Converting .dat ASC II File with EI-MS spectrum

December 21, 2019, 12:48:11 PM

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

Re: Converting .dat ASC II File with EI-MS spectrum

Reply #1 – December 21, 2019, 04:16:14 PM

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

Re: Converting .dat ASC II File with EI-MS spectrum

Reply #2 – December 23, 2019, 12:58:13 PM

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