On data inputs

You can incorporate masses of interest directly into the compound tables:
    Instead of using a molecular formula in one or all of the cells of the Formula column of the → target/suspect and → internal standard tables to calculate relevant isotopologue + adduct masses from them, you have two alternative notations to use screening masses directly. These notations may be used when screening for, e.g., GC EI fragments.

    The first notation uses the provided masses "as is" and needs them to be set in the following way:

    AS_IS/mass1,intensity1/mass2,intensity2/mass3,intensity3

    where mass1 ... mass2 ... mass3 are the different masses to be screened (these can be more or less than three, of course), with intensity1 ... intensity2 ... intensity3 denoting the relative intensities of these masses.

    The second notation uses the provided masses as pre-set, uncharged isotopologue masses and adapts them to the different ESI adducts used in the screening workflow. It is identical to the first notation but uses another acronym (here, N stand for "neutral"):

    N/mass1,intensity1/mass2,intensity2/mass3,intensity3

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