Dataset Information

Metabolite-based clustering and visualization of mass spectrometry data using one-dimensional self-organizing maps.

ABSTRACT:

Background

One of the goals of global metabolomic analysis is to identify metabolic markers that are hidden within a large background of data originating from high-throughput analytical measurements. Metabolite-based clustering is an unsupervised approach for marker identification based on grouping similar concentration profiles of putative metabolites. A major problem of this approach is that in general there is no prior information about an adequate number of clusters.

Results

We present an approach for data mining on metabolite intensity profiles as obtained from mass spectrometry measurements. We propose one-dimensional self-organizing maps for metabolite-based clustering and visualization of marker candidates. In a case study on the wound response of Arabidopsis thaliana, based on metabolite profile intensities from eight different experimental conditions, we show how the clustering and visualization capabilities can be used to identify relevant groups of markers.

Conclusion

Our specialized realization of self-organizing maps is well-suitable to gain insight into complex pattern variation in a large set of metabolite profiles. In comparison to other methods our visualization approach facilitates the identification of interesting groups of metabolites by means of a convenient overview on relevant intensity patterns. In particular, the visualization effectively supports researchers in analyzing many putative clusters when the true number of biologically meaningful groups is unknown.

SUBMITTER: Meinicke P

PROVIDER: S-EPMC2464586 | biostudies-literature | 2008 Jun

REPOSITORIES: biostudies-literature

ACCESS DATA

Publications

Metabolite-based clustering and visualization of mass spectrometry data using one-dimensional self-organizing maps.

Meinicke Peter P Lingner Thomas T Kaever Alexander A Feussner Kirstin K Göbel Cornelia C Feussner Ivo I Karlovsky Petr P Morgenstern Burkhard B

Algorithms for molecular biology : AMB 20080626

<h4>Background</h4>One of the goals of global metabolomic analysis is to identify metabolic markers that are hidden within a large background of data originating from high-throughput analytical measurements. Metabolite-based clustering is an unsupervised approach for marker identification based on grouping similar concentration profiles of putative metabolites. A major problem of this approach is that in general there is no prior information about an adequate number of clusters.<h4>Results</h4>W ...[more]

PMID: 18582365

Similar Datasets

Project description:Screen media usage, sleep time and socio-demographic features are related to adolescents' academic performance, but interrelations are little explored. This paper describes these interrelations and behavioral profiles clustered in low and high academic performance. A nationally representative sample of 3,095 Spanish adolescents, aged 12 to 18, was surveyed on 15 variables linked to the purpose of the study. A Self-Organizing Maps analysis established non-linear interrelationships among these variables and identified behavior patterns in subsequent cluster analyses. Topological interrelationships established from the 15 emerging maps indicated that boys used more passive videogames and computers for playing than girls, who tended to use mobile phones to communicate with others. Adolescents with the highest academic performance were the youngest. They slept more and spent less time using sedentary screen media when compared to those with the lowest performance, and they also showed topological relationships with higher socioeconomic status adolescents. Cluster 1 grouped boys who spent more than 5.5 hours daily using sedentary screen media. Their academic performance was low and they slept an average of 8 hours daily. Cluster 2 gathered girls with an excellent academic performance, who slept nearly 9 hours per day, and devoted less time daily to sedentary screen media. Academic performance was directly related to sleep time and socioeconomic status, but inversely related to overall sedentary screen media usage. Profiles from the two clusters were strongly differentiated by gender, age, sedentary screen media usage, sleep time and academic achievement. Girls with the highest academic results had a medium socioeconomic status in Cluster 2. Findings may contribute to establishing recommendations about the timing and duration of screen media usage in adolescents and appropriate sleep time needed to successfully meet the demands of school academics and to improve interventions targeting to affect behavioral change.

Project description:BackgroundParallel high-throughput microarray and sequencing experiments produce vast quantities of multidimensional data which must be arranged and analyzed in a concerted way. One approach to addressing this challenge is the machine learning technique known as self organizing maps (SOMs). SOMs enable a parallel sample- and gene-centered view of genomic data combined with strong visualization and second-level analysis capabilities. The paper aims at bridging the gap between the potency of SOM-machine learning to reduce dimension of high-dimensional data on one hand and practical applications with special emphasis on gene expression analysis on the other hand.ResultsThe method was applied to generate a SOM characterizing the whole genome expression profiles of 67 healthy human tissues selected from ten tissue categories (adipose, endocrine, homeostasis, digestion, exocrine, epithelium, sexual reproduction, muscle, immune system and nervous tissues). SOM mapping reduces the dimension of expression data from ten of thousands of genes to a few thousand metagenes, each representing a minicluster of co-regulated single genes. Tissue-specific and common properties shared between groups of tissues emerge as a handful of localized spots in the tissue maps collecting groups of co-regulated and co-expressed metagenes. The functional context of the spots was discovered using overrepresentation analysis with respect to pre-defined gene sets of known functional impact. We found that tissue related spots typically contain enriched populations of genes related to specific molecular processes in the respective tissue. Analysis techniques normally used at the gene-level such as two-way hierarchical clustering are better represented and provide better signal-to-noise ratios if applied to the metagenes. Metagene-based clustering analyses aggregate the tissues broadly into three clusters containing nervous, immune system and the remaining tissues.ConclusionsThe SOM technique provides a more intuitive and informative global view of the behavior of a few well-defined modules of correlated and differentially expressed genes than the separate discovery of the expression levels of hundreds or thousands of individual genes. The program is available as R-package 'oposSOM'.

Dataset Information

Metabolite-based clustering and visualization of mass spectrometry data using one-dimensional self-organizing maps.

Background

Results

Conclusion

Publications

Metabolite-based clustering and visualization of mass spectrometry data using one-dimensional self-organizing maps.

Similar Datasets

OmicsDI is part of the ELIXIR infrastructure

Tweets