A Metabolite Mass Spectral Database

Endogenous metabolites have gained increasing interest over the past 5 years largely for their implications in diagnostic and pharmaceutical biomarker discovery. METLIN (http://metlin. scripps.edu), a freely accessible web-based data repository, has been developed to assist in a broad array of metabolite research and to facilitate metabolite identification through mass analysis. METLIN includes an annotated list of known metabolite structural information that is easily cross-correlated with its catalogue of high-resolution Fourier transform mass spectrometry (FTMS) spectra, tandem mass spectrometry (MS/MS) spectra, and LC/MS data.

[1]  D. Chace.  Mass spectrometry in the clinical laboratory. , 2001, Chemical reviews.

[2]  S. Hill,et al.  Profiling degradants of paclitaxel using liquid chromatography-mass spectrometry and liquid chromatography-tandem mass spectrometry substructural techniques. , 1997, Journal of chromatography. B, Biomedical sciences and applications.

[3]  J Bruce German,et al.  Toward the implementation of metabolomic assessments of human health and nutrition. , 2002, Current opinion in biotechnology.

[4]  T. Rejtar,et al.  A universal denoising and peak picking algorithm for LC-MS based on matched filtration in the chromatographic time domain. , 2003, Analytical chemistry.

[5]  T. Baillie,et al.  Integration of knowledge-based metabolic predictions with liquid chromatography data-dependent tandem mass spectrometry for drug metabolism studies: application to studies on the biotransformation of indinavir. , 2004, Analytical chemistry.

[6]  J. Kopka,et al.  Construction and application of a mass spectral and retention time index database generated from plant GC/EI-TOF-MS metabolite profiles. , 2003, Phytochemistry.

[7]  R. Takors,et al.  Metabolomics: quantification of intracellular metabolite dynamics. , 2002, Biomolecular engineering.

[8]  Michael Y. Galperin.  The Molecular Biology Database Collection: 2005 update , 2004, Nucleic Acids Res..

[9]  Karl-Heinz Engel,et al.  A methodology for automated comparative analysis of metabolite profiling data , 2003 .

[10]  David Botstein,et al.  The Stanford Microarray Database , 2001, Nucleic Acids Res..

[11]  E Holmes,et al.  Accelerated toxicity screening using NMR and pattern recognition-based methods. , 2000, Current opinion in drug discovery & development.

[12]  Elaine Holmes,et al.  Metabonomic applications in toxicity screening and disease diagnosis. , 2002, Current topics in medicinal chemistry.

[13]  T. Ebbels,et al.  NMR-based metabonomic toxicity classification: hierarchical cluster analysis and k-nearest-neighbour approaches , 2003 .

[14]  Michael Y. Galperin,et al.  The Molecular Biology Database Collection: 2004 update , 2004, Nucleic Acids Res..

[15]  Pedro Mendes,et al.  Emerging bioinformatics for the metabolome , 2002, Briefings Bioinform..

[16]  Brian D Athey,et al.  Guidelines for incorporating non-perfectly matched oligonucleotides into target-specific hybridization probes for a DNA microarray. , 2004, Nucleic acids research.

[17]  H. Brown,et al.  Computational lipidomics: a multiplexed analysis of dynamic changes in membrane lipid composition during signal transduction. , 2004, Molecular pharmacology.

[18]  Gregory D. Schuler,et al.  Database resources of the National Center for Biotechnology Information: update , 2004, Nucleic acids research.

[19]  E. Gelpí.  Biomedical and biochemical applications of liquid chromatography-mass spectrometry. , 1995, Journal of chromatography. A.

[20]  E Holmes,et al.  Metabonomic characterization of genetic variations in toxicological and metabolic responses using probabilistic neural networks. , 2001, Chemical research in toxicology.

[21]  Peter R. Baker,et al.  Role of accurate mass measurement (+/- 10 ppm) in protein identification strategies employing MS or MS/MS and database searching. , 1999, Analytical chemistry.

[22]  C. A. Hastings,et al.  New algorithms for processing and peak detection in liquid chromatography/mass spectrometry data. , 2002, Rapid communications in mass spectrometry : RCM.

[23]  J. German,et al.  Personal metabolomics as a next generation nutritional assessment. , 2003, The Journal of nutrition.

[24]  Timothy M. D. Ebbels,et al.  Toxicity classification from metabonomic data using a density superposition approach: ‘CLOUDS’ , 2003 .

[25]  S. Gruvberger,et al.  BioArray Software Environment (BASE): a platform for comprehensive management and analysis of microarray data , 2002, Genome Biology.