This table will contain information about the 'Retention Time' (RT), Scan (number of spectrum), Match Score, Similarity, MS Purity, etc. The 'Molecule Match' table with the results will be displayed. Next click on the 'Calculate Molecule Match' button of the toolbar (or follow the menu 'Mass Analysis/Molecule Match/Calculate'). Just load your spectrum (TIC and MS) and paste the molecular structures into any page of the same document (or load whole spectral libraries by opening an sdf file). The applications of molecule match analysis include small molecule confirmation and metabolite identification.Limitations are few but include the requirement that the acquired spectra of the compounds being analyzed exhibit at least partial isotope clusters. The algorithm makes use of fast isotope cluster calculations and a sophisticated spectral matching technique. The constraints dialog allows the user to select one or more adducts/losses, specify ion polarity, and other parameters.
If no positive match, the structure it is taken as "Not found". The mass spectrum with the best match that returns a score above the preset threshold is taken as a positive match. The isotope cluster of each structure is computed and compared to each mass spectrum in the data set.
Molecule match analysis determines the possible presence of one or more given structures (or formulae) within a mass spectral data set.
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