David Günther

Automated Segmentation of Electron Tomograms for a Quantitative Description of Actin Filament Networks

Cryo-electron tomography allows to visualize individual actin filaments and to describe the three-dimensional organization of actin networks in the context of unperturbed cellular environments. For a quantitative characterization of actin filament networks, the tomograms must be segmented in a reproducible manner. Here, we describe an automated procedure for the segmentation of actin filaments, which combines template matching with a new tracing algorithm. The result is a set of lines, each one representing the central line of a filament. As demonstrated with cryo-tomograms of cellular actin networks, these line sets can be used to characterize filament networks in terms of filament length, orientation, density, stiffness (persistence length), or the occurrence of branching points.

Separatrix persistence: extraction of salient edges on surfaces using topological methods

Salient edges are perceptually prominent features of a surface. Most previous extraction schemes utilize the notion of ridges and valleys for their detection, thereby requiring curvature derivatives which are rather sensitive to noise. We introduce a novel method for salient edge extraction which does not depend on curvature derivatives. It is based on a topological analysis of the principal curvatures and salient edges of the surface are identified as parts of separatrices of the topological skeleton. Previous topological approaches obtain results including non‐salient edges due to inherent properties of the underlying algorithms. We extend the profound theory by introducing the novel concept of separatrix persistence, which is a smooth measure along a separatrix and allows to keep its most salient parts only. We compare our results with other methods for salient edge extraction.

Efficient Computation of 3D Morse-Smale Complexes and Persistent Homology Using Discrete Morse Theory

We propose an efficient algorithm that computes the Morse–Smale complex for 3D gray-scale images. This complex allows for an efficient computation of persistent homology since it is, in general, much smaller than the input data but still contains all necessary information. Our method improves a recently proposed algorithm to extract the Morse–Smale complex in terms of memory consumption and running time. It also allows for a parallel computation of the complex. The computational complexity of the Morse–Smale complex extraction solely depends on the topological complexity of the input data. The persistence is then computed using the Morse–Smale complex by applying an existing algorithm with a good practical running time. We demonstrate that our method allows for the computation of persistent homology for large data on commodity hardware.

Characterizing Molecular Interactions in Chemical Systems

Interactions between atoms have a major influence on the chemical properties of molecular systems. While covalent interactions impose the structural integrity of molecules, noncovalent interactions govern more subtle phenomena such as protein folding, bonding or self assembly. The understanding of these types of interactions is necessary for the interpretation of many biological processes and chemical design tasks. While traditionally the electron density is analyzed to interpret the quantum chemistry of a molecular system, noncovalent interactions are characterized by low electron densities and only slight variations of them - challenging their extraction and characterization. Recently, the signed electron density and the reduced gradient, two scalar fields derived from the electron density, have drawn much attention in quantum chemistry since they enable a qualitative visualization of these interactions even in complex molecular systems and experimental measurements. In this work, we present the first combinatorial algorithm for the automated extraction and characterization of covalent and noncovalent interactions in molecular systems. The proposed algorithm is based on a joint topological analysis of the signed electron density and the reduced gradient. Combining the connectivity information of the critical points of these two scalar fields enables to visualize, enumerate, classify and investigate molecular interactions in a robust manner. Experiments on a variety of molecular systems, from simple dimers to proteins or DNA, demonstrate the ability of our technique to robustly extract these interactions and to reveal their structural relations to the atoms and bonds forming the molecules. For simple systems, our analysis corroborates the observations made by the chemists while it provides new visual and quantitative insights on chemical interactions for larger molecular systems.

A Scale Space Based Persistence Measure for Critical Points in 2D Scalar Fields

This paper introduces a novel importance measure for critical points in 2D scalar fields. This measure is based on a combination of the deep structure of the scale space with the well-known concept of homological persistence. We enhance the noise robust persistence measure by implicitly taking the hill-, ridge- and outlier-like spatial extent of maxima and minima into account. This allows for the distinction between different types of extrema based on their persistence at multiple scales. Our importance measure can be computed efficiently in an out-of-core setting. To demonstrate the practical relevance of our method we apply it to a synthetic and a real-world data set and evaluate its performance and scalability.

TADD: a computational framework for data analysis using discrete Morse theory

This paper presents a computational framework that allows for a robust extraction of the extremal structure of scalar and vector fields on 2D manifolds embedded in 3D. This structure consists of critical points, separatrices, and periodic orbits. The framework is based on Formans discrete Morse theory, which guarantees the topological consistency of the computed extremal structure. Using a graph theoretical formulation of this theory, we present an algorithmic pipeline that computes a hierarchy of extremal structures. This hierarchy is defined by an importance measure and enables the user to select an appropriate level of detail.

Fast and Memory-Efficient Topological Denoising of 2D and 3D Scalar Fields.

Data acquisition, numerical inaccuracies, and sampling often introduce noise in measurements and simulations. Removing this noise is often necessary for efficient analysis and visualization of this data, yet many denoising techniques change the minima and maxima of a scalar field. For example, the extrema can appear or disappear, spatially move, and change their value. This can lead to wrong interpretations of the data, e.g., when the maximum temperature over an area is falsely reported being a few degrees cooler because the denoising method is unaware of these features. Recently, a topological denoising technique based on a global energy optimization was proposed, which allows the topology-controlled denoising of 2D scalar fields. While this method preserves the minima and maxima, it is constrained by the size of the data. We extend this work to large 2D data and medium-sized 3D data by introducing a novel domain decomposition approach. It allows processing small patches of the domain independently while still avoiding the introduction of new critical points. Furthermore, we propose an iterative refinement of the solution, which decreases the optimization energy compared to the previous approach and therefore gives smoother results that are closer to the input. We illustrate our technique on synthetic and real-world 2D and 3D data sets that highlight potential applications.

Automatic alignment of stacks of filament data

We present a fast and robust method for the alignment of image stacks containing filamentous structures. Such stacks are usually obtained by physical sectioning a specimen, followed by an optical sectioning of each slice. For reconstruction, the filaments have to be traced and the sub-volumes aligned. Our algorithm takes traced filaments as input and matches their endpoints to find the optimal transform. We show that our method is able to quickly and accurately align sub-volumes containing neuronal processes, acquired using brightfield microscopy. Our method also makes it possible to align traced microtubuli, obtained from electron tomography data, which are extremely difficult to align manually.

Conforming Morse-Smale Complexes

Morse-Smale (MS) complexes have been gaining popularity as a tool for feature-driven data analysis and visualization. However, the quality of their geometric embedding and the sole dependence on the input scalar field data can limit their applicability when expressing application-dependent features. In this paper we introduce a new combinatorial technique to compute an MS complex that conforms to both an input scalar field and an additional, prior segmentation of the domain. The segmentation constrains the MS complex computation guaranteeing that boundaries in the segmentation are captured as separatrices of the MS complex. We demonstrate the utility and versatility of our approach with two applications. First, we use streamline integration to determine numerically computed basins/mountains and use the resulting segmentation as an input to our algorithm. This strategy enables the incorporation of prior flow path knowledge, effectively resulting in an MS complex that is as geometrically accurate as the employed numerical integration. Our second use case is motivated by the observation that often the data itself does not explicitly contain features known to be present by a domain expert. We introduce edit operations for MS complexes so that a user can directly modify their features while maintaining all the advantages of a robust topology-based representation.

Extraction of Dominant Extremal Structures in Volumetric Data Using Separatrix Persistence

Extremal lines and surfaces are features of a 3D scalar field where the scalar function becomes minimal or maximal with respect to a local neighborhood . These features are important in many applications, e.g. computer tomography, fluid dynamics, cell biology . We present a novel topological method to extract these features using discrete Morse theory. In particular, we extend the notion of ‘separatrix persistence’ from 2D to 3D, which gives us a robust estimation of the feature strength for extremal lines and surfaces. Not only does it allow us to determine the most important (parts of) extremal lines and surfaces, it also serves as a robust filtering measure of noise‐induced structures. Our purely combinatorial method does not require derivatives or any other numerical computations .