search

bryanhanson / readJDX

Import spectroscopic data in the JCAMP-DX format
https://bryanhanson.github.io/readJDX/
8 stars 2 forks source link

readJDX #8

Closed Vineethreddy25 closed 4 years ago

Vineethreddy25 commented 4 years ago

@bryanhanson Hello Mr Bryan, I am trying to open .jdx files into R by using readJDX and this error is showing up Compound (multi-block / multi-spectra) data sets not supported. It is for my Research Project. Hope you can help with this issue.

Warm Regards Vinith Reddy Chandupatla

bryanhanson commented 4 years ago

Hello Vinith... the error is correct, files with multiple spectra in them are not currently supported. The exception is 2D NMR files, but those should not give the error. Can you e-mail me a sample file so I can take a look at it? It's possible there is a work-around.

Vineethreddy25 commented 4 years ago

Hi Bryan, I sent you the files. please have a look and let me know if there is a possibility.

Thanks and Regards Vinith Chandupatla.

bryanhanson commented 4 years ago

Thanks for sending the files. I looked at pits0.jdx and it appears to contain 101 spectra named "pits". Not sure if these are exact duplicates or replicates or samples. File Whole Olive 0.jdx contains 13 spectra named "Olive#1", "Olive#2" etc. I guess these are replicates of the same sample or different samples. Not sure how these files were constructed -- perhaps you should look at your instrument's file export details. Maybe it was a bulk export process?

If you cannot re-export with one spectrum per file and unique file names, you could use a text editor to disassemble these files into individual files. If you open them the structure is pretty clear.

bryanhanson commented 4 years ago

OP split the files with a Python script. Closing.