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https://github.com/charlesll/raman-database

https://github.com/charlesll/raman-database

Science Score: 13.0%

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Last synced: 10 months ago · JSON representation

Repository

Basic Info
  • Host: GitHub
  • Owner: charlesll
  • Language: Python
  • Default Branch: master
  • Size: 786 KB
Statistics
  • Stars: 0
  • Watchers: 2
  • Forks: 1
  • Open Issues: 0
  • Releases: 0
Created about 7 years ago · Last pushed about 7 years ago
Metadata Files
Readme

README.md

Raman-Database

Converter of Raman spectroscopy data files in the format for submission to the Raman Open Database.

! This is alpha stage and is not ready yet for production work !

The rodconverter.py code contains the main function. rodtools.py and chemistry.py contain some necessary tools.

Usage

See example of CIF file in the ./raw folder (in csv).

Call as: python3 rod_converter.py arg1 arg2 arg3 with: - arg1: name of CIF information file without extension; - arg2: path of spectra and CIF information file (don't forget the / at the end); - arg3: output folder (don't forget the / at the end).

An example of usage with the folders indicated above and a ROD converter file name 'c064.csv' will be:

python3 rod_converter.py c064 ./raw/ ./converted/

Roadmap

Short term (2 month)

  • [ ] The code waits for CIF files in .csv, but some spectra may also be in .csv, so we need to add some sort of safeguard there. Suggestions?
  • [ ] Adding optional argument for spectra file extension
  • [ ] Adding optional argument for CIF file extension

Medium term (6 month)

  • [ ] PyPI packaging

Contributors

  • Bernard Hehlen, University of Montpellier, France
  • Charles Le Losq, Australian National University, Australia
  • Oscar Branson, Australian National University, Australia

Licence

See Licence.MD

Owner

  • Name: Charles Le Losq
  • Login: charlesll
  • Kind: user
  • Location: France
  • Company: Institut de physique du globe de Paris

Geoscientist, Assistant Professor, willing to improve data reduction protocols through programming and data science

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