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Caution in interpreting FTIR/ATR spectral intensity values.

Elizabeth A Jensen1, Doug Smith, Patricia Chapela

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Summary

Fourier Transform Infrared (FTIR) spectra require wavelength calibration, not intensity calibration, for accurate data comparison. This is due to the need to remove the instrument response function, and a potential solution is proposed.

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Area of Science:

  • Spectroscopy
  • Analytical Chemistry
  • Physical Chemistry

Background:

  • Fourier Transform Infrared (FTIR) spectroscopy with Attenuated Total Reflectance (ATR) is a widely used analytical technique.
  • Accurate comparison of FTIR/ATR spectra across different datasets is crucial for reliable scientific interpretation.
  • Current limitations hinder direct spectral intensity comparisons between various instruments and measurements.

Purpose of the Study:

  • To explain the fundamental reasons why FTIR/ATR spectra can currently only be calibrated in wavelength.
  • To highlight the challenges associated with intensity calibration in FTIR/ATR spectroscopy.
  • To propose a potential method for addressing the intensity calibration problem.

Main Methods:

  • Discussion of the theoretical basis for spectral calibration in FTIR/ATR.
  • Analysis of the instrument response function's impact on spectral intensity.
  • Conceptual outline of a proposed approach for intensity calibration.

Main Results:

  • Demonstration that wavelength calibration is currently feasible for FTIR/ATR spectra.
  • Identification of the instrument response function as the primary obstacle to intensity calibration.
  • Presentation of a novel strategy to overcome current calibration limitations.

Conclusions:

  • FTIR/ATR spectral data requires wavelength calibration for inter-dataset comparability.
  • Intensity calibration is currently not feasible without accounting for the instrument response function.
  • The proposed approach offers a pathway towards reliable intensity calibration in FTIR/ATR spectroscopy.