wincowgerDEV / OpenSpecy-package

Analyze, Process, Identify, and Share, Raman and (FT)IR Spectra
http://wincowger.com/OpenSpecy-package/
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Allow for peak location only interpretation. #70

Closed wincowgerDEV closed 12 months ago

wincowgerDEV commented 3 years ago

I recently got a question about why someone's spectra wasn't being interpreted correctly in Open Specy.

Their full-spectrum below as you can see is just the peak locations and they let me know that too. wavenumber intensity
3273.85 83.32
1642.25 89.6
1376.09 77.57
1007.26 69.38

They were getting some erroneous results when trying to match this spectrum. I am pretty sure it is due to the correlation coefficient being used which will have a lot of variabilities when there is a small number of data points. I am not sure what function would help to improve accuracy for these types of uploads but I wanted to bring it up just to get it on our radar. It also appears that they didn't baseline correct their spectra or smooth it so that is a whole separate problem because Open Specy will perform better with smoothed and baseline-corrected spectra.

wincowgerDEV commented 3 years ago

More interesting, when I try to upload this data, I get a bug that pops up with a not useful error, not sure how they were able to get it read in. There is an error message that pops up but it seems like the metadata still gets written for the first entry in the library too which is interesting.
image

wincowgerDEV commented 3 years ago

Log files on shiny.io say:

2021-04-29T00:06:12.600095+00:00 shinyapps[2419654]: Warning: Error in : Problem with mutate() input intensity. 2021-04-29T00:06:12.600096+00:00 shinyapps[2419654]: ✖ only 0's may be mixed with negative subscripts 2021-04-29T00:06:12.632245+00:00 shinyapps[2419654]: 121: 2021-04-29T00:06:12.600097+00:00 shinyapps[2419654]: ℹ Input intensity is if (...) NULL. 2021-04-29T00:06:12.621031+00:00 shinyapps[2419654]: Warning: Error in : Problem with mutate() input intensity. 2021-04-29T00:06:12.605120+00:00 shinyapps[2419654]: 194: 2021-04-29T00:06:12.621032+00:00 shinyapps[2419654]: ✖ only 0's may be mixed with negative subscripts 2021-04-29T00:06:12.621033+00:00 shinyapps[2419654]: ℹ Input intensity is if (...) NULL.

Still not quite sure what this is referring to.

wincowgerDEV commented 12 months ago

Closing this, not intended use