threeStdsDB {metaMS} | R Documentation

## Information on three chemical standards measured in GC-MS (liquid injection)

### Description

User information needed to build up an in-house database, the external database for cross-checking mass spectra, and the final database obtained with `createSTDdbGC` for three chemical standards.

### Usage

    data(threeStdsDB)
    data(threeStdsInfo)
    data(threeStdsNIST)

### Details

Raw GC-MS data for the three standards, linalool, methyl salicylate and ethyl hexanoate, are available in package metaMSdata. Manual information required to build up an in-house database should be presented in the form of a data.frame, an example of which is `stdInfo`. Presenting this information to `createSTDdbGC` leads to processing of the raw data, and cross-checking with an external database containing mass spectra. An excerpt of the NIST database, containing only spectra for these three compounds, is available in `smallDB`. The final database that is then obtained can be inspected in object `DB`, which is a simple list of tags and values. For use as a reference database, several of these fields are mandatory. Currently these are `Name`, `monoMW`, `pspectrum` and `std.rt`.

### Source

Georg Weingart

### Examples

    data(threeStdsNIST)
    length(smallDB)

    data(threeStdsInfo)
    stdInfo

    data(threeStdsDB)
    par(mfrow = c(3,1))
    sapply(DB, function(x) plotPseudoSpectrum(x$pspectrum, main = x$Name))

[Package metaMS version 1.16.0 Index]