Chlorine Isotope Analysis of Organic Contaminants Using GC-qMS: Method Optimization and Comparison of Different Evaluation Schemes

Biao Jin, Christine Laskov, Massimo Rolle, Stefan B. Haderlein

Research output: Contribution to journalJournal articleResearchpeer-review


Compound-specific online chlorine isotope analysis of chlorinated hydrocarbons was evaluated and validated using gas chromatography coupled to a regular quadrupole mass spectrometer (GC-qMS). This technique avoids tedious off-line sample pretreatments, but requires mathematical data analysis to derive chlorine isotope ratios from mass spectra. We compared existing evaluation schemes to calculate chlorine isotope ratios with those that we modified or newly proposed. We also tested systematically important experimental procedures such as external vs. internal referencing schemes, and instrumental settings including split ratio, ionization energy, and dwell times. To this end, headspace samples of tetrachloroethene (PCE), trichloroethene (TCE), and cis-dichloroethene (cDCE) at aqueous concentrations in the range of 20-500 mu g/L (amount on-column range: 3.2-115 pmol) were analyzed using GC-qMS. The results (Cl-37/Cl-35 ratios) showed satisfying to good precisions with relative standard deviations (n = 5) between 0.4 parts per thousand and 2.1 parts per thousand. However, we found that the achievable precision considerably varies depending on the applied data evaluation scheme, the instrumental settings, and the analyte. A systematic evaluation of these factors allowed us to optimize the GC-qMS technique to determine chlorine isotope ratios of chlorinated organic contaminants.
Original languageEnglish
JournalEnvironmental Science & Technology (Washington)
Issue number12
Pages (from-to)5279-5286
Number of pages8
Publication statusPublished - 2011
Externally publishedYes


  • Chemistry (all)
  • Environmental Chemistry
  • Analytes
  • Aqueous concentrations
  • Chlorinated hydrocarbon
  • Chlorinated organic contaminant
  • Data evaluation
  • Dwell time
  • Evaluation scheme
  • Experimental procedure
  • Headspaces
  • Instrumental setting
  • Isotope analysis
  • Isotope ratio
  • Mass spectra
  • Organic contaminant
  • Pre-treatments
  • Quadrupole mass spectrometer
  • Relative standard deviations
  • Split ratio
  • Systematic evaluation
  • Tetrachloroethene
  • Trichloroethenes
  • Chlorine
  • Data reduction
  • Gas chromatography
  • Hydrocarbons
  • Ionization of gases
  • Mass spectrometers
  • Mass spectrometry
  • Optimization
  • Trichloroethylene
  • Isotopes
  • chlorine
  • chlorine 37
  • cis dichloroethene
  • ion
  • isotope
  • organic compound
  • tetrachloroethylene
  • trichloroethylene
  • unclassified drug
  • aqueous solution
  • chemical composition
  • chlorine isotope
  • comparative study
  • gas chromatography
  • ionization
  • isotopic analysis
  • mass spectrometry
  • numerical model
  • optimization
  • organic pollutant
  • sampling
  • analytic method
  • article
  • chemical structure
  • chlorination
  • intermethod comparison
  • mass spectrometer
  • mathematical analysis
  • pollutant
  • Environment
  • Environmental Pollutants
  • Gas Chromatography-Mass Spectrometry
  • Isotope Labeling
  • Organic Chemicals
  • Reference Standards
  • Tetrachloroethylene
  • Time Factors
  • 290YE8AR51 Trichloroethylene
  • 4R7X1O2820 Chlorine
  • TJ904HH8SN Tetrachloroethylene
  • different evaluation scheme
  • instrumental setting
  • internal referencing scheme
  • ionization energy
  • standard deviation
  • systematic evaluation
  • chlorinated hydrocarbons pollutant, water pollutant
  • chlorine isotope pollutant, water pollutant
  • cis-dichloroethene cDCE 156-59-2 pollutant, water pollutant
  • tetrachloroethene PCE 127-18-4 pollutant, water pollutant
  • trichloroethene TCE 79-01-6 pollutant, water pollutant
  • 37015, Public health - Air, water and soil pollution
  • gas chromatography-regular quadrupole mass spectrometry GC-qMS laboratory techniques, spectrum analysis techniques
  • Methods and Techniques
  • Pollution Assessment Control and Management
  • Pollution
  • Research


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