METLIN

The METLIN Metabolite and Chemical Entity Database^[1][2][3] is the largest repository of experimental tandem mass spectrometry^[4] and neutral loss^[5] data acquired from standards. The tandem mass spectrometry data on over 930,000 molecular standards (as of December, 2023)^{[6][7][8][9][10]} is provided to facilitate the identification of chemical entities from tandem mass spectrometry experiments. In addition to the identification of known molecules, it is also useful for identifying unknowns^[3] using its similarity searching technology.^[11] All tandem mass spectrometry data comes from the experimental analysis of standards at multiple collision energies and in both positive and negative ionization modes.

METLIN

Constantly evolving

Since its initial implementation in the early 2000s,^[2] the freely available METLIN website has collected comments and suggestions for improvements from users in the biotechnology, pharmaceutical and academic communities ultimately resulting in functionally useful technology for metabolomics as well as hundreds of thousands of other molecular entities.^[7] The METLIN interface allows researchers to readily search the database and characterize metabolites and other compounds through features such as accurate mass, single and multiple fragment searching, neutral loss and full spectrum search capabilities. The similarity searching feature introduced in 2008^[11] was designed to expedite the identification process of unknown molecules.

Also, METLIN has been used to create a novel

The METLIN database is implemented in the cloud to enable users throughout the world.[7]^[12] In addition to expanding the tandem mass spectrometry database, METLIN is designed to search tandem mass spectrometry data, precursor mass, chemical formulas, compound names among other search capabilities. METLIN has also been implemented with cognitive computing applications.^[14] The tandem MS high-resolution ESI-QTOF MS/MS data on now over 930,000 distinct chemical entities, includes mass spectral collision-induced dissociation data at four different collision energies, in both positive and negative ionization modes.^[7][9][15]

References