Chemometrics as a tool to analyse complex chemical mixtures: environmental forensics and fate of oil spills

Abstract

Chemical characterisation of contaminant mixtures is important for environmental forensics and risk assessment. The great challenge in future research lies in developing suitable, rapid, reliable and objective methods for analysis of the composition of complex chemical mixtures. This thesis describes the development of such methods for assessing the identity (chemical fingerprinting) and fate (e.g. biodegradation) of petroleum hydrocarbon mixtures. The methods comply with the general concept that suitable methods must be rapid and inexpensive, objective with limited human intervention and at the same time must consider a substantial fraction of compounds in the complex mixture. A combination of a) limited sample preparation, b) rapid chemical screening analysis, c) fast and semi-automatic pre-processing, d) comprehensive multivariate statistical data analysis and e) objective data evaluation was used throughout the thesis.