Alkane isomers: presence in petroleum ether and complexity

The presence and absence of alkane isomers in petroleum and petroleum derivatives depend on the complexity of these structures. It was assumed that the more complex the structure is the less probable it is that that the molecule can be detected in any petroleum derivative. Complexity is a vague concept, which has not been defined in quantitative terms yet, and therefore there is no experimental method, which could be used to determine 'complexity'. Mass spectrometry and infrared spectroscopy in combination with gas chromatography were used to identify the various structural isomers of alkanes in petroleum ether. The isomers were categorised in quantitative terms by using topological indices and linear discriminant analysis. It was found that alkanes possessing a more complex, highly branched structure are less probable to be detected in petroleum ether than isomers with a simpler backbone structure. It was proposed that the experimental 'measure' of the complexity of isomer(i) should be proportional to 1/C(i), where C(i), denotes the concentration of isomer(i) in a (primary) petroleum derivative.