Computer processing of mass-spectral data. Part III. Assignment of formulas to experimental masses. Algorithms and structures of programs DBG, FZM, and FZMIN
Technical Report
·
OSTI ID:6645888
A computer method for the assignment of formulas to experimental masses has been developed. Programs FZM, DBG and FZMIN are the main programs controlling the procedures for processing the exprerimental masses. The main purpose of this document is to describe the development of these programs and the associated alborithms. Program FZM assigns formulas to the experimental masses using a pregenerated database. A database is generated by program DBG with respect to one of the homologous units CH/sub 2/, CF/sub 2/, CCl/sub 2/, or CBr/sub 2/ using a formula-acceptability-criterion-based bound and branched combinatorial algorithm as part of the formula-assignment process. Program FZM calculates the correct mass number of a species from its experimental mass on the appropriate Kendrick-mass scale and the truncating factor calculated by program DBG for the current database in order to locate the correct database table. The homologous-unit-mass-scale fractional masses in this table which lie within the user-specified region about the experimental Kendrick fractional mass are retrieved using a binary and linear search algorithm. The formula codes associated with these fractional masses are decoded. Program FZMIN admits on-line acquired mass spectral data to program FZM or remote execution.
- Research Organization:
- Department of Energy, Bartlesville, OK (USA). Bartlesville Energy Technology Center; Oklahoma State Univ., Stillwater (USA)
- OSTI ID:
- 6645888
- Report Number(s):
- DOE/BETC/RI-82/1; ON: DE83004163
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400104 -- Spectral Procedures-- (-1987)
400301* -- Organic Chemistry-- Chemical & Physicochemical Properties-- (-1987)
ALGORITHMS
COMPUTER CALCULATIONS
DATA PROCESSING
HYDROCARBONS
MASS SPECTRA
MASS SPECTROSCOPY
MATHEMATICAL LOGIC
ORGANIC BROMINE COMPOUNDS
ORGANIC CHLORINE COMPOUNDS
ORGANIC COMPOUNDS
ORGANIC FLUORINE COMPOUNDS
ORGANIC HALOGEN COMPOUNDS
PROCESSING
SPECTRA
SPECTROSCOPY
400104 -- Spectral Procedures-- (-1987)
400301* -- Organic Chemistry-- Chemical & Physicochemical Properties-- (-1987)
ALGORITHMS
COMPUTER CALCULATIONS
DATA PROCESSING
HYDROCARBONS
MASS SPECTRA
MASS SPECTROSCOPY
MATHEMATICAL LOGIC
ORGANIC BROMINE COMPOUNDS
ORGANIC CHLORINE COMPOUNDS
ORGANIC COMPOUNDS
ORGANIC FLUORINE COMPOUNDS
ORGANIC HALOGEN COMPOUNDS
PROCESSING
SPECTRA
SPECTROSCOPY