Question

Error in IsorcorrectoR package with input file parameters

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ffarheen • 0

@ffarheen-17875

Last seen 4.0 years ago

Hi

I have been trying to use IsocorrectoR for natural background correction but looks like it is unable to handle some molecular formulas with more than 99 hydrogen atoms. The error I get is:

Error in errorHandler(notification, logEnvironment, "error", verbose = verbose): In molecule file column 2, row 5, molecule GM: Molecule formula C73H130N3O31LabH6 doesn't match the required syntax.

Please let me know if this package cannot correct for natural abundance in molecules that have elements > 99 in number. In my case the example is of a ganglioside (GM1) with molecular formula : C73H130N3O31. The hydrogen atoms > 99 (130) is being returned with an error.

Cheers Farheen

IsocorrectoR Error with molecular formula syntax • 878 views

ADD COMMENT • link updated 5.0 years ago by Christian Kohler ▴ 130 • written 5.0 years ago by ffarheen • 0

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Dear Farheen,

we are sorry for the inconvenience. You are right, IsoCorrectoR currently does not allow more than 99 atoms per element when checking the molecule file. We will fix that issue and update the package.

Kind regards,

Paul

ADD REPLY • link 5.0 years ago paul.heinrich • 0

score 0 · Answer 1 · 2020-01-09

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Christian Kohler ▴ 130

@christian-kohler-2698

Last seen 4.4 years ago

Dear Farheen,

thanks for using our IsoCorrectoR package. The bug is now fixed and the updated packages (version 1.4.1 for the 3.10 release and version 1.5.1 for devel) are available via the respective links.

Please don't hesitate to report further issues. Again, thanks for using our package.

Cheers, Christian

ADD COMMENT • link 5.0 years ago Christian Kohler ▴ 130