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bryanhanson / FOSS4Spectroscopy

FOSS Resources for Spectroscopy
https://bryanhanson.github.io/FOSS4Spectroscopy/
GNU General Public License v3.0
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Addition of simplerspec R package #2

Closed philipp-baumann closed 4 years ago

philipp-baumann commented 4 years ago

Hi Bryan, thanks for the nice collection. I have been undertaking some steps to streamline spectral processing and modeling, the package is here: https://github.com/philipp-baumann/simplerspec Here a short tour d'horizon: https://github.com/philipp-baumann/simplerspec-pedometron-article If you feel like this is useful, you could add it on your list. Cheers, Philipp

bryanhanson commented 4 years ago

Super Philipp, I will add this in the very near future. I'm currently refining the automatic checking of commit and issue dates, which is a little out of my skill set and so will take a bit more time. But I'm learning!

May I ask, how did you come across FOSS4Spectroscopy? You are the first to add something!

bryanhanson commented 4 years ago

I added simplerspec, but, I need to add some details: Looks like it is geared toward mid-IR data sets, can it work with other types of spectroscopies?

philipp-baumann commented 4 years ago

Hi Bryan, sorry for the late reply, was a bit busy these days. Great, thanks! It is mostly targeted towards IR spectroscopy, both mid-IR and NIR. The data structure is a bit opinionated (using tibble data frames and appending spectral data as list-columns instead of entire matrices), but it can handle both IR ranges. In case of NIR, the X-unit is wavenlength (values are in a separate column called "wavelengths" for raw spectra), and for mid-IR it is wavenumber ("wavenumbers" column). An example of the ASD wrapper for reading spectra is (read_asd_bin, see https://github.com/philipp-baumann/simplerspec/blob/master/R/read-asd.R).

Hope this clarifies. Let me know if you need more infos.

Best, Philipp

bryanhanson commented 4 years ago

OK thanks will update the database, close this issue.