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Gas-phase databases for quantitative infrared spectroscopy.

Steven W Sharpe1, Timothy J Johnson, Robert L Sams

  • 1Pacific Northwest National Laboratory, P. O. Box 999, Richland, Washington 99352, USA.

Applied Spectroscopy
|December 21, 2004
PubMed
Summary
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The National Institute of Standards and Technology (NIST) and Pacific Northwest National Laboratory (PNNL) developed quantitative infrared spectral databases for pure chemicals. These databases show excellent agreement, crucial for laboratory and remote-sensing applications.

Area of Science:

  • Spectroscopy
  • Analytical Chemistry
  • Database Development

Background:

  • Quantitative spectral databases are essential for chemical identification and quantification.
  • Existing databases may lack the resolution or accuracy needed for specific applications.
  • Developing high-fidelity spectral data is critical for both laboratory analysis and remote sensing.

Purpose of the Study:

  • To create comprehensive, quantitative vapor-phase infrared spectral databases for pure chemicals.
  • To ensure high spectral resolution and accuracy for laboratory and remote-sensing applications.
  • To compare and validate spectral data generated by two independent institutions.

Main Methods:

  • Utilized a spectral resolution of approximately 0.1 cm(-1) to preserve spectral features.

Related Experiment Videos

  • Achieved low absorbance uncertainty (<2%) by measuring multiple path length-concentration burdens.
  • Applied weighted Beer's law plots for each wavenumber channel to ensure data accuracy.
  • Collected and compared spectral data for 12 diverse chemical samples across two databases.

    • Main Results:

    • Developed quantitative databases of vapor-phase infrared spectra with high spectral resolution and low uncertainty.
    • Positional uncertainty was calculated to be less than or equal to 0.005 cm(-1).
    • The spectral data from NIST and PNNL showed agreement within experimental uncertainties for 11 out of 12 tested compounds.

    Conclusions:

    • The developed quantitative spectral databases are reliable and suitable for laboratory and remote-sensing applications.
    • The high accuracy and resolution of the spectral data meet the demands of precise chemical analysis.
    • The agreement between the two independent databases validates the methodologies and enhances confidence in the data.