R: Check for overlapping molecules.

check_several {enviPat} | R Documentation

## Check for overlapping molecules.

### Description

Check for molecules overlapping in m/z, based on isotope fine structures from `isopattern` or on centroids/intensoids from `envelope`.

### Usage

    check_several(pattern, dmz, ppm = TRUE)

### Arguments

`pattern` | Output from `isopattern` or from `envelope`.
`dmz` | m/z window. In combination with `ppm=TRUE` set as ppm or with `ppm=FALSE` set as absolute m/z.
`ppm` | Should m/z window be set in ppm (`TRUE`) or absolute m/z (`FALsE`)?

### Details

Overlaps in m/z among molecules are screened for within the m/z tolerance defined by the arguments `dmz` and `ppm`.

### Value

Dataframe with 4 columns, with number of rows equal to the length of argument `pattern`

`compound` | Chemical formula of the compound
`warning` | Overlap detected?
`to?` | If overlap: with wich other compound(s)? Refers to row number, recycled for peak\#.
`peak\#` | If overlap: with which peak(s) of the other compound(s)? Refers to peak number.

### Author(s)

Martin Loos, Christian Gerber

### See Also

`isopattern` `envelope`

### Examples

    data(isotopes)
    data(chemforms)
    pattern<-isopattern(
      isotopes,
      chemforms,
      threshold=0.1,
      plotit=TRUE,
      charge=FALSE,
      emass=0.00054858,
      algo=1
    )
    check_several(pattern,dmz=0.001,ppm=FALSE)

[Package enviPat version 2.4 Index]