Updates in metabolomics tools and resources: 2014-2015

Data processing and interpretation represent the most challenging and time-consuming steps in high-throughput metabolomic experiments, regardless of the analytical platforms (MS or NMR spectroscopy based) used for data acquisition. Improved machinery in metabolomics generates increasingly complex datasets that create the need for more and better processing and analysis software and in silico approaches to understand the resulting data. However, a comprehensive source of information describing the utility of the most recently developed and released metabolomics resources—in the form of tools, software, and databases—is currently lacking. Thus, here we provide an overview of freely-available, and open-source, tools, algorithms, and frameworks to make both upcoming and established metabolomics researchers aware of the recent developments in an attempt to advance and facilitate data processing workflows in their metabolomics research. The major topics include tools and researches for data processing, data annotation, and data visualization in MS and NMR-based metabolomics. Most in this review described tools are dedicated to untargeted metabolomics workflows; however, some more specialist tools are described as well. All tools and resources described including their analytical and computational platform dependencies are summarized in an overview Table

Image Segmentation with Eigenfunctions of an Anisotropic Diffusion Operator

We propose the eigenvalue problem of an anisotropic diffusion operator for image segmentation. The diffusion matrix is defined based on the input image. The eigenfunctions and the projection of the input image in some eigenspace capture key features of the input image. An important property of the model is that for many input images, the first few eigenfunctions are close to being piecewise constant, which makes them useful as the basis for a variety of applications such as image segmentation and edge detection. The eigenvalue problem is shown to be related to the algebraic eigenvalue problems resulting from several commonly used discrete spectral clustering models. The relation provides a better understanding and helps developing more efficient numerical implementation and rigorous numerical analysis for discrete spectral segmentation methods. The new continuous model is also different from energy-minimization methods such as geodesic active contour in that no initial guess is required for in the current model. The multi-scale feature is a natural consequence of the anisotropic diffusion operator so there is no need to solve the eigenvalue problem at multiple levels. A numerical implementation based on a finite element method with an anisotropic mesh adaptation strategy is presented. It is shown that the numerical scheme gives much more accurate results on eigenfunctions than uniform meshes. Several interesting features of the model are examined in numerical examples and possible applications are discussed

Different approaches to community detection

A precise definition of what constitutes a community in networks has remained elusive. Consequently, network scientists have compared community detection algorithms on benchmark networks with a particular form of community structure and classified them based on the mathematical techniques they employ. However, this comparison can be misleading because apparent similarities in their mathematical machinery can disguise different reasons for why we would want to employ community detection in the first place. Here we provide a focused review of these different motivations that underpin community detection. This problem-driven classification is useful in applied network science, where it is important to select an appropriate algorithm for the given purpose. Moreover, highlighting the different approaches to community detection also delineates the many lines of research and points out open directions and avenues for future research.Comment: 14 pages, 2 figures. Written as a chapter for forthcoming Advances in network clustering and blockmodeling, and based on an extended version of The many facets of community detection in complex networks, Appl. Netw. Sci. 2: 4 (2017) by the same author