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

A Framework for Megascale Agent Based Model Simulations on Graphics Processing Units

Agent-based modeling is a technique for modeling dynamic systems from the bottom up. Individual elements of the system are represented computationally as agents. The system-level behaviors emerge from the micro-level interactions of the agents. Contemporary state-of-the-art agent-based modeling toolkits are essentially discrete-event simulators designed to execute serially on the Central Processing Unit (CPU). They simulate Agent-Based Models (ABMs) by executing agent actions one at a time. In addition to imposing an un-natural execution order, these toolkits have limited scalability. In this article, we investigate data-parallel computer architectures such as Graphics Processing Units (GPUs) to simulate large scale ABMs. We have developed a series of efficient, data parallel algorithms for handling environment updates, various agent interactions, agent death and replication, and gathering statistics. We present three fundamental innovations that provide unprecedented scalability. The first is a novel stochastic memory allocator which enables parallel agent replication in O(1) average time. The second is a technique for resolving precedence constraints for agent actions in parallel. The third is a method that uses specialized graphics hardware, to gather and process statistical measures. These techniques have been implemented on a modern day GPU resulting in a substantial performance increase. We believe that our system is the first ever completely GPU based agent simulation framework. Although GPUs are the focus of our current implementations, our techniques can easily be adapted to other data-parallel architectures. We have benchmarked our framework against contemporary toolkits using two popular ABMs, namely, SugarScape and StupidModel.GPGPU, Agent Based Modeling, Data Parallel Algorithms, Stochastic Simulations

ImageJ2: ImageJ for the next generation of scientific image data

ImageJ is an image analysis program extensively used in the biological sciences and beyond. Due to its ease of use, recordable macro language, and extensible plug-in architecture, ImageJ enjoys contributions from non-programmers, amateur programmers, and professional developers alike. Enabling such a diversity of contributors has resulted in a large community that spans the biological and physical sciences. However, a rapidly growing user base, diverging plugin suites, and technical limitations have revealed a clear need for a concerted software engineering effort to support emerging imaging paradigms, to ensure the software's ability to handle the requirements of modern science. Due to these new and emerging challenges in scientific imaging, ImageJ is at a critical development crossroads. We present ImageJ2, a total redesign of ImageJ offering a host of new functionality. It separates concerns, fully decoupling the data model from the user interface. It emphasizes integration with external applications to maximize interoperability. Its robust new plugin framework allows everything from image formats, to scripting languages, to visualization to be extended by the community. The redesigned data model supports arbitrarily large, N-dimensional datasets, which are increasingly common in modern image acquisition. Despite the scope of these changes, backwards compatibility is maintained such that this new functionality can be seamlessly integrated with the classic ImageJ interface, allowing users and developers to migrate to these new methods at their own pace. ImageJ2 provides a framework engineered for flexibility, intended to support these requirements as well as accommodate future needs

Argonaut: A web platform for collaborative multi-omic data visualization and exploration

Researchers now generate large multi-omic datasets using increasingly mature mass spectrometry techniques at an astounding pace, facing new challenges of Big Data dissemination, visualization, and exploration. Conveniently, web-based data portals accommodate the complexity of multi-omic experiments and the many experts involved. However, developing these tailored companion resources requires programming expertise and knowledge of web server architecture-a substantial burden for most. Here, we describe Argonaut, a simple, code-free, and user-friendly platform for creating customizable, interactive data-hosting websites. Argonaut carries out real-time statistical analyses of the data, which it organizes into easily sharable projects. Collaborating researchers worldwide can explore the results, visualized through popular plots, and modify them to streamline data interpretation. Increasing the pace and ease of access to multi-omic data, Argonaut aims to propel discovery of new biological insights. We showcase the capabilities of this tool using a published multi-omics dataset on the large mitochondrial protease deletion collection

Polymorphism identification and improved genome annotation of Brassica rapa through Deep RNA sequencing.

The mapping and functional analysis of quantitative traits in Brassica rapa can be greatly improved with the availability of physically positioned, gene-based genetic markers and accurate genome annotation. In this study, deep transcriptome RNA sequencing (RNA-Seq) of Brassica rapa was undertaken with two objectives: SNP detection and improved transcriptome annotation. We performed SNP detection on two varieties that are parents of a mapping population to aid in development of a marker system for this population and subsequent development of high-resolution genetic map. An improved Brassica rapa transcriptome was constructed to detect novel transcripts and to improve the current genome annotation. This is useful for accurate mRNA abundance and detection of expression QTL (eQTLs) in mapping populations. Deep RNA-Seq of two Brassica rapa genotypes-R500 (var. trilocularis, Yellow Sarson) and IMB211 (a rapid cycling variety)-using eight different tissues (root, internode, leaf, petiole, apical meristem, floral meristem, silique, and seedling) grown across three different environments (growth chamber, greenhouse and field) and under two different treatments (simulated sun and simulated shade) generated 2.3 billion high-quality Illumina reads. A total of 330,995 SNPs were identified in transcribed regions between the two genotypes with an average frequency of one SNP in every 200 bases. The deep RNA-Seq reassembled Brassica rapa transcriptome identified 44,239 protein-coding genes. Compared with current gene models of B. rapa, we detected 3537 novel transcripts, 23,754 gene models had structural modifications, and 3655 annotated proteins changed. Gaps in the current genome assembly of B. rapa are highlighted by our identification of 780 unmapped transcripts. All the SNPs, annotations, and predicted transcripts can be viewed at http://phytonetworks.ucdavis.edu/

Uncertainty-aware Visualization in Medical Imaging - A Survey

Medical imaging (image acquisition, image transformation, and image visualization) is a standard tool for clinicians in order to make diagnoses, plan surgeries, or educate students. Each of these steps is affected by uncertainty, which can highly influence the decision-making process of clinicians. Visualization can help in understanding and communicating these uncertainties. In this manuscript, we aim to summarize the current state-of-the-art in uncertainty-aware visualization in medical imaging. Our report is based on the steps involved in medical imaging as well as its applications. Requirements are formulated to examine the considered approaches. In addition, this manuscript shows which approaches can be combined to form uncertainty-aware medical imaging pipelines. Based on our analysis, we are able to point to open problems in uncertainty-aware medical imaging