findMz {RMassBank} | R Documentation

## 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.

### Author(s)

Michael Stravs

### See Also

`findMass`, `loadList`, `findMz.formula`

### Examples

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

    ## End(Not run)

[Package RMassBank version 3.0.0 Index]