Hello,
How to convert .dat ASCII formatted large files to extract the mass spectrum (these are from CFM-ID)? and
Link: https://epa.figshare.com/articles/CFM-ID_Paper_Data/7776212/1 and from the paper: https://www.nature.com/articles/s41597-019-0145-z
Thanks,
Biswa
Hi Biswa,
I'd be happy to take a look, but could you post a smaller section of one of those files?
Do you want to convert the data to another format or extract the spectrum for specific compounds?
Cheers,
Corey
Hi Corey,
Thanks for the help/ advice! I have no clues what's inside after unzipping 30 GB of data/ folders as given in the earlier links.
But, I believe as they are from CFM-ID predictions (for EI-MS spectra) described here http://cfmid.wishartlab.com/data and here https://sourceforge.net/p/cfm-id/code/HEAD/tree/supplementary_material/predicted_spectra/ I believe their format is as attached 2 example files); and could be joined together into these large .dat files.
I assume they contain predicted annotated spectra (EI-MS) for all the structures and joined together? Unsure post download how would I make into .msp formats for further use (which is the next question going forward of course!)
Thanks,
Biswa