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Title: Proposed minimum reporting standards for chemical analysis

item SUMMER, L
item AMBERG, A
item BEALE, M
item BEGER, R
item DAYKIN, C
item -M.FAN, T
item FIEHN, O
item HARDY, N
item Harnly, James - Jim
item KOPKA, J
item LANE, A
item LINDON, J
item REILY, M
item THADEN, J
item VIANT, M

Submitted to: Metabolomics
Publication Type: Peer Reviewed Journal
Publication Acceptance Date: 7/27/2007
Publication Date: 9/12/2007
Citation: Summer, L., Amberg, A., Barrett, D., Beale, M., Beger, R., Daykin, C., -M.Fan, T., Fiehn, O., Goodacre, R., Griffin, J., Hankemeir, T., Hardy, N., Harnly, J.M., Higashi, R., Kopka, J., Lane, A., Lindon, J., Marriott, P., Nicholls, A., Reily, M., Thaden, J., Viant, M. 2007. Proposed minimum reporting standards for chemical analysis. Metabolomics. 3:211-221.

Interpretive Summary: Metabolomics, or functional genomics, is a new area of research that focuses on characterizing the metabolites of a tissue or organism. Metabolomics has also been called an inventory of small molecules. Analytically, metabolomics requires extraction, separation, detection, and identification of all molecules. In reality, identification of all molecules is not possible. Regardless, the result of the process is the creation of large data sets that have tremendous potential for future research and must be archived. This data can be more easily used if researchers establish minimum standards for acquisition, reporting, and archiving. This report proposes minimal standards for metabolomics data acquired by mass spectrometry and nuclear magnetic resonance spectroscopy. These standards will make metabolomics data more useful for all researchers.

Technical Abstract: There is a general consensus that supports the need for standardized reporting of metadata or information describing large-scale metabolomics and other functional genomics data sets. Reporting of standard metadata provides a biological and empirical context for the data, facilitates experimental replication, and enables the re-interrogation and comparison of the data by others. Accordingly, the Metabolomics Standards Initiative is building a general consensus concerning the minimum reporting standards for metabolomics experiments of which the Chemical Analysis Working Group (CAWG) is a member of this community effort. This article proposes the minimum reporting standards related to the chemical analysis aspects of metabolomics experiments including: sample preparation, experimental analysis, quality control, metabolite identification, and data pre-processing. These minimum standards currently focus mostly upon mass spectrometry and nuclear magnetic resonance spectroscopy due to the popularity of these techniques in metabolomics. However, additional input concerning other techniques is welcomed and can be provided via the CAWG on-line discussion forum at http://mis-working