System and method for the care of the mass spectra libraries

摘要

Systems and methods for the care of the mass spectra libraries. In general, provided that the systems and methods (a) a derived experimentally mass spectrum of a compound of interest; (b) identifying a peak in the mass spectrum, one of the experimental m / z - value (mass / charge - value) for a ions fragment of the compound; (c) from the mass spectrum any peak removal, which is not of interest corresponds to the connection; and (d) the experimental m / z - value for the in the case of step (b) identified peak as a function of the calculated theoretical m / z - value for the ions to fragment replace.