- MycompoundID.org is a web-based resource for identification of compounds of interest based on chemical properties of a molecule, such as accurate mass and fragment ion spectral pattern generated by mass spectrometry (MS).
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- MS Search. This program allows a user to search a query mass to generate a list of possible matches with the metabolites in an evidence-based metabolome library (EML). This library is composed of 8,021 known human endogenous metabolites and their predicted metabolic products (375,809 compounds from one metabolic reaction and 10,583,901 from two reactions).
- MS/MS Search. This program allows a user to search one experimental MS/MS spectrum or a batch of MS/MS spectra against a library of predicted MS/MS spectra of all the MCID metabolites (i.e., 8,021 existing human metabolites and 375,809 predicted human metabolites with one reaction). Using this program, one of the top 3 matches from a MS/MS spectrum with a fit score of greater than 0.700 (out of 1.000) is most likely a correct structure.
- PEP Search. This program allows a user to search the MS/MS spectra of both unlabeled and dimethyl labeled peptides to identify and confirm amino acid sequences of di/tripeptides. It also allows a user to search the MS/MS spectrum of an unlabeled peptide to generate a list of possible sequence matches.
- CIL LC-MS. It contains a suite of programs for processing and searching MS data generated by chemical isotope labeling MS.
- M-RT-MS/MS Search. It contains search program to search any one, two or all three parameters (mass, retention time and MS/MS spectrum) against the labeled standards library for possible match.
- Future releases of the MyCompoundID program will include additional functionalities, such as the use of an expanded compound database and an MS/MS database as well as enabling spectral interpretation and searching tools. The ultimate goal of this work is to provide users a means of exploring mass spectrometric data, chemical and biochemical information, and informatics tools for rapid compound identification.