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Compound with "mass" specified but not "formula" or "mz" not added to library #1410

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SamDeCraemer opened this issue Oct 12, 2021 · 0 comments

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@SamDeCraemer
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Loading in a library file in v0.12.0, compounds that do not have a formula (like isotope labeled internal standards) get dropped if they only have a value in the column "mass". Compounds that have no formula but do have a value in the column "mz" load in just fine. I attached a library file that has this issue.
lib_pos_testing _mass.csv

I was once told that if a compound has no formula and no mz but does have a mass, that mass will be used and corrected for the selected ionisation mode. I found another post on this forum that confirmed this, but this solution doesn't seem to be working now #1282.

For my usecase it would be much handier to work with neutral mass as I have to make some libraries with internal standards that should work both in positive and negative ionisation modes in tracer studies.

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OS: windows 10 enterprise 64-bit (build 19042)

Thank you for your time!

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