Prediction of Temperature-Programmed Retention Indexes for Polynuclear Aromatic Hydrocarbons in Gas Chromatography
作者： Agneta. Bemgard , Anders. Colmsjoe , Kent. Wrangskog
DOI: 10.1021/AC00095A027
关键词:
摘要: The objective of this study was to relate temperatureprogrammed GC retention indexes nonsubstituted PAHs with calculated molecular properties. Prediction made by use a partial least squares regression equation using the descriptors, i.e., first-order valence connectivity, ionization potential, length, height, and quadrupole moment. Retention index predictabitity studied respect individual weight ranges. Pericondensed were more accurately predicted (RMS=1.6 units (iu) or coefficient variation 0.31%) than catacondensed (RMS=5.8 iu 1.1%) descriptor set employed
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