| Summary: | 碩士 === 輔仁大學 === 數學系碩士班 === 105 === Liquid chromatography coupled with mass spectrometry (LC-MS) is one of the popular analytical tool for Metabolomics. Currently, most metabolite identification procedures for LC-MS based Metabolomics rely on tandem mass spectra (MS/MS) generated separately for peaks of interest identified from previous MS runs, and then compare them with MS/MS of known metabolites or standards in the databases. Such a procedure is time consuming and laborious. Preceding studies indicated that, in addition to precursors and isotopes, multimers, adducts, multiply charged ions, and fragments occupy a substantial proportion (40−80%) of the peaks in a MS spectrum. However, only precursors, isotopes, and adducts are commonly used for the identification. In this respect, we propose an identification tool for LC-MS based Metabolomics with automation capability. The tool can integrate quantitative results of different polarities so as to perform identification with the most peaks. It first groups peaks that may belong to the same metabolite based on abundance correlation across samples. Then, it deduces the metabolite mass and annotates the peaks with possible ion types in each peak group to reduce misidentifications. Finally, it performs MS/MS, characteristic fragment, and formula substructure matches to each peak group to identify the most possible metabolite from HMDB, MassBank, and PubChem. We believe that this tool can facilitate the development of Metabolomics. In addition, our tool also provides user-friendly and visualization interfaces for easy and effective usage.
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