Bibliographic Description
Combination of GC-MS and Chemometrics for the
Analysis of Compounds in Complex Environmental Samples
Tobias Kind
University of Leipzig, Dissertation
129 P., 180 Lit., 83 Fig., 21 Tab.
Gas chromatography coupled with mass selective detection (GC-MS) is one of the most
powerful hyphenated techniques for the analysis of complex environmental samples. The
steady increase in new chemicals released to the environment demands new and improved
analytical methods for the identification of ecotoxicologically relevant compounds. Therefore,
new chemometric methods for GC-MS data evaluation will be presented in this work. These
methods of qualitative GC-MS analysis were developed, validated and applied using
environmental samples.
Experimental data was obtained from sediment extracts and polluted river water. Dialysates
from semipermeable membrane devices (SPMDs), deployed in the strongly polluted
Spittelwasser Creek (near Bitterfeld), were fractionated by flash chromatography. This simple
pre-fractionation procedure allowed a fast GC-MS screening analysis for water soluble and
bioavailable pollutants from running water.
The development of the new chemometric methods was mainly focused on a structured
approach to GC-MS data analysis and on a systematization of these methods. The AMDIS
software program, used for the deconvolution of mass spectra, played an important role in this
study. The intelligent linking of several compound databases and chemical structure databases
with AMDIS is vital for fast access to complete profiles (including physico-chemical
properties, sources of chemicals and toxicity data) of the respective substances. A new
approach was developed for metabolite analysis and identification. Metabolite databases and
metabolite expert systems are coupled with AMDIS and the mass spectral search program.
This lead to the identification of 15 DDT-metabolites in the SPMD samples. For an improved
identification of substances, different expert systems w