findMz {RMassBank} | R Documentation |
Retrieves compound information from the loaded compound list or calculates it from the SMILES code in the list.
findMz(cpdID, mode = "pH", ppm = 10, deltaMz = 0, retrieval="standard") findRt(cpdID) findSmiles(cpdID) findFormula(cpdID, retrieval="standard") findCAS(cpdID) findName(cpdID) findLevel(cpdID, compact=FALSE)
cpdID |
The compound ID in the compound list. |
mode |
Specifies the species of the molecule: An empty string specifies
uncharged monoisotopic mass, |
ppm |
Specifies ppm window (10 ppm will return the range of the molecular mass + and - 10 ppm). |
deltaMz |
Specifies additional m/z window to add to the range (deltaMz = 0.02 will return the range of the molecular mass +- 0.02 (and additionally +- the set ppm value). |
retrieval |
A value that determines whether the files should be handled either as "standard", if the compoundlist is complete, "tentative", if at least a formula is present or "unknown" if the only know thing is the m/z |
compact |
Only for |
findMz
will return a list(mzCenter=, mzMin=, mzMax=)
with the molecular weight of the given ion, as calculated from the SMILES
code and Rcdk.
findRt
, findSmiles
,findCAS
,findName
will return
the corresponding entry from the compound list. findFormula
returns
the molecular formula as determined from the SMILES code.
Michael Stravs
findMass
, loadList
, findMz.formula
## Not run: % findMz(123, "pH", 5) findFormula(123) ## End(Not run)