An example of a table used to construct a database of
standards. This particular table is used to obtain object
exptable is a
data.frame summarizing information on the
chemical standards used for creating a database.
The Chemspider ID of a specific compound.
A string containing the (human) readable name of the compound.
The formula of the compound.
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.
The manually validated m/z value of the reference ion.
The manually validated retention time value for the standard.
The name (including the path) of the raw data file of the standard.
Mandatory fields are:
In the current implementation the
M.ref value is not used in the
creation of the DB. The difference between
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
Add the following code to your website.
For more information on customizing the embed code, read Embedding Snippets.