Tabular method for obtaining empirical formulas from high resolution mass spectral data
Technical Report
·
OSTI ID:6805467
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, O, /sup 32/S, /sup 34/S) using the Kendrick mass scale (CH/sub 2/ = 14.0000 mass units), a minimum number of tables, based only on the decimal portion of the mass, were formed. With these tables and the exact mass of the ion, the atomic composition of an ion (C/sub n/H/sub 2n+x/N/sub a/O/sub b//sup 32/S/sub c//sup 34/S/sub d/) can be determined.
- Research Organization:
- Department of Energy, Laramie, Wyo. (USA). Laramie Energy Research Center
- OSTI ID:
- 6805467
- Report Number(s):
- LERC/RI-78/3
- Country of Publication:
- United States
- Language:
- English
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