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 https://github.com/ElucidataInc/ElMaven/issues/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.
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 https://github.com/ElucidataInc/ElMaven/issues/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.
OS: windows 10 enterprise 64-bit (build 19042)
Thank you for your time!