Metabolomics Standards Workshop
August 1-2, 2005 Bethesda Hyatt Hotel Bethesda, MD
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Discussion Related to Metabolomics Standards Workshop

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ArMet - an Architecture for Metabolomics

ArMet is a framework for the description of plant metabolomics experiments and their results. As such it facilitates the development of systems for the storage and dissemination of plant metabolomics experimental data and provides a starting point for the development of community data standards for the metabolomics community, much as MIAME has done for the microarray community and Pedro and HUPO PSI are doing for the proteomics community.

 
ArrayTrack

ArrayTrack is developed by the FDA's National Center for toxicological Research. It is an integrated solution for managing, mining, and visualizing microarray gene expression data. The software is used in the U.S. FDA for supporting the pharmacogenomics data submission program and it is also freely available to the public. Currently, the functionality of ArrayTrack is expanded to accommodate the metabonomics data generated from NMR and MS. In the future, ArrayTrack will integrate genomic, proteomic and metabonomic data with data from public domains as well as data from conventional toxicological study to support the systems toxicology.

 
ChEBI

Chemical Entities of Biological Interest (ChEBI) is a freely available dictionary of small molecular entities. The term molecular entity encompasses any constitutionally or isotopically distinct atom, molecule, ion, ion pair, radical, radical ion, complex, conformer, etc., identifiable as a separately distinguishable entity. The molecular entities in question are either products of nature or synthetic products used to intervene in the processes of living organisms. ChEBI encompasses an ontological classification, whereby the relationships between molecular entities or classes of entities and their parents and/or children are specified. All data in the database is non-proprietary or is derived from a non-proprietary source. It is thus freely accessible and available to anyone. In addition, each data item is fully traceable and explicitly referenced to the original source/version.

 
 
GEO

The Gene Expression Omnibus is a high-throughput gene expression / molecular abundance data repository, as well as a curated, online resource for gene expression data browsing, query and retrieval. GEO became operational in July 2000.

 
 

Human Metabolome Project Database HMDB


This project will involve identifying, characterizing, and quantifying an estimated 1400 endogenous metabolites that can be found in urine, blood, CSF and white blood cells at concentrations greater than 1 micromolar.  The data and the compounds isolated, synthesized or purchased from this work will be used to create a freely available electronic database – called the human metabolite database (HMDB).  This database will provide structural and chemical information, in addition to providing human reference ranges.

 
 
LIPID MAPS

Sequencing of the human genome has opened the way and provided the impetus for building a comprehensive picture of a mammalian cell. Significant efforts are underway in the fields of genomics and proteomics to identify all genes and proteins in a given organism. The goal is a complete map of the genes, gene products and their interaction networks in a functioning cell. The next step in establishing a comprehensive picture of a cell will be to tie the cell's metabolome into the rapidly developing genomic and proteomic maps. A cell's metabolome, however, is such an enormous and complex entity that characterizing it can only be approached in sections. This consortium is now proposing to focus on the lipid section of the metabolome by developing an integrated metabolomic system capable of characterizing the global changes in lipid metabolites ("lipidomics"). Our consortium has developed a Lipid Metabolites and Pathways Strategy, termed LIPID MAPS, that applies a global integrated approach to the study of lipidomics.

 
 
Metabolomics Society

The mission of The Metabolomics Society, as listed in its Bye-Laws, shall be to promote the growth and development of the field of metabolomics internationally; to provide the opportunity for collaboration and association among the workers in that science and in related sciences and connections between academia, government and industry in the field of metabolomics; to provide opportunities for presentation of research achievements and creation of workshops, and to promote the publication of meritorious research in the field.

 
 
MetaboMeetings@EBI

The overall goals of this activity is two fold: firstly, to bring together existing groups approaching the standardization of metabolic investigations from different angles; secondly, to optimize synergy and avoid duplications by fostering interaction with standardization efforts in other _omics_ domains, such as the HUPO Proteomics Standardization Initiative (PSI, psidev.sourceforge.net), the Microarray Gene Expression Data Society (MGED, www.mged.org) and its Reporting Structure for Biological investigation (RSBI, www.mged.org/Workgroups/rsbi) group. When developing standards for data communication, the wider functional genomics context cannot be ignored; this _multi-omics_ approach to biology will significantly affect the structure and content of ontologies, file formats and reporting structures. Core biological descriptors need to be shared, as do descriptors relating to the design of investigations, sample generation and treatments. This requires extensive liaisons between communities that previously were only loosely connected, and will, as stated, heavily impact the structure and content of the relevant omics-based standards (being) developed by those communities. All those standards should stand alone, but should also function together to support functional genomics investigations.

 
 
METLIN

METLIN is a web-based data management system designed to assist in a broad array of metabolite research and metabolite identification by providing public access to its repository of current and comprehensive mass spectral metabolite data.

 
 
PubChem

PubChem contains the chemical structures of small organic molecules and information on their biological activities.  PubChem is intended to support the Molecular Libraries and Imaging component of the NIH Roadmap Initiative.  PubChem's chemical structure database may be searched on the basis of descriptive terms, chemical properties, and structural similarity. When possible, PubChem's chemical structure records are linked to other NCBI databases. These include the PubMed scientific literature database, for example, and NCBI's protein 3D structure database. PubChem also contains the results of high-throughput biological screening experiments.
 
 
Reactome

The Reactome project is a collaboration among Cold Spring Harbor Laboratory, The European Bioinformatics Institute, and The Gene Ontology Consortium to develop a curated resource of core pathways and reactions in human biology. The information in this database is authored by biological researchers with expertise in their field, maintained by the Reactome editorial staff, and cross-referenced with with PubMed, GO, and the sequence databases at NCBI, Ensembl and UniProt. It covers biological pathways ranging from the basic processes of metabolism to high-level processes such as hormonal signalling. While Reactome is targeted at human pathways, it also includes many individual biochemical reactions from non-human systems such as rat, mouse, fugu fish and zebra fish. Reactome supersedes an earlier project called The Genome Knowledgebase and incorporates all the information previously available in its predecessor.

 
 
Standard Metabolic Reporting Structure

The SMRS group aims to supply an open, community driven specification for the reporting of Metabonomic / Metabolomic experiments and a standard file transfer format for the data. The group maintains a Sourceforge project to coordinate the implementation of its recommendations.

 
 
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