix. It relies also on the induction of the oriented mesophase-to- isotropic transformation upon the application of external fields (electric, electrochemical, pH, ions, hv) and the concomitant modification of the macroscopic dimensions of the film. It would, therefore, represent a possible approach for the realisation of actuators with a fast response to such stimuli, reflected by the film deformations without temperature gradient. The focus on liquid-crystalline materials which have particular attributes in terms of mesophase behaviour and properties allows for the investigation of a wide range of design features. Particular attention has been paid to the feasibility of the proposed tasks and on the joint research efforts of separate disciplines towards the same goal. The project is thus centred on the synthesis of novel elastomeric structures, the study of the mesomorphic behaviour in relation to the structural parameters, the experimental and theoretical study of the dynamics of the systems, and the analysis of the macroscopic properties upon the effects of external fields. In developing the necessary research expertise, theory, synthesis and property measurements will be brought together.

Training Content :

The young pre- and post-doctoral researchers will obtain specialist training in the group laboratories and by Network-wide workshops focussed on programme objectives. The appointed young researchers will be based in one of the participant laboratories. However, a substantial part of their training will include stages at other participant groups to use the available advanced techniques. Therefore, cross-disciplinary training will be achieved. The training of young researchers in the frame of the present project will produce scientists with a broadened perspective of techniques in molecular and material design and characterisation. The industrial relevance of functional liquid-crystalline elastomers as new materials will be addressed and placements of researchers at the companies which support this research training programme will be sought. Ultimately this Network which is considered as laboratory without

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wall will produce researchers having high level of specialist trainings, and a critical awareness of related scientific disciplines.

Other Network Participants:

Daniel GUILLON; Institut de Physique et Chimie des Matériaux de Strasbourg, Université

Louis Pasteur, France

Dolores VELASCO; Departament de Quimica Organica, Universitat De Barcelona, Spain Claudio ZANNONI; Dipartimento di Chimica Fisica ed Inorganica - Università degli Studi di Bologna, Consorzio Interuniversitario Nazionale Per La Scienza E La Tecnologia Dei

Materiali, Italy

Duncan BRUCE; School of Chemistry, University Of Exeter, United Kingdom Slobodan ZUMER; Department of Condensed Matter Physics, Jozef Stefan Institute ,

Slovenia

Helmut WURMUS; Fakultaet für Maschinenbau, Institut für Mikrosystemtechnik, Mechatronik and Mechanik, Technische Universitaet Ilmenau, Germany

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Contract Number : HPRN-CT-2002-00170

Title : Predicting catalysis : Understanding ammonia production from first principles.

Acronym : PREDICTING CATALYSIS

Discipline : CHE

Duration : 48

Scientific Network Co-ordinator : Geert-Jan KROES

Leiden Institute of Chemistry Gorlaeus Laboratories

Universiteit Leiden

Leiden, The Netherlands

Tel : 31715274396

Fax : 31715274488

e-mail : g.j.kroes@chem.leidenuniv.nl Networks' website: http://rulgla.leidenuniv.nl/network_page.html

Research Objectives and Content :

The central goal of the network is to show that theoretical methods are now powerful enough to accurately predict the performance of an industrially relevant, supported catalyst for ammonia production. This will be done in a bottom-up approach in which rates of elementary reactions are first computed. These rates are then fed into a model to simulate the overall reaction on a mesoscopic scale. In achieving our central goal, we will establish that theory can now be used with confidence to explore the usefulness of catalysts for the production of ammonia and other chemicals. This is of tremendous importance: more than 90% of the chemical manufacturing processes employed worldwide use heterogeneous catalysts in one form or another, and the experimental exploration of their usefulness is expensive. The second goal of the network is to explore alternative, bio-inspired routes for ammonia production. In nitrogen fixation, ammonia is produced at ambient conditions. The industrial process requires high temperatures and pressures. We will investigate under what conditions ammonia production can be achieved through the mechanism (associative hydrogenation) operative in nature. The third goal is to study elementary gas phase reactions involving nitrogen and hydrogen that are analogous to the steps of heterogeneously catalysed ammonia production. The results of this research are important to the decomposition of the rocket fuel hydrazine, and to a better understanding of the ways in which catalysts promote ammonia production. The theoretical simulation of the performance of a supported catalyst requires input from three complementary areas of expertise: ab initio quantum chemistry and fitting of potential energy surfaces, quantum dynamics, and mesoscopic modeling. The RTN-programme of the EC provides unique opportunities for achieving this goal: it is the only programme that is large enough to compose a team of scientists who possess the necessary range of skills and expertise.

Training Content :

Another central goal of the network is to train young scientists, through involvement in exciting, top quality research projects. Eight post-docs will be trained for two periods of

14months (224 person-months in total). In each 14-months project, the post-docs will receive

in-depth training in the state-of the-art method used for their own research (in quantum chemistry, quantum dynamics, or kinetic modeling). Through network meetings and one- month visits to other groups, the post-docs will obtain an overview of the other methods used in the network. The network will organize four meetings, including an introductory tutorial

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school. At the school, staff will present courses in quantum chemistry, quantum dynamics, and kinetic modeling, and the industrial partner will present a course on catalysis in an industrial context. The post-docs will also receive training in the communication, management, and other social skills that are needed in an international collaboration.

Other Network Participants:

Evert Jan BAERENDS; Faculty of Sciences, Department of Theoretical Chemistry, Vrije

Universiteit, The Netherlands

David CLARY; Department of Chemistry University College London, University College

London, United Kingdom

Claus J. H. JACOBSEN; Catalyst Characterization, Haldor Topsoee A/S Research &

Development Division, Haldor Topsoee A/S, Denmark

Hannes JONSSON; University Of Iceland, Science Institute, Iceland Uwe MANTHE; Theoretische Chemie, Technische Universitaet Muenchen, Germany Jens NOERSKOV; Camp. Department of Physics, Technical University Of Denmark,

Denmark

Antonio VARANDAS; Departamento de Quimica, Faculdade De Ciências E Tecnologia Da

Universidade De Coimbra, Portugal

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Contract Number : HPRN-CT-2002-00171

Title : Fullerene Advanced Materials for Optoelectronic

Utilisations

Acronym : FAMOUS

Discipline : CHE

Duration : 48

Scientific Network Co-ordinator : Jean-François NIERENGARTEN Institut de Physique et Chimie des Matériaux de

Strasbourg / Groupe des Matériaux Organiques

Université Louis Pasteur

Strasbourg, France

Tel : 33388107163

Fax : 33388107246

e-mail : niereng@ipcms.u-strasbg.fr

Networks' website:

Research Objectives and Content :

The research program of this Network is concerned with the establishment of rational molecular design principles for functional fullerene derivatives exhibiting new properties that can be exploited for practical applications. The development of methodologies to produce new fullerene derivatives and the understanding of the structure-property relationships in these new materials are at the center of this research, as compounds have first to be made and studied, and then modified to control their properties towards the applications. One other important aspect relies on the organisational control from the molecular to the macroscopic level. Systematic studies on the influence of the molecular structure on the nanoscopic organisation of the fullerene derivatives will have a major impact for their incorporation into devices for practical applications or for testing their potential as new electronic components.

The particular objectives of this Network are:

- Synthesis of new fullerene derivatives - Understanding the structure/activity relationships to achieve desirable physical properties in fullerene-based materials - Understanding the influence of the molecular structure on the nanoscopic organization - Development of design principles to optimize fullerene based materials for optoelectronic applications - Exploration of new fullerene based molecules as new electronic components

Training Content :

The young pre- and post -doctoral researchers will obtain specialist training in the group laboratories and by Network - wide workshops. The appointed young researchers will be based in one of the participant laboratories. However, a substantial part of their training will include stages at other participant groups to use advanced techniques in another Network- associated laboratory. Therefore, the training of young researchers in the frame of the present project will produce scientists with a broadened perspective of techniques in molecular and material design and characterisation. The industrial relevance of functional fullerene derivatives and new materials will be addressed and enhanced by placements of researchers at the companies which support this research training programme. Ultimately they will have the skills, knowledge, and confidence to use the approach developed during their training activity in the broad area of materials science, being ready and appealing for the job market.

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Other Network Participants:

Patrick FOWLER; School of Chemistry, University Of Exeter, United Kingdom Ewa GORECKA; Department of Chemistry Laboratory of Dielectrics and Magnetics,

Warsaw University, Poland

Robert DESCHENAUX; Institut de Chimie, Université De Neuchâtel, Switzerland Fernando LANGA; Facultad de Ciencias del Medio Ambiente, Universidade De Castilla-La

Mancha, Spain

Nicola ARMAROLI; Istituto Di Fotochimica E Radiazioni D'alta Energia, Consiglio

Nazionale Delle Ricerche, Italy

Andreas HIRSCH; Institut für Organische Chemie, Friedrich-Alexander-Universitaet

Erlangen-Nuernberg, Germany

Georges HADZIIOANNOU; Université Louis Pasteur, France

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Contract Number : HPRN-CT-2001-00172

Title : Design, Analysis and Computation for Catalytic

Organic Reactions

Acronym : DACCORD

Discipline : CHE

Duration : 48

Scientific Network Co-ordinator : John Michael BROWN

Dyson Perrins Laboratory, Department of Chemistry

University Of Oxford

Oxford,

United Kingdom

Tel : 00441865275642

Fax : 00441865275674

e-mail: john.brown@chem.ox.ac.uk Networks' website: http//www.chem.ox.ac.uk/dp/daccord/

Research Objectives and Content :

The purpose of the Network is to develop and extend the chemistry of homogeneous catalysis, using mechanism and computational chemistry to reinforce synthesis in an interactive manner. Asymmetric catalysis will form a very significant part. There will be three sets of activities involved, namely catalyst design, catalyst evaluation and mechanism and theory . As far as possible all the appointees in the Network will have a broad engagement, certainly with more than one of them. The basis of the methodology is to combine catalyst synthesis and catalyst evaluation with mechanistic and theoretical studies that can directly influence the synthetic activities. This iterative process will permit a more rational approach to catalyst design. Most important among the resources available to the Network are well-found synthetic laboratories with a range of resources ranging from synthetic organometallic to synthetic organic chemistry; high quality spectroscopic facilities especially relating to NMR and MS, area diffraction X-ray crystallography, computational resources for ligands, complexes and catalytic intermediates as well as analytical and preparative chromatography. . The intention is to provide an efficient feedback loop that links the mechanistic and theoretical studies to catalyst synthesis. As an example consider the catalysis of an asymmetric Friedel-Crafts reaction studied in one Network laboratory by a novel PN ligand- Pd^+ complex synthesised in another. Critical questions relating to the activation of the electrophile, and a combination of X -ray studies in a further Network laboratory with NMR in the presence and absence of the reacting arene, obtained by a different Network partner, indicate a possible mechanistic pathway. The potential energy surface for this pathway is derived by computational chemistry modelled in a different group and to test the proposal and the origin of enantioselection. The results are then directly relayed back to the synthetic workers engaged in catalyst preparation with an imperative to enhance the efficiency .

Training Content :

The Network will provide training in an area important both to industry and academia. The pharmaceutical and fine chemicals industries will be recruiting vigorously over the next few years as the effects of the Human Genome project impinge on drug development. Young chemists with a training in catalysis along the lines indicated in the proposal will be highly employable. In the Discovery sector catalytic methods are increasing in importance. Process departments may use catalytic methods as a first option in future, because of the favourable considerations of atom economy and waste management. These will play an increasingly important role as environmental considerations come to the fore in the European Chemical

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and Pharmaceutical industries. Hence the scientists trained through this RTN collaboration will be very attractive candidates for employment, and will also have an excellent basis for an academic career. They will have had contact with some of the leading aspects of contemporary catalysis, in well-found laboratories. The projects will have given them a range of skills alongside synthesis, and experience in different research environments.

Other Network Participants:

Guenter HELMCHEN; Organisch-Chemisches Institut, Ruprecht-Karls-Universitaet

Heidelberg, Germany

Karl Anker JOERGENSEN; Department of Chemistry, University Of Aarhus, Denmark Jose M. LASSALETTA; Instituto de Investigaciones Quimicas, Consejo Superior De

Investigaciones Cientificas, Spain

François MATHEY; DCPH Ecole Polytechnique, Ecole Polytechnique, France ALFREDO RICCI; Department of Organic Chemistry, University of Bologna, Italy

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Contract Number : HPRN-CT-2002-00173

Title : New Carbohydrate-Derived Scaffolds for the

Generation of Bioactive

Acronym : GLYCIDIC SCAFFOLDS

Discipline : CHE

Duration : 48

Scientific Network Co-ordinator : Anna BERNARDI

Dipartamento di Chimica Organica e Industriale

Universita' Di Milano

Milano

Italy

Tel : 39022367593

Fax : 39022663079

e-mail : anna.bernardi@unimi.it

Networks' website:

Research Objectives and Content :

Organic bioactive compounds are often built by a rigid core covalently linked to different functional groups which, in turn, are involved in non-covalent interactions with a biological receptor. The core is generally a conformationally rigid molecule, capable orienting the binding domain in the defined spatial arrangement that allows optimal receptor recognition. The high diversity content in carbohydrates, in terms of polyfunctionality and chirality, and their conformational stability make these compounds ideal to generate scaffolds for the synthesis of libraries of bioactive compounds. This project intends to connect 5 academic research groups, a pharmaceutical company and a software company, in an effort to develop new, conformationally rigid scaffolds and use them for the production of libraries of bioactive compounds. The project evolves from an existing COST working group (D13/012/00), which is currently developing an application of the above ideas to the discovery and optimisation of cholera toxin ligands. Different classes of conformationally constrained, original, carbohydrate-derived scaffolds (glycidic scaffolds ) will be synthesised in collaboration and complementarity by teams 2, 3, 6 and 7, using original approaches. Technologies that make glycochemistry more simple, efficient and selective, or that allow to automate the synthetic processes will be studied in complementarity by the network participants. Molecular modelling and virtual screening techniques (teams 1 and 4 ) will be employed in order to use the glycidic scaffolds for the design of libraries focussed against selected biological targets. To this end, commercially available, representative protein receptors (one protease, one sugar-binding enzyme, one lectin, etc. ) with known three-dimensional structures will be selected from the PDB and used in the virtual screening phase. Finally, high field NMR (team 5) will be used to validate the molecular modelling prediction, and as a tool for library testing.

Training Content :

This project constitutes an unique opportunity to train students in a highly interdisciplinary context, which reproduces the methods and general organisation of drug-discovery programs in modern pharmaceutical industry. Young researchers will be confronted with different technologies (classical and combinatorial synthetic methods, biotechnological approaches, computational studies, NMR spectroscopy), and with the need of harmonising their approach and results toward a common goal. Both PhD students and post -doctoral researchers will be trained in the project. The training programme includes, inter alia, 1-2 days courses on various aspects of glycochemistry and

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drug discovery, and secondment periods in different Network laboratories for specific training on specialised equipment (SPR-Biacore, high field NMR, computers and combinatorial synthesis equipment). A short training stage at the pharmaceutical industry is also planned.

Other Network Participants:

Pierre SINAY; Chemistry Department, Ecole Normale Supérieure, France George FLEET; Dyson Perrins Laboratory, Department of Chemistry University Of Oxford,

United Kingdom

Joerg WEISER; Scientific Computing, Anterio Consult & Research Gmbh, Germany Jesus JIMENEZ BARBERO; Instituto de Quimica Organica General, Consejo Superior De

Investigaciones Cientificas, Spain

Francesco NICOTRA; Dipartimento di Biotecnologie e Bioscienze, Università Degli Studi Di

Milano-Bicocca, Italy

Carlo BATTISTINI; Discovery Research Oncology, Pharmacia Italia S.p.A., Italy

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Contract Number : HPRN-CT-2002-00174

Title : Catalysis by Gold

Acronym : AURICAT

Discipline : CHE

Duration : 48

Scientific Network Co-ordinator : Graham HUTCHINGS

Department of Chemistry

University Of Wales Cardiff

Cardiff, United Kingdom

Tel : 4402920874805

Fax : 4402920874075

e-mail : hutch@cardiff.ac.uk

Networks' website:

Research Objectives and Content :

This proposal concerns the detailed investigation of gold as a catalyst for a range of commercially important oxidation and hydrogenation reactions. To date, gold & its compounds have been largely ignored as being useful for industrial catalysis. However, recent observations have shown that when prepared in an appropriate way gold catalysts are pre- eminent for certain reactions. It seems likely that many more applications of gold in catalysis remain to be discovered, particularly beyond the now classic case of sub-ambient temperature co oxidation. Given the relatively low cost and much greater abundance of gold than the platinum group metals it is, for example, of great importance to investigate the possible use of gold in place of Pt & Pd for some catalytic processes. For heterogeneous catalyst we intend to (i) improve existing preparation methods and investigate scale up & catalyst shaping; (ii) including an input from density functional theory (DFT) on gold-support interactions, to develop alternative preparation methods such as the use of chemical vapour deposition & investigate alternative supports such as carbon, mesoporous materials, zeolites, complex oxides and monoliths; (iii) study the longer term stability of gold catalysts and carry out reaction modelling & examine heat & mass transfer limitations; (iv) investigate the mechanisms by which gold catalysts act (model surface science studies, TAP reactor measurements, DFT & in situ characterisation); and (v) investigate activity for a range of reactions (e.g. alkene selective oxidation, unsaturated aldehyde selective hydrogenation, and total oxidation of halogenated organic wastes). Novel homogeneous catalysts will be developed, starting from a knowledge of the organometallic and co-ordination chemistry of gold and the input of DFT; some of these will be anchored on/in supports such as zeolites.

Training Content :

The primary training is in the fields of homogeneous & heterogeneous catalysis, catalytic reaction engineering and catalysis by gold. In addition to specific specialist training, several courses will be given on advanced topics in the field: e.g. density functional theory, TAPquotesdbs_dbs10.pdfusesText_16

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