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PubMed2006

Effectiveness of environmental cluster analysis in representing regional species diversity.

A major challenge of regional conservation planning is the identification of sets of sites that together represent the overall biodiversity of the relevant region. Environmental cluster analysis (ECA) has been proposed as a potential tool for efficient selection of conservation sites, but the consequences of methodological decisions involved in its application have not been tested so far. We evaluated the performance of ECA with respect to two such decisions: the choice of the clustering algorithm (single linkage, complete linkage, unweighted arithmetic average, unweighted centroid, Ward's minimum variance, and the ALOC algorithm) and the weight given to different groups of environmental variables (rainfall, temperature, and lithology). Specifically we tested how these decisions affect the spatial configuration of clusters of sites defined by the ECA, whether and how they affect the effectiveness of the ECA (i.e., its ability to represent regional species diversity), and whether the effectiveness of alternative methods of hierarchical clustering can be predicted a priori based on the cophenetic correlation. We used an extensive database of the flora of Israel to test these questions. Differences in both the clustering algorithm and the weighting regime had considerable effects on the spatial configuration of the ECA clusters. The single-linkage algorithm produced mostly single-cell clusters plus a single large-sized cluster and was therefore found inappropriate for environmental regionalization. The effectiveness of the ECA was also sensitive to changes in the clustering algorithm and the weighting regime. Yet, most combinations of clustering algorithms and weighting regimes performed significantly better in capturing regional biodiversity than random null models. The main deviation was classifications based on Ward's minimum variance algorithm, which performed less well relative to all other algorithms. The two algorithms that showed the highest effectiveness (unweighted average and unweighted centroid clustering) also exhibited the highest values of the cophenetic correlation, suggesting that this index may serve as a potential indicator for the effectiveness of alternative ECA algorithms.

Algorithms↗
PubMed2004

Imaging of colorectal adenocarcinoma using FT-IR microspectroscopy and cluster analysis.

In this paper, three different clustering algorithms were applied to assemble infrared (IR) spectral maps from IR microspectra of tissues. Using spectra from a colorectal adenocarcinoma section, we show how IR images can be assembled by agglomerative hierarchical (AH) clustering (Ward's technique), fuzzy C-means (FCM) clustering, and k-means (KM) clustering. We discuss practical problems of IR imaging on tissues such as the influence of spectral quality and data pretreatment on image quality. Furthermore, the applicability of cluster algorithms to the spatially resolved microspectroscopic data and the degree of correlation between distinct cluster images and histopathology are compared. The use of any of the clustering algorithms dramatically increased the information content of the IR images, as compared to univariate methods of IR imaging (functional group mapping). Among the cluster imaging methods, AH clustering (Ward's algorithm) proved to be the best method in terms of tissue structure differentiation.

Adenocarcinoma↗
PubMed2004

Incremental generation of summarized clustering hierarchy for protein family analysis.

MOTIVATION: Protein sequence clustering has been widely exploited to facilitate in-depth analysis of protein functions and families. For some applications of protein sequence clustering, it is highly desirable that a hierarchical structure, also referred to as dendrogram, which shows how proteins are clustered at various levels, is generated. However, as the sizes of contemporary protein databases continue to grow at rapid rates, it is of great interest to develop some summarization mechanisms so that the users can browse the dendrogram and/or search for the desired information more effectively. RESULTS: In this paper, the design of a novel incremental clustering algorithm aimed at generating summarized dendrograms for analysis of protein databases is described. The proposed incremental clustering algorithm employs a statistics-based model to summarize the distributions of the similarity scores among the proteins in the database and to control formation of clusters. Experimental results reveal that, due to the summarization mechanism incorporated, the proposed incremental clustering algorithm offers the users highly concise dendrograms for analysis of protein clusters with biological significance. Another distinction of the proposed algorithm is its incremental nature. As the sizes of the contemporary protein databases continue to grow at fast rates, due to the concern of efficiency, it is desirable that cluster analysis of a protein database can be carried out incrementally, when the protein database is updated. Experimental results with the Swiss-Prot protein database reveal that the time complexity for carrying out incremental clustering with k new proteins added into the database containing n proteins is O(n2betalogn), where beta congruent with 0.865, provided that k << n. AVAILABILITY: The Linux executable is available on the following supplementary page.

Algorithms↗
PubMed2002

Cluster significance testing using the bootstrap.

Many of the statistical methods currently employed to analyze fMRI data depend on a response template. However, the true form of the hemodynamic response, and thereby the response template, is often unknown. Consequently, cluster analysis provides a complementary, template-free method for exploratory analysis of multidimensional fMRI data sets. Clustering algorithms currently being applied to fMRI data separate the data into a predefined number of clusters (k). A poor choice of k will result in erroneously partitioning well-defined clusters. Although several clustering algorithms have been successfully applied to fMRI data, techniques for statistically testing cluster separation are still lacking. To address this problem we suggest a method based on Fisher's linear discriminant and the bootstrap. Also introduced in this paper is a measure based on the projection of multidimensional data from two clusters onto the vector, maximizing the ratio of the between- to the within-cluster sums of squares. The resulting one-dimensional distribution may be readily visualized and used as a heuristic for estimating cluster homogeneity. These methods are demonstrated for the self-organizing maps clustering algorithm when applied to event-related fMRI data.

Algorithms↗
PubMed2007

FLAME, a novel fuzzy clustering method for the analysis of DNA microarray data.

BACKGROUND: Data clustering analysis has been extensively applied to extract information from gene expression profiles obtained with DNA microarrays. To this aim, existing clustering approaches, mainly developed in computer science, have been adapted to microarray data analysis. However, previous studies revealed that microarray datasets have very diverse structures, some of which may not be correctly captured by current clustering methods. We therefore approached the problem from a new starting point, and developed a clustering algorithm designed to capture dataset-specific structures at the beginning of the process. RESULTS: The clustering algorithm is named Fuzzy clustering by Local Approximation of MEmbership (FLAME). Distinctive elements of FLAME are: (i) definition of the neighborhood of each object (gene or sample) and identification of objects with "archetypal" features named Cluster Supporting Objects, around which to construct the clusters; (ii) assignment to each object of a fuzzy membership vector approximated from the memberships of its neighboring objects, by an iterative converging process in which membership spreads from the Cluster Supporting Objects through their neighbors. Comparative analysis with K-means, hierarchical, fuzzy C-means and fuzzy self-organizing maps (SOM) showed that data partitions generated by FLAME are not superimposable to those of other methods and, although different types of datasets are better partitioned by different algorithms, FLAME displays the best overall performance. FLAME is implemented, together with all the above-mentioned algorithms, in a C++ software with graphical interface for Linux and Windows, capable of handling very large datasets, named Gene Expression Data Analysis Studio (GEDAS), freely available under GNU General Public License. CONCLUSION: The FLAME algorithm has intrinsic advantages, such as the ability to capture non-linear relationships and non-globular clusters, the automated definition of the number of clusters, and the identification of cluster outliers, i.e. genes that are not assigned to any cluster. As a result, clusters are more internally homogeneous and more diverse from each other, and provide better partitioning of biological functions. The clustering algorithm can be easily extended to applications different from gene expression analysis.

Algorithms↗
PubMed2002

A stability based method for discovering structure in clustered data.

We present a method for visually and quantitatively assessing the presence of structure in clustered data. The method exploits measurements of the stability of clustering solutions obtained by perturbing the data set. Stability is characterized by the distribution of pairwise similarities between clusterings obtained from sub samples of the data. High pairwise similarities indicate a stable clustering pattern. The method can be used with any clustering algorithm; it provides a means of rationally defining an optimum number of clusters, and can also detect the lack of structure in data. We show results on artificial and microarray data using a hierarchical clustering algorithm.

Algorithms↗
PubMed2003

Microarray data clustering based on temporal variation: FCV with TSD preclustering.

The aim of this paper is to present a new clustering algorithm for short time-series gene expression data that is able to characterise temporal relations in the clustering environment (ie data-space), which is not achieved by other conventional clustering algorithms such as k -means or hierarchical clustering. The algorithm called fuzzy c -varieties clustering with transitional state discrimination preclustering (FCV-TSD) is a two-step approach which identifies groups of points ordered in a line configuration in particular locations and orientations of the data-space that correspond to similar expressions in the time domain. We present the validation of the algorithm with both artificial and real experimental datasets, where k -means and random clustering are used for comparison. The performance was evaluated with a measure for internal cluster correlation and the geometrical properties of the clusters, showing that the FCV-TSD algorithm had better performance than the k -means algorithm on both datasets.

Algorithms↗
PubMed2004

Automatic construction of gene relation networks using text mining and gene expression data.

Microarray gene expression analysis is a powerful high-throughput technique that enables researchers to monitor the expression of thousands of genes simultaneously. Using this methodology huge amounts of data are produced which have to be analysed. Clustering algorithms are used to group genes together based on a predefined distance measure. However, clustering algorithms do not necessarily group the genes in a biological meaningful way. Additional information is needed to improve the identification of disease relevant genes. The primary objective of our project is to support the analysis of microarray gene expression data by construction of gene relation networks (GRNs). Required information can not be found in a structured representation like a database. In contrast, a large number of relations are described in biomedical literature. The main outcome of this project is the implementation of a software system that provides clinicians and researchers with a tool that supports the analysis of microarray gene expression data by mapping known relationships from the biomedical literature to local gene expression experiments.

Abbreviations as Topic↗
PubMed2002

Regression-based variable clustering for data reduction.

In many studies it is of interest to cluster states, counties or other small regions in order to obtain improved estimates of disease rates or other summary measures, and a more parsimonious representation of the country as a whole. This may be the case if there are too many to summarize concisely, and/or many regions with a small number of cases. By merging the regions into larger geographic areas, we obtain more cases within each area (and hence lower standard errors for parameter estimates), as well as fewer areas to summarize in terms of disease rates. The resulting clusters should be such that regions within the same cluster are similar in terms of their disease rates. In this paper we present a clustering algorithm which uses data at the subject-specific level in order to cluster the original regions into a reduced set of larger areas. The proposed clustering algorithm expresses the clustering goals in terms of a regression framework. This formulation of the problem allows the regions to be clustered in terms of their association with the response, and confounding variables measured at the subject-specific level may be easily incorporated during the clustering process. Additionally, this framework allows estimation and testing of the association between the areas and the response. The statistical properties and performance of the algorithm were evaluated via simulation studies, and the results are promising. Additional simulations illustrate the importance of controlling for confounding variables during the clustering process, rather than after the clusters are determined. The algorithm is illustrated with data from the Cardiovascular Health Study. Although developed with a specific application in mind, the method is applicable to a wide range of problems.

Aged↗
PubMed2004

A dynamically growing self-organizing tree (DGSOT) for hierarchical clustering gene expression profiles.

MOTIVATION: The increasing use of microarray technologies is generating large amounts of data that must be processed in order to extract useful and rational fundamental patterns of gene expression. Hierarchical clustering technology is one method used to analyze gene expression data, but traditional hierarchical clustering algorithms suffer from several drawbacks (e.g. fixed topology structure; mis-clustered data which cannot be reevaluated). In this paper, we introduce a new hierarchical clustering algorithm that overcomes some of these drawbacks. RESULT: We propose a new tree-structure self-organizing neural network, called dynamically growing self-organizing tree (DGSOT) algorithm for hierarchical clustering. The DGSOT constructs a hierarchy from top to bottom by division. At each hierarchical level, the DGSOT optimizes the number of clusters, from which the proper hierarchical structure of the underlying dataset can be found. In addition, we propose a new cluster validation criterion based on the geometric property of the Voronoi partition of the dataset in order to find the proper number of clusters at each hierarchical level. This criterion uses the Minimum Spanning Tree (MST) concept of graph theory and is computationally inexpensive for large datasets. A K-level up distribution (KLD) mechanism, which increases the scope of data distribution in the hierarchy construction, was used to improve the clustering accuracy. The KLD mechanism allows the data misclustered in the early stages to be reevaluated at a later stage and increases the accuracy of the final clustering result. The clustering result of the DGSOT is easily displayed as a dendrogram for visualization. Based on a yeast cell cycle microarray expression dataset, we found that our algorithm extracts gene expression patterns at different levels. Furthermore, the biological functionality enrichment in the clusters is considerably high and the hierarchical structure of the clusters is more reasonable. AVAILABILITY: DGSOT is available upon request from the authors.

Algorithms↗
PubMed2005

Clustering protein sequences with a novel metric transformed from sequence similarity scores and sequence alignments with neural networks.

BACKGROUND: The sequencing of the human genome has enabled us to access a comprehensive list of genes (both experimental and predicted) for further analysis. While a majority of the approximately 30,000 known and predicted human coding genes are characterized and have been assigned at least one function, there remains a fair number of genes (about 12,000) for which no annotation has been made. The recent sequencing of other genomes has provided us with a huge amount of auxiliary sequence data which could help in the characterization of the human genes. Clustering these sequences into families is one of the first steps to perform comparative studies across several genomes. RESULTS: Here we report a novel clustering algorithm (CLUGEN) that has been used to cluster sequences of experimentally verified and predicted proteins from all sequenced genomes using a novel distance metric which is a neural network score between a pair of protein sequences. This distance metric is based on the pairwise sequence similarity score and the similarity between their domain structures. The distance metric is the probability that a pair of protein sequences are of the same Interpro family/domain, which facilitates the modelling of transitive homology closure to detect remote homologues. The hierarchical average clustering method is applied with the new distance metric. CONCLUSION: Benchmarking studies of our algorithm versus those reported in the literature shows that our algorithm provides clustering results with lower false positive and false negative rates. The clustering algorithm is applied to cluster several eukaryotic genomes and several dozens of prokaryotic genomes.

Algorithms↗
PubMed2001

Analysis of temporal gene expression profiles: clustering by simulated annealing and determining the optimal number of clusters.

MOTIVATION: Cluster analysis of genome-wide expression data from DNA microarray hybridization studies has proved to be a useful tool for identifying biologically relevant groupings of genes and samples. In the present paper, we focus on several important issues related to clustering algorithms that have not yet been fully studied. RESULTS: We describe a simple and robust algorithm for the clustering of temporal gene expression profiles that is based on the simulated annealing procedure. In general, this algorithm guarantees to eventually find the globally optimal distribution of genes over clusters. We introduce an iterative scheme that serves to evaluate quantitatively the optimal number of clusters for each specific data set. The scheme is based on standard approaches used in regular statistical tests. The basic idea is to organize the search of the optimal number of clusters simultaneously with the optimization of the distribution of genes over clusters. The efficiency of the proposed algorithm has been evaluated by means of a reverse engineering experiment, that is, a situation in which the correct distribution of genes over clusters is known a priori. The employment of this statistically rigorous test has shown that our algorithm places greater than 90% genes into correct clusters. Finally, the algorithm has been tested on real gene expression data (expression changes during yeast cell cycle) for which the fundamental patterns of gene expression and the assignment of genes to clusters are well understood from numerous previous studies.

Algorithms↗
PubMed2005

The nearest subclass classifier: a compromise between the nearest mean and nearest neighbor classifier.

We present the Nearest Subclass Classifier (NSC), which is a classification algorithm that unifies the flexibility of the nearest neighbor classifier with the robustness of the nearest mean classifier. The algorithm is based on the Maximum Variance Cluster algorithm and, as such, it belongs to the class of prototype-based classifiers. The variance constraint parameter of the cluster algorithm serves to regularize the classifier, that is, to prevent overfitting. With a low variance constraint value, the classifier turns into the nearest neighbor classifier and, with a high variance parameter, it becomes the nearest mean classifier with the respective properties. In other words, the number of prototypes ranges from the whole training set to only one per class. In the experiments, we compared the NSC with regard to its performance and data set compression ratio to several other prototype-based methods. On several data sets, the NSC performed similarly to the k-nearest neighbor classifier, which is a well-established classifier in many domains. Also concerning storage requirements and classification speed, the NSC has favorable properties, so it gives a good compromise between classification performance and efficiency.

Algorithms↗
PubMed1999

Clustering and detection of 5' splice sites of mRNA by k weight-matrices model.

We propose a novel method to detect 5' splice sites of eukaryotic mRNA. We have grouped the 5' splice splice sites into various classes. The clustered sites are represented by a set of PWMs. The clustering algorithm is similar to k-means clustering algorithm but the distance definition and the training score function were arranged. The clustered PWMs were applied to 5' splice site detection. The results showed an improvement in comparison with traditional single PWM. The result of the clusters suggests there are new motifs of 5' splice sites.

Algorithms↗
PubMed2005

Super paramagnetic clustering of protein sequences.

BACKGROUND: Detection of sequence homologues represents a challenging task that is important for the discovery of protein families and the reliable application of automatic annotation methods. The presence of domains in protein families of diverse function, inhomogeneity and different sizes of protein families create considerable difficulties for the application of published clustering methods. RESULTS: Our work analyses the Super Paramagnetic Clustering (SPC) and its extension, global SPC (gSPC) algorithm. These algorithms cluster input data based on a method that is analogous to the treatment of an inhomogeneous ferromagnet in physics. For the SwissProt and SCOP databases we show that the gSPC improves the specificity and sensitivity of clustering over the original SPC and Markov Cluster algorithm (TRIBE-MCL) up to 30%. The three algorithms provided similar results for the MIPS FunCat 1.3 annotation of four bacterial genomes, Bacillus subtilis, Helicobacter pylori, Listeria innocua and Listeria monocytogenes. However, the gSPC covered about 12% more sequences compared to the other methods. The SPC algorithm was programmed in house using C++ and it is available at http://mips.gsf.de/proj/spc. The FunCat annotation is available at http://mips.gsf.de. CONCLUSION: The gSPC calculated to a higher accuracy or covered a larger number of sequences than the TRIBE-MCL algorithm. Thus it is a useful approach for automatic detection of protein families and unsupervised annotation of full genomes.

Algorithms↗
PubMed2004

From co-expression to co-regulation: how many microarray experiments do we need?

BACKGROUND: Cluster analysis is often used to infer regulatory modules or biological function by associating unknown genes with other genes that have similar expression patterns and known regulatory elements or functions. However, clustering results may not have any biological relevance. RESULTS: We applied various clustering algorithms to microarray datasets with different sizes, and we evaluated the clustering results by determining the fraction of gene pairs from the same clusters that share at least one known common transcription factor. We used both yeast transcription factor databases (SCPD, YPD) and chromatin immunoprecipitation (ChIP) data to evaluate our clustering results. We showed that the ability to identify co-regulated genes from clustering results is strongly dependent on the number of microarray experiments used in cluster analysis and the accuracy of these associations plateaus at between 50 and 100 experiments on yeast data. Moreover, the model-based clustering algorithm MCLUST consistently outperforms more traditional methods in accurately assigning co-regulated genes to the same clusters on standardized data. CONCLUSIONS: Our results are consistent with respect to independent evaluation criteria that strengthen our confidence in our results. However, when one compares ChIP data to YPD, the false-negative rate is approximately 80% using the recommended p-value of 0.001. In addition, we showed that even with large numbers of experiments, the false-positive rate may exceed the true-positive rate. In particular, even when all experiments are included, the best results produce clusters with only a 28% true-positive rate using known gene transcription factor interactions.

Algorithms↗
PubMed2005

Clustering short time series gene expression data.

MOTIVATION: Time series expression experiments are used to study a wide range of biological systems. More than 80% of all time series expression datasets are short (8 time points or fewer). These datasets present unique challenges. On account of the large number of genes profiled (often tens of thousands) and the small number of time points many patterns are expected to arise at random. Most clustering algorithms are unable to distinguish between real and random patterns. RESULTS: We present an algorithm specifically designed for clustering short time series expression data. Our algorithm works by assigning genes to a predefined set of model profiles that capture the potential distinct patterns that can be expected from the experiment. We discuss how to obtain such a set of profiles and how to determine the significance of each of these profiles. Significant profiles are retained for further analysis and can be combined to form clusters. We tested our method on both simulated and real biological data. Using immune response data we show that our algorithm can correctly detect the temporal profile of relevant functional categories. Using Gene Ontology analysis we show that our algorithm outperforms both general clustering algorithms and algorithms designed specifically for clustering time series gene expression data. AVAILABILITY: Information on obtaining a Java implementation with a graphical user interface (GUI) is available from http://www.cs.cmu.edu/~jernst/st/ SUPPLEMENTARY INFORMATION: Available at http://www.cs.cmu.edu/~jernst/st/

Algorithms↗
PubMed2006

Optimal genotype determination in highly multiplexed SNP data.

High-throughput genotyping technologies that enable large association studies are already available. Tools for genotype determination starting from raw signal intensities need to be automated, robust, and flexible to provide optimal genotype determination given the specific requirements of a study. The key metrics describing the performance of a custom genotyping study are assay conversion, call rate, and genotype accuracy. These three metrics can be traded off against each other. Using the highly multiplexed Molecular Inversion Probe technology as an example, we describe a methodology for identifying the optimal trade-off. The methodology comprises: a robust clustering algorithm and assessment of a large number of data filter sets. The clustering algorithm allows for automatic genotype determination. Many different sets of filters are then applied to the clustered data, and performance metrics resulting from each filter set are calculated. These performance metrics relate to the power of a study and provide a framework to choose the most suitable filter set to the particular study.

Algorithms↗