Mass spectrometric analytical services and research activities to support coal-liquid characterization research. Quarterly report, June 9--September 30, 1977
The purpose of this programming project is to assign automatically reasonable molecular formulas to experimental masses obtained from high-resolution mass spectra. The program developed reads experimental carbon-12 masses, converts them to corresponding Kendrick masses, and assigns a set of reasonable molecular formulas to each Kendrick mass within a given tolerance. The computational methods to do this are based on the tables previously developed by Guffey and Weber. The methods used to search these tables and generate the corresponding molecular formulas are discussed. This program is organized now so that it is resident on a disk pack on the IBM 370/158. Data entry may be from cards or from ket-to-disk data entry (TSO) terminal. This program is being used to process data acquired from the CEC 21-110B mass spectrometer. The development of this program will be continued to increase its analytical capabilities and to increase its ease of use. Acquisition of high-resolution mass spectral data for 12 fractions obtained from separation of a Canadian Tar Oil Sand sample has been continued.
- Research Organization:
- Oklahoma State Univ., Stillwater (USA). Dept. of Chemistry
- Sponsoring Organization:
- US Energy Research and Development Administration (ERDA)
- OSTI ID:
- 5232228
- Report Number(s):
- BERC-0020-9
- Country of Publication:
- United States
- Language:
- English
Similar Records
Characterization of coal-derived liquids and other fossil fuel related materials employing mass spectrometry. Quarterly report, September 29, 1977--December 29, 1977
Characterization of coal-derived liquids and other fossil fuel related materials employing mass spectroscopy. Quarterly report, December 30, 1976--March 29, 1977. [16 refs]
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
·
Sun Jan 15 23:00:00 EST 1978
·
OSTI ID:7016888
Characterization of coal-derived liquids and other fossil fuel related materials employing mass spectroscopy. Quarterly report, December 30, 1976--March 29, 1977. [16 refs]
Technical Report
·
Tue Apr 12 23:00:00 EST 1977
·
OSTI ID:7221325
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
·
Tue Nov 30 23:00:00 EST 1982
·
OSTI ID:6645888
Related Subjects
01 COAL, LIGNITE, AND PEAT
010405* -- Coal
Lignite
& Peat-- Hydrogenation & Liquefaction
04 OIL SHALES AND TAR SANDS
040500 -- Oil Shales & Tar Sands-- Properties & Composition
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400104 -- Spectral Procedures-- (-1987)
BITUMENS
COAL LIQUEFACTION
COAL LIQUIDS
COMPUTER CALCULATIONS
LIQUEFACTION
MASS SPECTROSCOPY
ORGANIC COMPOUNDS
OTHER ORGANIC COMPOUNDS
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010405* -- Coal
Lignite
& Peat-- Hydrogenation & Liquefaction
04 OIL SHALES AND TAR SANDS
040500 -- Oil Shales & Tar Sands-- Properties & Composition
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400104 -- Spectral Procedures-- (-1987)
BITUMENS
COAL LIQUEFACTION
COAL LIQUIDS
COMPUTER CALCULATIONS
LIQUEFACTION
MASS SPECTROSCOPY
ORGANIC COMPOUNDS
OTHER ORGANIC COMPOUNDS
SPECTROSCOPY
TAR