Analytical Chemistry

• Fundamental analytical chemistry and signal processing
• Contaminant fingerprinting
• Oil hydrocarbon fingerprinting and forensics
• Process understanding
• Green chemistry

Fundamental analytical chemistry and signal processing

We design analytical platforms for high-throughput analysis and provide information on (in theory) all small organic compounds in samples.

Sample preparation should therefore be non-selective or with complementary selectivity such that the entire range of compound properties can be covered by few analytical platforms. This is a very challenging task as the exact composition of any field sample is unknown and complex.

We focus on the multidimensional chromatographic platforms GC×GC-TOFMS and LC×LC-high resolution-TOFMS that provide 3D data (e.g., rt1 × rt2 × m/z) for each sample. We have custom-built these platforms that represent the ideal combination for chemical fingerprinting due to their complementarity and large individual compound coverage. We aim to find column combinations that provide the most orthogonal separations (i.e., providing different relative retention times for the same compounds). The testing of novel phase chemistries such as the polar ionic liquid columns for GC is of special interest to develop GC×GC separations with high peak capacity. For LC and LC×LC separations, we combine the hydrophobic subtraction model and the linear solvent strength model with laboratory trials to predict and test combinations and gradients that provide the most orthogonal separations.

For each application, we construct custom-made signal processing procedures. We develop generic functions for import and cropping of different types of analytical data and develop new strategies for feature detection and pixel-based analysis of multidimensional data. We work on solving the problems that arise for multidimensional separation systems such as retention time shifts in multiple dimensions, complex baselines and the very large number of variables compared to samples.

We develop new scaling procedures using the analytical variation of each signal in replicate analyses to reduce the importance of non-chemical information and allow robust modelling of data with many more variables than samples. To do this, we also exploit the structure of data (sample × rt1 × rt2 × m/z) by employing multi-way models such as PARAFAC that can resolve and quantify even grossly overlapping peaks.

Contaminant fingerprinting

Fundamentals

We address the complexity of pollution and work on developing a new concept for chemical analysis of mixtures of contaminants. We aim to change environmental monitoring by integrating chemistry, analytical sciences and mathematics in a new environmental –omics concept. To do this we (1) establish sets of analytical platforms and protocols that can provide complementary and exhaustive contaminant fingerprints; (2) develop new tools to handle and process complex data from cutting-edge analytical instrumentation; (3) develop new mathematical tools for extraction and visualisation of relevant information from these complex data sets; (4) apply this new concept for analysis of complex mixtures of contaminants to sets of laboratory and field samples. We work on linking these contaminant fingerprints to toxicological endpoints to allow for detection and identification of the main contributors to the toxicity of environmental samples.

Polar oil compounds and oil transformation products

Alkyl-substituted polycyclic aromatic hydrocarbons (alkylated PAHs) are organic pollutants ubiquitous in the soil environment. Elevated concentrations are found at sites where oil related products have been handled or spilled. In soils, alkylated PAHs are degraded by soil microorganisms to metabolites that possess physical and chemical properties different from their parent compounds; often the metabolites are much more water soluble. In marine sediments, filter and deposit feeders such as echinoderms, bivalves, oligochaetes, and polychaetes irrigates and bioturbates the sediment resulting in high oxygenation of the sediment. We aim to identify metabolites of alkylated PAHs produced by a common non-ligninolytic soil fungus, Cunninghamella elegans, soil and sediment bacteria, and macrofauna (polychaetes and earthworms) and to assess the fate (e.g., potential mobility) and effects of these metabolites.

The overall objective is to determine whether alkylated polar oil compounds (e.g., N, S and O containing polycyclic aromatic compounds) and PAH metabolites represents new and emerging contaminants.

Oil hydrocarbon fingerprinting

Tiered approaches for oil spill fingerprinting have evolved rapidly since the 1990s and rely on chemometric data processing. Chemometrics provides a large number of tools for pattern recognition, calibration, and classification that can increase the speed and the objectivity of the analysis and allow for more extensive use of the available data in this field.

However, although the chemometric literature is extensive, it does not focus on practical issues that are relevant to oil spill fingerprinting.

We have pioneered novel methods for multivariate oil hydrocarbon fingerprinting using one-dimensional chromatography with mass spectrometry detection, and excitation-emission fluorescence spectroscopy combined with multivariate statistical modelling. We are currently developing new and more comprehensive oil hydrocarbon fingerprinting strategies based on multidimensional chromatography data and apply these methods for environmental oil spill fingerprinting, oil-source correlation, and to understand industrial processes (effects of different catalyst on oil composition).

We also apply the fingerprinting techniques to assess the effects of bioremediation strategies, natural attenuation, and to distinguish the effects from different weathering processes. We work on a range of projects together with international collaborators from Brazil, Iran, Canada, Germany, and The Netherlands. Specifically, we work a lot in the arctic region to determine the potential for microbial degradation of crude oil in the marine environment of Greenland in case of a future oil spill related to drilling or transport activities in the area.

• SHEAINE: AAK transition from bulk to ingredient supplier: linking shea kernel life cycle and oil quality
• VANDALF: Linking of Chemical and Toxicological Fingerprints: A new method to prioritize monitoring and regulation of pollutants in water
• The MATRIX: Microbiome Assisted Triticum Resilience In X-dimensions
• PACsMCE: Occurrence and effects of alkylated, substituted and heterocyclic PACs in marine coastal ecosystems
• ToxiTrace: A chromatographic bioassay for tracing toxicant removal in water treatment
• D4RUNOFF: Data driven implementation of hybrid nature based solutions for preventing and managing diffuse pollution from urban water runoff
• PARC: Partnership for the Assessment of Risks from Chemicals
• PESTICID – Næste generation fingeraftryk-metode til måling af miljøfremmede stoffer i drikkevand
• HyProFuel: Hydroprocessing sustainable fuels for aviation and heavy transport
• Contaminomics: Chemical and toxicological fingerprinting infrastructure
• Support for developing and drafting technical guidelines on PFAS substances under the recast Drinking Water Directive
• COMPAQT: Coexistence of marine aquaculture, natural harvesting and boat traffic by the coast – PAC pollution risks and solutions
• AquaPlexus: The new technology to ensure high-quality groundwater and drinking water for the future
• HOFOR target and nontarget analyses of water samples
• PhD project: See the forest beyond the tall trees: boosting the quality of peak annotation for non-target analysis in metabolomics
• ARAGORN: Achieving Remediation And GOverning Restoration of contaminated soils Now

• Research Center for Advanced Analytical Chemistry

• Haldor Topsøe
• Chr. Hansen
• Eurofins
• Novozymes
• MS-Omics
• Maersk
• Moe-Seacon
• KMC Nordhavn
• Dong Energy
• AAK
• Region Hovedstaden
• Niras
• Waters
• Agilent Technologies
• Beredskabsstyrelsen
• Rigspolitiet