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ankit7540 authored Aug 12, 2021
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Expand Up @@ -12,9 +12,9 @@ Ankit Raj, Chihiro Kato, Henryk A. Witek and Hiro‐o Hamaguchi<br>

Set of functions in Python and IgorPro's scripting language for the wavenumber calibration (*x*-axis) and intensity calibration (or correction of wavelength dependent sensitivity, i.e. y-axis) of Raman spectra. This repository requires the data on the rotational state (J), frequency, and the measured rotational Raman intensities from H<sub>2</sub>, HD, D<sub>2</sub> and O<sub>2</sub>. Programs in Python and IgorPro are independent and perform the same job.

- For wavenumber calibration, the pixel positions with error of rotational Raman bands from H<sub>2</sub>, HD, D<sub>2</sub> and rotation-vibration bands from O<sub>2</sub> are required, which can be obtained from band fitting. The code does Weighted Orthogonal Distance Regression (weighted ODR) for fitting x-y data pair ( corresponding to pixel - reference wavenumber), both having uncertainties, with a polynomial. Output are the obtained wavenumber axis from fit and an estimate of error.
- For **wavenumber calibration**, the pixel positions with error of rotational Raman bands from H<sub>2</sub>, HD, D<sub>2</sub> and rotation-vibration bands from O<sub>2</sub> are required, which can be obtained from band fitting. The code does Weighted Orthogonal Distance Regression (weighted ODR) for fitting x-y data pair ( corresponding to pixel - reference wavenumber), both having uncertainties, with a polynomial. Output are the obtained wavenumber axis from fit and an estimate of error.

- For intensity calibration, the main scheme of the code is for the non-linear weighted minimization to obtain coefficients for a polynomial which represents the wavelength dependent sensitivity. The output is a curve extrapolated to same dimension as required by user for intensity calibration. An independent validation of the obtained sensitivity should be done for a measure of accuracy.
- For **intensity calibration**, the main scheme of the code is for the non-linear weighted minimization to obtain coefficients for a polynomial which represents the wavelength dependent sensitivity. The output is a curve extrapolated to same dimension as required by user for intensity calibration. An independent validation of the obtained sensitivity should be done for a measure of accuracy.

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Expand All @@ -38,6 +38,8 @@ In our work, we assume <i>M</i>(&nu;) &cong; C<sub>1</sub>(&nu;) C<sub>2</sub>(&

The multiplicative correction to the Raman spectrum for intensity calibration is then : (C<sub>0</sub> / C<sub>1</sub>C<sub>2</sub>)

The present work is concerned with the anti-Stokes and Stokes region (from -1100 to 1650 cm<sup>-1</sup>). For a similar analysis for the higher wavenumber region (from 2300 to 4200 cm<sup>-1</sup>) see this [repository](https://github.com/ankit7540/IntensityCalbr) and [article](https://analyticalsciencejournals.onlinelibrary.wiley.com/doi/10.1002/jrs.6221).

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Expand Down Expand Up @@ -111,4 +113,5 @@ Ankit Raj, Chihiro Kato, Henryk A. Witek and Hiro‐o Hamaguchi<br>

**Other repositories on this topic :**

[IntensityCalbr](https://github.com/ankit7540/IntensityCalbr) and the article ([JRS.6221](https://analyticalsciencejournals.onlinelibrary.wiley.com/doi/10.1002/jrs.6221))
This repository is concerned with the anti-Stokes and Stokes region spanning from -1040 to 1700 cm<sup>-1</sup> using H<sub>2</sub>, HD, D<sub>2</sub> and O<sub>2</sub>. The
online repository [IntensityCalbr](https://github.com/ankit7540/IntensityCalbr) and the article ([(JRS.6221)](https://analyticalsciencejournals.onlinelibrary.wiley.com/doi/10.1002/jrs.6221)) are concerned with the higher wavenumber region (from 2300 to 4200 cm<sup>-1</sup>).

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