A TABULAR METHOD FOR OBTAINING EMPIRICAL FORMULAS FROM HIGH RESOLUTION MASS SPECTRAL DATA

摘要

Processing of high-resolution mass spectral data produces a large number of exact masses of ions for which empirical formulas must be determined. Various methods to obtain empirical formulas from the exact masses are in use, but all methods either require extensive data processing and manipulation or lengthy tables to determine possible formulas. By considering organic ions that contain up to three heteroatoms (N, 0, 32 S, 34 S) using the Kendrick mass scale (CH2 = 14.0000 mass units), a minimum number of tables, based only on the decimal portion of the mass, were formed.