DETERMINATION OF ISOTOPE CLUSTER PATTERNS IN MASS-SPECTRA OF GC-MS ANALYSES BY A CHEMOMETRIC DETECTOR

被引：5
作者：
JURASEK, P
SLIMAK, M
KOSIK, M
机构：
[1] Faculty of Chemical Technology, Slovak Technical University, Bratislava, 812 37
来源：
MIKROCHIMICA ACTA | 1993年 / 110卷 / 4-6期
关键词：
CHEMOMETRIC DETECTOR; GAS-CHROMATOGRAPHY MASS-SPECTROMETRY; AUTOMATION; CHLORINE; PROGRAM;
D O I：
10.1007/BF01245097
中图分类号：
O65 [分析化学];
学科分类号：
070302 ; 081704 ;
摘要：
The computer program ISODET recognizes isotope cluster patterns in the mass spectra of the GC-MS analysis of atoms of chlorine, bromine, sulphur and chlorine/bromine combinations. The decision parameters used in the algorithm of the method were calculated by treating 2,535 mass spectra from the NBS database. The result of the analysis is a graphic output (isotope cluster chromatograms) and tabulated output. The applicability and the reliability of the isotope detector and the mode of using the input program parameters are discussed. The reliability of the correct recognition of isotope clusters evaluated by means of the spectra from the NBS database was 92% for chlorinated and brominated compounds but only 51% for sulphur containing compounds.
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页码：133 / 142
页数：10
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