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Meredith-Lab / volcalc

volcalc: Calculate Volatility of Chemical Compounds
https://meredith-lab.github.io/volcalc/
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Add exact mass to output #45

Closed Aariq closed 11 months ago

Aariq commented 1 year ago

From Laura Meredith:

I think it's great to use molecular weight for the calculator, but because we use high resolution mass specs to measure these compounds, it would be great if we could output exact mass as part of volcalc output too. That way we can easily compare to our measurements. Coudl we add that to what Eric is working on?

We can get exact mass from ChemmineR::exactMassOB() and add it to the output of get_fx_groups() (I think it should be there rather than in simpol1(). Continue to use molecular weight for calculation of RVI though.