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YasinEl / mzRAPP

Tool for reliability assessment of omics peprocessing
GNU General Public License v3.0
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"Some chemical formulas are not valid" #20

Closed pablovgd closed 2 years ago

pablovgd commented 2 years ago

Dear Yasin

I'm trying to run mzRAPP to benchmark different processing tools / test different parameter settings for XCMS. I think I made the "targets" correctly, including correct names of the columns etc..., but when I run the line: Th_isos <- get_mz_table(targets,instrumentRes = res_list)

I get the following error: Error in get_mz_table(targets, instrumentRes = res_list) : Some chemical formulas are not valid, namely C3H6O4 , Some chemical formulas are not valid, namely C12H22O11 , Some chemical formulas are not valid, namely ‎C11H13NO3,

I don't get why these formulas are considered as not valid? I looked for spaces or other characters but all seems fine.

If you want to replicate the error, the targets are attached as .RDS in the zip file.

Thanks a lot!

Kind regards Pablo

edit: I fixed two of them by removing a white space, but the third one I can't figure out what is going on targets.zip .

Edit 2: ‎‎‎Some really weird character was hidden in the string, only found it by manually copy/pasting in R, showed up as a "red whitespace with a dot". I'll close the issue.