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- Hill, Dennis W., et al. Show all 4 Authors
- Analytical chemistry 2018 v.90 no.21 pp. 12752-12760
- algorithms; databases; dissociation; electrospray ionization mass spectrometry; humans; isomers; liquid chromatography; metabolites; metabolomics; neural networks; pipelines; tandem mass spectrometry
- ... Liquid chromatography coupled with electrospray ionization tandem mass spectrometry (LC-ESI-MS/MS) is a major analytical technique used for nontargeted identification of metabolites in biological fluids. Typically, in LC-ESI-MS/MS based database assisted structure elucidation pipelines, the exact mass of an unknown compound is used to mine a chemical structure database to acquire an initial set of ...
- Wolan, Dennis W., et al. Show all 14 Authors
- Analytical chemistry 2018 v.90 no.5 pp. 3156-3164
- algorithms; amino acids; carbohydrates; databases; ions; isotope labeling; lipids; metabolites; microorganisms; peptides; reference standards; stable isotopes; tandem mass spectrometry; toxins
- ... METLIN originated as a database to characterize known metabolites and has since expanded into a technology platform for the identification of known and unknown metabolites and other chemical entities. Through this effort it has become a comprehensive resource containing over 1 million molecules including lipids, amino acids, carbohydrates, toxins, small peptides, and natural products, among other ...