title: Selective extraction of halogenated compounds from data measured by comprehensive multidimensional gas chromatography/high resolution time-of-flight mass spectrometry for non-target analysis of environmental and biological samples.
abstract: We developed a method that selectively extracts a subset from comprehensive 2D gas chromatography (GC×GC) and high-resolution time-of-flight mass spectrometry (HRTOFMS) data to detect and identify trace levels of organohalogens. The data were obtained by measuring several environmental and biological samples, namely fly ash, soil, sediment, the atmosphere, and human urine. For global analysis, some samples were measured without purification. By using our novel software, the mass spectra of organochlorines or organobromines were then extracted into a data subset under high mass accuracy conditions that were approximately equivalent to a mass resolution of 6000 for some samples. Mass defect filtering as pre-screening for the data extraction was very effective in removing the mass spectra of hydrocarbons. Those results showed that data obtained with HRTOFMS are valuable for global analysis of organohalogens, and probably of other compounds if specific data extraction methods can be devised.
authors: National Institute for Environmental Studies, Division of Environmental Chemistry, Onogawa 16-2, Tsukuba, Ibaraki 305-8506, Japan. shunji@nies.go.jp
authors: Shunji
authors: S
authors: Hashimoto
authors: Yasuyuki
authors: Y
authors: Zushi
authors: Akihiro
authors: A
authors: Fushimi
authors: Yoshikatsu
authors: Y
authors: Takazawa
authors: Kiyoshi
authors: K
authors: Tanabe
authors: Yasuyuki
authors: Y
authors: Shibata
mesh_terms: D057225:Data Mining / Q000379:methods*; D016208:Databases, Factual; D008401:Gas Chromatography-Mass Spectrometry / Q000379:methods*; D006846:Hydrocarbons, Halogenated / Q000032:analysis* / Q000737:chemistry*; D012984:Software
chemical_list: D006846:Hydrocarbons, Halogenated