UNSPECIFIED. (1991) SIMULATION OF ISOTOPIC PEAK PATTERNS FOR HIGH-MASS OLIGOMERS AND POLYNUCLIDIC TRANSITION-METAL SALTS. AUSTRALIAN JOURNAL OF CHEMISTRY, 44 (6). pp. 799-807. ISSN 0004-9425

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Abstract

An algorithm has been developed for rapidly and accurately simulating isotopic peak patterns of such diverse substances as mid- to high-mass-range peptides, e.g. bovine insulin (C254H377N65O75S6) and ribonuclease (C587H909N171O197S12), large polymerized hydrocarbons such as the styrene oligomer (C804H810), and polynuclidic transition-metal salts such as caesium tetrathiotungstate(VI) (Cs2WS4). The program requires less than 4 kb of random access memory (RAM); it is rapid, and not restricted by the size of the molecule ion. To calculate the experimentally observed peaks of bovine insulin within 2% error required 30 s on an IBM PC-XT 286 microcomputer fitted with a math coprocessor; similarly, all peaks of the styrene oligomer took 68 s on a Commodore 10-II personal computer. A fully documented, highly compact, version of the algorithm is available in either Fortran-77 or GW-Basic.

Item Type:	Journal Article
Subjects:	Q Science > QD Chemistry
Journal or Publication Title:	AUSTRALIAN JOURNAL OF CHEMISTRY
Publisher:	C S I R O PUBLICATIONS
ISSN:	0004-9425
Date:	1991
Volume:	44
Number:	6
Number of Pages:	9
Page Range:	pp. 799-807
Publication Status:	Published
URI:	http://wrap.warwick.ac.uk/id/eprint/22672

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