Semi-algebraic methods for symbolic analysis of complex reaction networks

The identification of chemical mechanism that can exhibit oscillatory phenomena in reaction networks are currently of intense interest. In particular, the parametric question of the existence of Hopf bifurcations has gained increasing popularity due to its relation to the oscillatory behavior around the fixed points. However, the detection of oscillations in high-dimensional systems and systems with constraints by the available symbolic methods has proven to be difficult. The development of new efficient methods are therefore required to tackle the complexity caused by the high-dimensionality and non-linearity of these systems. In this thesis, we mainly present efficient algorithmic methods to detect Hopf bifurcation fixed points in (bio)-chemical reaction networks with symbolic rate constants, thereby yielding information about their oscillatory behavior of the networks. The methods use the representations of the systems on convex coordinates that arise from stoichiometric network analysis. One of the methods called HoCoQ reduces the problem of determining the existence of Hopf bifurcation fixed points to a first-order formula over the ordered field of the reals that can then be solved using computational-logic packages. The second method called HoCaT uses ideas from tropical geometry to formulate a more efficient method that is incomplete in theory but worked very well for the attempted high-dimensional models involving more than 20 chemical species. The instability of reaction networks may lead to the oscillatory behaviour. Therefore, we investigate some criterions for their stability using convex coordinates and quantifier elimination techniques. We also study Muldowney's extension of the classical Bendixson-Dulac criterion for excluding periodic orbits to higher dimensions for polynomial vector fields and we discuss the use of simple conservation constraints and the use of parametric constraints for describing simple convex polytopes on which periodic orbits can be excluded by Muldowney's criteria. All developed algorithms have been integrated into a common software framework called PoCaB (platform to explore bio- chemical reaction networks by algebraic methods) allowing for automated computation workflows from the problem descriptions. PoCaB also contains a database for the algebraic entities computed from the models of chemical reaction networks.

Dynamic Injection of Scribble Features into Graphical Diagram Editors

Almost everyone sketches. People use sketches day in and day out in many different and heterogeneous fields, to share their thoughts and clarify ambiguous interpretations, for example. The media used to sketch varies from analog tools like flipcharts to digital tools like smartboards. Whereas analog tools are usually affected by insufficient editing capabilities like cut/copy/paste, digital tools greatly support these scenarios. Digital tools can be grouped into informal and formal tools. Informal tools can be understood as simple drawing environments, whereas formal tools offer sophisticated support to create, optimize and validate diagrams of a certain application domain. Most digital formal tools force users to stick to a concrete syntax and editing workflow, limiting the user’s creativity. For that reason, a lot of people first sketch their ideas using the flexibility of analog or digital informal tools. Subsequently, the sketch is "portrayed" in an appropriate digital formal tool. This work presents Scribble, a highly configurable and extensible sketching framework which allows to dynamically inject sketching features into existing graphical diagram editors, based on Eclipse GEF. This allows to combine the flexibility of informal tools with the power of formal tools without any effort. No additional code is required to augment a GEF editor with sophisticated sketching features. Scribble recognizes drawn elements as well as handwritten text and automatically generates the corresponding domain elements. A local training data library is created dynamically by incrementally learning shapes, drawn by the user. Training data can be shared with others using the WebScribble web application which has been created as part of this work.

First-principles electronic theory of non-collinear magnetic order in transition-metal nanowires

The structural, electronic and magnetic properties of one-dimensional 3d transition-metal (TM) monoatomic chains having linear, zigzag and ladder geometries are investigated in the frame-work of first-principles density-functional theory. The stability of long-range magnetic order along the nanowires is determined by computing the corresponding frozen-magnon dispersion relations as a function of the 'spin-wave' vector q. First, we show that the ground-state magnetic orders of V, Mn and Fe linear chains at the equilibrium interatomic distances are non-collinear (NC) spin-density waves (SDWs) with characteristic equilibrium wave vectors q that depend on the composition and interatomic distance. The electronic and magnetic properties of these novel spin-spiral structures are discussed from a local perspective by analyzing the spin-polarized electronic densities of states, the local magnetic moments and the spin-density distributions for representative values q. Second, we investigate the stability of NC spin arrangements in Fe zigzag chains and ladders. We find that the non-collinear SDWs are remarkably stable in the biatomic chains (square ladder), whereas ferromagnetic order (q =0) dominates in zigzag chains (triangular ladders). The different magnetic structures are interpreted in terms of the corresponding effective exchange interactions J(ij) between the local magnetic moments μ(i) and μ(j) at atoms i and j. The effective couplings are derived by fitting a classical Heisenberg model to the ab initio magnon dispersion relations. In addition they are analyzed in the framework of general magnetic phase diagrams having arbitrary first, second, and third nearest-neighbor (NN) interactions J(ij). The effect of external electric fields (EFs) on the stability of NC magnetic order has been quantified for representative monoatomic free-standing and deposited chains. We find that an external EF, which is applied perpendicular to the chains, favors non-collinear order in V chains, whereas it stabilizes the ferromagnetic (FM) order in Fe chains. Moreover, our calculations reveal a change in the magnetic order of V chains deposited on the Cu(110) surface in the presence of external EFs. In this case the NC spiral order, which was unstable in the absence of EF, becomes the most favorable one when perpendicular fields of the order of 0.1 V/Å are applied. As a final application of the theory we study the magnetic interactions within monoatomic TM chains deposited on graphene sheets. One observes that even weak chain substrate hybridizations can modify the magnetic order. Mn and Fe chains show incommensurable NC spin configurations. Remarkably, V chains show a transition from a spiral magnetic order in the freestanding geometry to FM order when they are deposited on a graphene sheet. Some TM-terminated zigzag graphene-nanoribbons, for example V and Fe terminated nanoribbons, also show NC spin configurations. Finally, the magnetic anisotropy energies (MAEs) of TM chains on graphene are investigated. It is shown that Co and Fe chains exhibit significant MAEs and orbital magnetic moments with in-plane easy magnetization axis. The remarkable changes in the magnetic properties of chains on graphene are correlated to charge transfers from the TMs to NN carbon atoms. Goals and limitations of this study and the resulting perspectives of future investigations are discussed.

Instant Storyboarding

This thesis aims at empowering software customers with a tool to build software tests them selves, based on a gradual refinement of natural language scenarios into executable visual test models. The process is divided in five steps: 1. First, a natural language parser is used to extract a graph of grammatical relations from the textual scenario descriptions. 2. The resulting graph is transformed into an informal story pattern by interpreting structurization rules based on Fujaba Story Diagrams. 3. While the informal story pattern can already be used by humans the diagram still lacks technical details, especially type information. To add them, a recommender based framework uses web sites and other resources to generate formalization rules. 4. As a preparation for the code generation the classes derived for formal story patterns are aligned across all story steps, substituting a class diagram. 5. Finally, a headless version of Fujaba is used to generate an executable JUnit test. The graph transformations used in the browser application are specified in a textual domain specific language and visualized as story pattern. Last but not least, only the heavyweight parsing (step 1) and code generation (step 5) are executed on the server side. All graph transformation steps (2, 3 and 4) are executed in the browser by an interpreter written in JavaScript/GWT. This result paves the way for online collaboration between global teams of software customers, IT business analysts and software developers.

Model-Based Troubleshooting of Digital Systems

This thesis describes a methodology, a representation, and an implemented program for troubleshooting digital circuit boards at roughly the level of expertise one might expect in a human novice. Existing methods for model-based troubleshooting have not scaled up to deal with complex circuits, in part because traditional circuit models do not explicitly represent aspects of the device that troubleshooters would consider important. For complex devices the model of the target device should be constructed with the goal of troubleshooting explicitly in mind. Given that methodology, the principal contributions of the thesis are ways of representing complex circuits to help make troubleshooting feasible. Temporally coarse behavior descriptions are a particularly powerful simplification. Instantiating this idea for the circuit domain produces a vocabulary for describing digital signals. The vocabulary has a level of temporal detail sufficient to make useful predictions abut the response of the circuit while it remains coarse enough to make those predictions computationally tractable. Other contributions are principles for using these representations. Although not embodied in a program, these principles are sufficiently concrete that models can be constructed manually from existing circuit descriptions such as schematics, part specifications, and state diagrams. One such principle is that if there are components with particularly likely failure modes or failure modes in which their behavior is drastically simplified, this knowledge should be incorporated into the model. Further contributions include the solution of technical problems resulting from the use of explicit temporal representations and design descriptions with tangled hierarchies.

Output from the 1998 Product Development Value Stream Workshop: A Framework for Understanding Information Flow in the Product Development Process

The descriptions below and the attached diagrams are outputs of the 1998 LAI Product Development Focus Team workshop on the Value Chain in Product Development. A working group at that workshop was asked to model the product development process: in terms of the phases of product development and their interfaces, boundaries and outputs. Their work has proven to be generally useful to LAI researchers and industry members, and so is formalized here.

Transport of Sub-micron Aerosols in Bifurcations

The convective-diffusive transport of sub-micron aerosols in an oscillatory laminar flow within a 2-D single bifurcation is studied, using order-of-magnitude analysis and numerical simulation using a commercial software (FEMLAB®). Based on the similarity between momentum and mass transfer equations, various transient mass transport regimes are classified and scaled according to Strouhal and beta numbers. Results show that the mass transfer rate is highest at the carinal ridge and there is a phase-shift in diffusive transport time if the beta number is greater than one. It is also shown that diffusive mass transfer becomes independent of the oscillating outer flow if the Strouhal number is greater than one.

A compositional data analysis package for R providing multiple approaches

”compositions” is a new R-package for the analysis of compositional and positive data. It contains four classes corresponding to the four different types of compositional and positive geometry (including the Aitchison geometry). It provides means for computation, plotting and high-level multivariate statistical analysis in all four geometries. These geometries are treated in an fully analogous way, based on the principle of working in coordinates, and the object-oriented programming paradigm of R. In this way, called functions automatically select the most appropriate type of analysis as a function of the geometry. The graphical capabilities include ternary diagrams and tetrahedrons, various compositional plots (boxplots, barplots, piecharts) and extensive graphical tools for principal components. Afterwards, ortion and proportion lines, straight lines and ellipses in all geometries can be added to plots. The package is accompanied by a hands-on-introduction, documentation for every function, demos of the graphical capabilities and plenty of usage examples. It allows direct and parallel computation in all four vector spaces and provides the beginner with a copy-and-paste style of data analysis, while letting advanced users keep the functionality and customizability they demand of R, as well as all necessary tools to add own analysis routines. A complete example is included in the appendix

Compositional Data Analysis with R

R from http://www.r-project.org/ is ‘GNU S’ – a language and environment for statistical computing and graphics. The environment in which many classical and modern statistical techniques have been implemented, but many are supplied as packages. There are 8 standard packages and many more are available through the cran family of Internet sites http://cran.r-project.org . We started to develop a library of functions in R to support the analysis of mixtures and our goal is a MixeR package for compositional data analysis that provides support for operations on compositions: perturbation and power multiplication, subcomposition with or without residuals, centering of the data, computing Aitchison’s, Euclidean, Bhattacharyya distances, compositional Kullback-Leibler divergence etc. graphical presentation of compositions in ternary diagrams and tetrahedrons with additional features: barycenter, geometric mean of the data set, the percentiles lines, marking and coloring of subsets of the data set, theirs geometric means, notation of individual data in the set . . . dealing with zeros and missing values in compositional data sets with R procedures for simple and multiplicative replacement strategy, the time series analysis of compositional data. We’ll present the current status of MixeR development and illustrate its use on selected data sets

When zero doesn't mean it and other geomathematical mischief

There is almost not a case in exploration geology, where the studied data doesn’t includes below detection limits and/or zero values, and since most of the geological data responds to lognormal distributions, these “zero data” represent a mathematical challenge for the interpretation. We need to start by recognizing that there are zero values in geology. For example the amount of quartz in a foyaite (nepheline syenite) is zero, since quartz cannot co-exists with nepheline. Another common essential zero is a North azimuth, however we can always change that zero for the value of 360°. These are known as “Essential zeros”, but what can we do with “Rounded zeros” that are the result of below the detection limit of the equipment? Amalgamation, e.g. adding Na2O and K2O, as total alkalis is a solution, but sometimes we need to differentiate between a sodic and a potassic alteration. Pre-classification into groups requires a good knowledge of the distribution of the data and the geochemical characteristics of the groups which is not always available. Considering the zero values equal to the limit of detection of the used equipment will generate spurious distributions, especially in ternary diagrams. Same situation will occur if we replace the zero values by a small amount using non-parametric or parametric techniques (imputation). The method that we are proposing takes into consideration the well known relationships between some elements. For example, in copper porphyry deposits, there is always a good direct correlation between the copper values and the molybdenum ones, but while copper will always be above the limit of detection, many of the molybdenum values will be “rounded zeros”. So, we will take the lower quartile of the real molybdenum values and establish a regression equation with copper, and then we will estimate the “rounded” zero values of molybdenum by their corresponding copper values. The method could be applied to any type of data, provided we establish first their correlation dependency. One of the main advantages of this method is that we do not obtain a fixed value for the “rounded zeros”, but one that depends on the value of the other variable. Key words: compositional data analysis, treatment of zeros, essential zeros, rounded zeros, correlation dependency

Mixing compositions and other scales

Theory of compositional data analysis is often focused on the composition only. However in practical applications we often treat a composition together with covariables with some other scale. This contribution systematically gathers and develop statistical tools for this situation. For instance, for the graphical display of the dependence of a composition with a categorical variable, a colored set of ternary diagrams might be a good idea for a first look at the data, but it will fast hide important aspects if the composition has many parts, or it takes extreme values. On the other hand colored scatterplots of ilr components could not be very instructive for the analyst, if the conventional, black-box ilr is used. Thinking on terms of the Euclidean structure of the simplex, we suggest to set up appropriate projections, which on one side show the compositional geometry and on the other side are still comprehensible by a non-expert analyst, readable for all locations and scales of the data. This is e.g. done by defining special balance displays with carefully- selected axes. Following this idea, we need to systematically ask how to display, explore, describe, and test the relation to complementary or explanatory data of categorical, real, ratio or again compositional scales. This contribution shows that it is sufficient to use some basic concepts and very few advanced tools from multivariate statistics (principal covariances, multivariate linear models, trellis or parallel plots, etc.) to build appropriate procedures for all these combinations of scales. This has some fundamental implications in their software implementation, and how might they be taught to analysts not already experts in multivariate analysis

Analisis logistico interno de la Sociedad Portuaria Regional de Barranquilla

El transporte marítimo en el ámbito mundial se ha caracterizado por ser un sector de gran dinamismo en su desarrollo tecnológico y comercial. Evidentemente el mar se ha constituido en una vía excelente para el movimiento de mercancías ya que sus conexiones con otras vías acuáticas naturales o artificiales es posible el acceso al interior de muchos países [Proexport, 2008]. Las actividades marítimas juegan un papel muy importante para el desarrollo económico de cualquier país, especialmente para Colombia, dónde se ha visto reflejado lo relevante que éstas han sido para el mismo. La presente tesis busca analizar la situación actual de la Sociedad Portuaria Regional de Barranquilla, identificando qué ventajas, carencias y problemas presenta, para saber así cómo éstas se podrían suplir y mejorar mediante el uso de herramientas como los diagramas de recorrido y flujo o el simulador promodel.

Exercise sheet 1 pdf

Exercises and solutions in PDF

MA167exam00

Exam questions and solutions in LaTex. Diagrams for the questions are all together in the support.zip file, as .eps files

Exercises A pdf

Exercises and solutions in PDF