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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 January 2024) [33] [36] is provided to facilitate the identification of chemical entities from tandem mass spectrometry experiments. [37] In addition to the identification of known molecules it is also useful for identifying unknowns using its similarity searching ...
Web-based mass spectral database that comprises a collection of high and low resolution tandem mass spectrometry data acquired under a number of experimental conditions. MZmine Open source: An open-source software for mass spectrometry data processing, with the main focus on LC-MS data. OmicsHub Proteomics
The PRIDE (PRoteomics IDEntifications database) is a public data repository of mass spectrometry-based proteomics data, and is maintained by the European Bioinformatics Institute as part of the Proteomics Team. [1]
The Analytical Data Interchange Format for Mass Spectrometry is a format for exchanging data. Many mass spectrometry software packages can read or write ANDI files. ANDI is specified in the ASTM E1947 Standard. [4] ANDI is based on netCDF which is a software tool library for writing and reading data files.
The name is an akronym resulting from this original purpose: Sum formula Identification by Ranking Isotope patterns Using mass Spectrometry. In 2008 the group introduced the concept of fragmentation trees [2] for identification of the molecular formula based on fragmentation mass spectrometry data, also called tandem MS or MS2 data.
[1] [2] Mass spectra is a plot of relative abundance against mass-to-charge ratio. It is commonly used for the identification of organic compounds from electron ionization mass spectrometry. [3] [4] Organic chemists obtain mass spectra of chemical compounds as part of structure elucidation and the analysis is part of many organic chemistry ...
Sequest (often stylized as SEQUEST) is a tandem mass spectrometry data analysis program used for protein identification. [1] Sequest identifies collections of tandem mass spectra to peptide sequences that have been generated from databases of protein sequences.
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