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RMassBank (version 2.0.0)

findMz: Find compound information

Description

Retrieves compound information from the loaded compound list or calculates it from the SMILES code in the list.

Usage

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)

Arguments

cpdID
The compound ID in the compound list.
mode
Specifies the species of the molecule: An empty string specifies uncharged monoisotopic mass, pH (positive H) specifies [M+H]+, pNa specifies [M+Na]+, pM specifies [M]+, mH and mFA specify [M-H]- and [M+FA]-, respectively. (I apologize for the naming of pH which has absolutely nothing to do with chemical pH values.)
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 findLevel, returns the "retrieval" parameter used for many functions within RMassBank if TRUE

Value

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.

See Also

findMass, loadList, findMz.formula

Examples

Run this code

## Not run: %
# 	findMz(123, "pH", 5)
# 	findFormula(123)
# ## End(Not run)

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