View source: R/PlausibleFormula.R
PlausibleFormula | R Documentation |
PlausibleFormula
will count the chemical elements within a provided formula and apply a rule set to evaluate if this formula is plausible.
It is currently exported to allow the user to modify/substitute the result but may become an internal function in the future.
PlausibleFormula(x, ruleset = c("APCI", "ESI", "none"))
x |
A chemical formula. No validity checks are performed. |
ruleset |
Currently either "GCMS" or "LCMS" as a keyword. In future potentially a link to a text file containing the rule set. |
The rules are developed based on comparison with ~1000 compounds found in the Golm Metabolome Database (GMD) for silylated metabolites detectable in GC-MS. The following elements will be counted and tested: c("C","H","N","O","P","S","Si").
Either TRUE or FALSE. Use sapply(vector, PlausibleFormula) if necessary.
PlausibleFormula(x="C6H12O6")
PlausibleFormula(x="C5H13O14P3")
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