AutoRaman_K2024
Last updated on 2024 April 16

1. File list in this folder
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fitting.py
main.py
raw
specmanager.py
utilmod.py
Readme.txt
AutoRaman_K2024_Manual_JPN.pdf
AutoRaman_K2024_Manual_ENG.pdf
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2. Introduction
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By running the codes in this folder, R2 ratio (ratio of D1-band area to sum of areas of D1-, D2-, and G-bands) are automatically calculated from the measured Raman spectra of terrestrial carbonaceous material.

The codes in this folder were composed by Shunya Kaneki (AIST). When using these codes in your research, please cite our study, Kaneki et al. (submitted to Progress in Earth and Planetary Science), in your paper (presentation) such that readers (audience) can easily find the source of the codes.
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3. Software requirements
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The codes were verified in an environment with the following software/libraries:
Python 3.10.0
Spyder 5.4.3
Numpy 1.24.3
Scipy 1.10.1
Matplotlib 3.7.1
Pandas 1.5.3
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4. Easy instruction to user
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(i) Copy the measured raw spectra to the "raw" folder in this folder.
(ii) Open "main.py" in Spyder.
(iii) Input the data information. "dtype" indicates the format of the raw spectra. "datadir" represents the name of the folder where the raw spectra are copied, so basically it should not be changed from "./raw/". If "figurePDF" and/or "figurePNG" are set to "True", all the figures generated during the analysis will be saved in the corresponding formats. If "specdat" is set to True, all the spectral data obtained during data processing will be saved as .csv files.
(iv) Run "main.py", and R2 ratios will be calculated by nonlinear least-squares method (Trust Region Reflective method). The mean value of R2 ratio, its unbiased variance, number of calculated data, and standard deviation will be saved in "param.csv" file. The mean values, the standard error, and 95% prediction interval of the estimated temperature will be saved in "temp.csv" file.
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6. Note
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*More detailed instructions for users are available as a PDF file in this folder (both in Japanese and English).
*We, Shunya Kaneki, Yui Kouketsu, Mutsuki Aoya, Yoshihiro Nakamura, Simon R. Wallis, Yusuke Shimura, and Ken Yamaoka will not take any responsibility for any losses that may occur through the use of these codes.
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7. Reference
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Kaneki, S., Kouketsu, Y., Aoya, M., Nakamura, Y., Wallis, S.R., Shimura, Y., Yamaoka, K. "An automatic peak deconvolution code for Raman spectra of carbonaceous material and a revised geothermometer for intermediate- to moderately high-grade metamorphism" submitted to Progress in Earth and Planetary Science.
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