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Context-aware visual exploration of molecular databases
Facilitating the visual exploration of scientific data has
received increasing attention in the past decade or so. Especially
in life science related application areas the amount
of available data has grown at a breath taking pace. In this
paper we describe an approach that allows for visual inspection
of large collections of molecular compounds. In
contrast to classical visualizations of such spaces we incorporate
a specific focus of analysis, for example the outcome
of a biological experiment such as high throughout
screening results. The presented method uses this experimental
data to select molecular fragments of the underlying
molecules that have interesting properties and uses the
resulting space to generate a two dimensional map based
on a singular value decomposition algorithm and a self organizing
map. Experiments on real datasets show that
the resulting visual landscape groups molecules of similar
chemical properties in densely connected regions
Veni Vidi Vici, A Three-Phase Scenario For Parameter Space Analysis in Image Analysis and Visualization
Automatic analysis of the enormous sets of images is a critical task in life
sciences. This faces many challenges such as: algorithms are highly
parameterized, significant human input is intertwined, and lacking a standard
meta-visualization approach. This paper proposes an alternative iterative
approach for optimizing input parameters, saving time by minimizing the user
involvement, and allowing for understanding the workflow of algorithms and
discovering new ones. The main focus is on developing an interactive
visualization technique that enables users to analyze the relationships between
sampled input parameters and corresponding output. This technique is
implemented as a prototype called Veni Vidi Vici, or "I came, I saw, I
conquered." This strategy is inspired by the mathematical formulas of numbering
computable functions and is developed atop ImageJ, a scientific image
processing program. A case study is presented to investigate the proposed
framework. Finally, the paper explores some potential future issues in the
application of the proposed approach in parameter space analysis in
visualization
Visual and computational analysis of structure-activity relationships in high-throughput screening data
Novel analytic methods are required to assimilate the large volumes of structural and bioassay data generated by combinatorial chemistry and high-throughput screening programmes in the pharmaceutical and agrochemical industries. This paper reviews recent work in visualisation and data mining that can be used to develop structure-activity relationships from such chemical/biological datasets
Information visualization for DNA microarray data analysis: A critical review
Graphical representation may provide effective means of making sense of the complexity and sheer volume of data produced by DNA microarray experiments that monitor the expression patterns of thousands of genes simultaneously. The ability to use ldquoabstractrdquo graphical representation to draw attention to areas of interest, and more in-depth visualizations to answer focused questions, would enable biologists to move from a large amount of data to particular records they are interested in, and therefore, gain deeper insights in understanding the microarray experiment results. This paper starts by providing some background knowledge of microarray experiments, and then, explains how graphical representation can be applied in general to this problem domain, followed by exploring the role of visualization in gene expression data analysis. Having set the problem scene, the paper then examines various multivariate data visualization techniques that have been applied to microarray data analysis. These techniques are critically reviewed so that the strengths and weaknesses of each technique can be tabulated. Finally, several key problem areas as well as possible solutions to them are discussed as being a source for future work
Visual parameter optimisation for biomedical image processing
Background: Biomedical image processing methods require users to optimise input parameters to ensure high quality
output. This presents two challenges. First, it is difficult to optimise multiple input parameters for multiple
input images. Second, it is difficult to achieve an understanding of underlying algorithms, in particular, relationships
between input and output.
Results: We present a visualisation method that transforms users’ ability to understand algorithm behaviour by
integrating input and output, and by supporting exploration of their relationships. We discuss its application to a
colour deconvolution technique for stained histology images and show how it enabled a domain expert to
identify suitable parameter values for the deconvolution of two types of images, and metrics to quantify
deconvolution performance. It also enabled a breakthrough in understanding by invalidating an underlying
assumption about the algorithm.
Conclusions: The visualisation method presented here provides analysis capability for multiple inputs and outputs
in biomedical image processing that is not supported by previous analysis software. The analysis supported by our
method is not feasible with conventional trial-and-error approaches
Interactive data exploration with targeted projection pursuit
Data exploration is a vital, but little considered, part of the scientific process; but few visualisation tools can cope with truly complex data. Targeted Projection Pursuit (TPP) is an interactive data exploration technique that provides an intuitive and transparent interface for data exploration. A prototype has been evaluated quantitatively and found to outperform algorithmic techniques on standard visual analysis tasks
Interactive visualisation and exploration of biological data
International audienceno abstrac
SOM-based Data Analysis of Speculative Attacks' Real Effects
In some cases, currency crises are followed by strong recessions (e.g., recent Asian and Argentinean crises), but in other cases they are not. This paper uses Self-Organizing Maps (SOM) to search for meaningful associations between speculative attacks' real effects and 28 variables that characterize the economic, financial, legal, and socio-political structure of the country at the onset of the attack. SOM is a neural network-based generalization of Principal Component Analysis (PCA) that provides an efficient non-linear projection of the multidimensional data space on a curved surface. This paper finds a strong association of speculative attacks' real effects with fundamentals and the banking sector structureexploratory data analysis, self-organizing maps, neural networks, speculative attacks' real effects
Visualizing dimensionality reduction of systems biology data
One of the challenges in analyzing high-dimensional expression data is the
detection of important biological signals. A common approach is to apply a
dimension reduction method, such as principal component analysis. Typically,
after application of such a method the data is projected and visualized in the
new coordinate system, using scatter plots or profile plots. These methods
provide good results if the data have certain properties which become visible
in the new coordinate system and which were hard to detect in the original
coordinate system. Often however, the application of only one method does not
suffice to capture all important signals. Therefore several methods addressing
different aspects of the data need to be applied. We have developed a framework
for linear and non-linear dimension reduction methods within our visual
analytics pipeline SpRay. This includes measures that assist the interpretation
of the factorization result. Different visualizations of these measures can be
combined with functional annotations that support the interpretation of the
results. We show an application to high-resolution time series microarray data
in the antibiotic-producing organism Streptomyces coelicolor as well as to
microarray data measuring expression of cells with normal karyotype and cells
with trisomies of human chromosomes 13 and 21
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