exptable {metaMS} | R Documentation

## Sample table for the generation of a database of standards (LCMS)

### Description

An example of a table used to construct a database of standards. This particular table is used to obtain object `LCDBtest`.

### Usage

    data(exptable)

### Format

`exptable` is a `data.frame` summarizing information on the chemical standards used for creating a database.

Column description:

ChemSpiderID

  The Chemspider ID of a specific compound.

compound

  A string containing the (human) readable name of the compound.

formula

  The formula of the compound.

M.ref

  The theoretical value for the observed m/z reference ion. This can be, for example, the protonated (de-protonated) molecular ion, a known adduct or a characteristic fragment.

mz.observed

  The manually validated m/z value of the reference ion.

RTman

  The manually validated retention time value for the standard.

stdFile

  The name (including the path) of the raw data file of the standard.

### Details

Mandatory fields are: `ChemSpiderID`, `mz.observed`, `RTman`, and `stdFile`.

In the current implementation the `M.ref` value is not used in the creation of the DB. The difference between `M.ref` and `m.observed`, however, could be used to construct the mass error surface used during feature annotation.

The sample table is also an element (`Reftable`) of the LCDB list generated by `createSTDdbLC`.

### Author(s)

Pietro Franceschi

### See Also

`createSTDdbLC`

[Package metaMS version 1.16.0 Index]