Batch data processing using LCModel without LCMgui

MRS Software LCModel
1

Hello everyone,

I was wondering if I could process a large amounts of data using LCModel without LCMgui ？ An error message reading “MYCONT6: You have not input anything for FILRAW” appeared when I attempted to run a.control file. I’m curious if it’s necessary to convert RDA files to RAW files for this process. Below is the .control file I’ve been using:

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Thank you all so much for your help!

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Yes, you can batch LCModel without LCMgui (in fact, that’s the preferred way), but yes:

  1. You will need to write out .raw files (LCMgui calls a sub-routine to convert vendor-native data to .raw).
  2. You will need to write a separate control file for each dataset, i.e., you need some code that automatically populates the necessary fields in the header, including the full paths to the input file filraw, basis set file filbas, the output file paths filtab, filcsv etc., as well as the correct metadata hzpppm, deltat, numfil etc.

This isn’t particularly difficult to do, but gets a bit involved at times - feel free to take some inspiration from our Osprey functions (currently line 253f).

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