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BojarLab / CandyCrunch

Predicting glycan structure from LC-MS/MS data
MIT License
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No 'RT' value in extracted spectra #1

Closed Klodivio355 closed 5 months ago

Klodivio355 commented 6 months ago

Using a MALDI-TOF, I do not have the 'RT' value you find in the extracted spectra file.

Is there any way to use your solution without this value? Thanks!

Bribak commented 6 months ago

Been a while since I ran MALDI data, so I'll check that this week, to make sure.

But, generally, this should work. If you're starting from .mzML, it will just produce an empty RT column, which will effectively be filled with dummy values. If you're starting from .xlsx, I would just fill the RT column with 0.5 to be on the safe side (but again, the intent is that it should work with an empty RT column)

Thanks; Will get back to you later this week!

Bribak commented 5 months ago

So I just tested it with the current main (will be v0.3 ~tomorrow) and an empty RT column doesn't work at the moment. Would require some rewrite to support both, so that won't happen for 0.3 For now, I've tested that you can just fill the RT with a dummy value (I'd use 15 because that will be internally converted to 0.5) and then everything runs.