Computer processing of mass-spectral data. Part V. Assignment of formulas to experimental masses. Representative databases for program FZM

Technical Report · Tue Feb 01 04:00:00 EST 1983

OSTI ID:6497845

Chung, K C; Hwang, C S; Scheppele, S E

Program FZM assigns formulas to masses using databases generated with respect to the /sup 14/CH/sub 2/, /sup 50/CF/sub 2/, /sup 82/CCl/sub 2/, and /sup 170/Cbr/sub 2/ homologous-unit (Dendrick) mass Scales by program DBG. Each database consists of formula codes and fractional Kendrick masses grouped into 14 nominal-mass Z series tables. The formula codes in each table are arranged in order of decreasing fractional mass. In order to verify correct implementation of programs DBG and FZM and to allow manual application of the formula-assignment process, a database is reproduced for each homologous unit. The input parameters to program DBG required to generate each database are listed. The process of determining the formulas whose masses lie within a region 2 delta about the experimental mass is illustrated for each database.

• Research Organization: Department of Energy, Bartlesville, OK (USA). Bartlesville Energy Technology Center; Oklahoma State Univ., Stillwater (USA). Dept. of Chemistry
• OSTI ID: 6497845
• Report Number(s): DOE/BETC/RI-82/3; ON: DE83006921
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400104 -- Spectral Procedures-- (-1987)
400301* -- Organic Chemistry-- Chemical & Physicochemical Properties-- (-1987)
ALGORITHMS
ALKANES
BROMINATED ALIPHATIC HYDROCARBONS
CHLORINATED ALIPHATIC HYDROCARBONS
COMPUTER CALCULATIONS
DATA PROCESSING
FLUORINATED ALIPHATIC HYDROCARBONS
HALOGENATED ALIPHATIC HYDROCARBONS
HYDROCARBONS
MASS SPECTRA
MASS SPECTROSCOPY
MATHEMATICAL LOGIC
ORGANIC BROMINE COMPOUNDS
ORGANIC CHLORINE COMPOUNDS
ORGANIC COMPOUNDS
ORGANIC FLUORINE COMPOUNDS
ORGANIC HALOGEN COMPOUNDS
PROCESSING
SPECTRA
SPECTROSCOPY