title: Advanced scripting for the automated profiling of two-dimensional gas chromatography-time-of-flight mass spectrometry data from combustion aerosol.
abstract: Multidimensional gas chromatography is an appropriate tool for the non-targeted and comprehensive characterisation of complex samples generated from combustion processes. Particulate matter (PM) emission is composed of a large number of compounds, including condensed semi-volatile organic compounds (SVOCs). However, the complex amount of information gained from such comprehensive techniques is associated with difficult and time-consuming data analysis. Because of this obstacle, two-dimensional gas chromatography still receives relatively little use in aerosol science [1-4]. To remedy this problem, advanced scripting algorithms based on knowledge-based rules (KBRs) were developed in-house and applied to GCxGC-TOFMS data. Previously reported KBRs and newer findings were considered for the development of these algorithms. The novelty of the presented advanced scripting tools is a notably selective search criterion for data screening, which is primarily based on fragmentation patterns and the presence of specific fragments. Combined with "classical" approaches based on retention times, a fast, accurate and automated data evaluation method was developed, which was evaluated qualitatively and quantitatively for type 1 and type 2 errors. The method's applicability was further tested for PM filter samples obtained from ship fuel combustion. Major substance classes, including polycyclic aromatic hydrocarbons (PAH), alkanes, benzenes, esters and ethers, can be targeted. This approach allows the classification of approximately 75% of the peaks of interest within real PM samples. Various conditions of combustion, such as fuel composition and engine load, could be clearly characterised and differentiated.
authors.affiliation: Joint Mass Spectrometry Centre, Cooperation Group ``Comprehensive Molecular Analytics'' Helmholtz Zentrum Muenchen, D85764 Neuherberg, Germany; Joint Mass Spectrometry Centre, Institute of Chemistry, Chair of Analytical Chemistry UNiversity of Rostock, D18057 Rostock, Germany; Helmholtz Virtual Institute of Complex Molecular Systems in Environmental Health - Aerosol and Health (HICE).
authors.forename: Benedikt A
authors.initials: BA
authors.lastname: Weggler
authors.affiliation: Joint Mass Spectrometry Centre, Cooperation Group ``Comprehensive Molecular Analytics'' Helmholtz Zentrum Muenchen, D85764 Neuherberg, Germany; Joint Mass Spectrometry Centre, Institute of Chemistry, Chair of Analytical Chemistry UNiversity of Rostock, D18057 Rostock, Germany. Electronic address: thomas.groeger@helmholtz-muenchen.de.
authors.forename: Thomas
authors.initials: T
authors.lastname: Gröger
authors.affiliation: Joint Mass Spectrometry Centre, Cooperation Group ``Comprehensive Molecular Analytics'' Helmholtz Zentrum Muenchen, D85764 Neuherberg, Germany; Joint Mass Spectrometry Centre, Institute of Chemistry, Chair of Analytical Chemistry UNiversity of Rostock, D18057 Rostock, Germany; Helmholtz Virtual Institute of Complex Molecular Systems in Environmental Health - Aerosol and Health (HICE).
authors.forename: Ralf
authors.initials: R
authors.lastname: Zimmermann
mesh_terms: D000336:Aerosols / Q000032:analysis*; D000393:Air Pollutants / Q000032:analysis*; D000473:Alkanes / Q000032:analysis; D001555:Benzene Derivatives / Q000032:analysis; D004952:Esters / Q000032:analysis; D004987:Ethers / Q000032:analysis; D008401:Gas Chromatography-Mass Spectrometry; D005742:Gasoline; D052638:Particulate Matter / Q000032:analysis*; D011084:Polycyclic Aromatic Hydrocarbons / Q000032:analysis; D015203:Reproducibility of Results; D055549:Volatile Organic Compounds / Q000032:analysis*
chemical_list: D000336:Aerosols; D000393:Air Pollutants; D000473:Alkanes; D001555:Benzene Derivatives; D004952:Esters; D004987:Ethers; D005742:Gasoline; D052638:Particulate Matter; D011084:Polycyclic Aromatic Hydrocarbons; D055549:Volatile Organic Compounds
keywords: Aerosol; Comprehensive two dimensional gas chromatography; Data mining; Ship fuel combustion