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

• Published in: Journal of Chromatography A Vol. 1282; pp. 183 - 189
• Main Authors: Hashimoto, Shunji, Zushi, Yasuyuki, Fushimi, Akihiro, Takazawa, Yoshikatsu, Tanabe, Kiyoshi, Shibata, Yasuyuki
• Format: Journal Article
• Language: English
• Published: Amsterdam Elsevier B.V 22.03.2013; Elsevier
• Subjects: Analytical chemistry; Applied sciences; Biological and medical sciences; Chemical and industrial products toxicology. Toxic occupational diseases; Chemistry; Chromatographic methods and physical methods associated with chromatography; computer software; Data mining; Data Mining - methods; Databases, Factual; Direct measurement; environmental assessment; Exact mass analysis; Exact sciences and technology; fly ash; Gas chromatographic methods; gas chromatography; Gas Chromatography-Mass Spectrometry - methods; Global environmental pollution; humans; hydrocarbons; Hydrocarbons, Halogenated - analysis; Hydrocarbons, Halogenated - chemistry; Inorganic dusts (pneumoconiosises) and organic dusts (byssinosis etc.); mass spectrometry; Medical sciences; Non-target analysis; Organohalogen; Pollution; sediments; Software; soil; Toxicology; urine; Direct measurement; Data mining; Exact mass analysis; Organohalogen; Non-target analysis; Urine; Biological fluid; Chemical analysis; Two dimensional chromatography; Coupled method; Air; Soil pollution; Sediments; Biological material; Fly ash; Gas chromatography; Suspended particle; Soils; Time of flight method; Environment; Mass spectrometry; Halogen Organic compounds
• ISSN: 0021-9673; 1873-3778
• DOI: 10.1016/j.chroma.2013.01.052

► We developed a software finding organo-chlorines or bromines from netCDF mass data. ► We achieved to extracted organo-chlorines or bromines from data of GC×GC–HRTOFMS. ► For accurate data extraction, high mass resolution was essential. ► A mass defect filter was very effective in removing mass spectra of hydrocarbons. ► Direct measurement and data extraction were effective for non-target analysis. 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.