Adds new custom adducts to the RHermesExp adduct list
addAd(struct, name, deltam, ch = 1, mult = 1, toadd = "FALSE", tosub = "FALSE") # S4 method for RHermesExp,character,numeric addAd(struct, name, deltam, ch = 1, mult = 1, toadd = "FALSE", tosub = "FALSE")
| struct | The RHermesExp object |
|---|---|
| name | Name of the adduct to add. |
| deltam | Delta m/z of the adduct, in Da. |
| ch | Adduct charge. Remember to specify the symbol if negative. |
| mult | Multiplicity (eg, M, 2M, 3M, etc.) |
| toadd | Atoms to add to the formula when it ionizes as the adduct. (ex: M+H -> H1, M+Cl -> Cl1). Note the explicit use of a 1 after the symbol. |
| tosub | Atoms to substract to the formula. Same idea as in toadd. (ex: M-H2O+H -> H2O1) |
An updated RHermesExp object with the new adduct list
The function adds an entry to the Envipat-style dataframe containing the adducts used for the experiment. It is important to specify what atoms to add or substract to the molecular formula. Polarity is inferred directly from the specified charge.
if(FALSE){ addAd(myHermes, 'M+H', 1.0072, ch = 1, mult = 1, toadd = 'H1') }