eval_isotopes

Add isotope information to the parent mass and optionally remove isotopoloques from mfd table.
Required for further data evaluation that considers isotope information.

Provides tools for assigning molecular formulas from exact masses
obtained by ultrahigh-resolution mass spectrometry. The methodology follows
the workflow described in Leefmann et al. (2019) <doi:10.1002/rcm.8315>.
The package supports the inspection, filtering and visualization of
molecular formula data and includes utilities for calculating common
molecular parameters (e.g., double bond equivalents, DBE). A graphical
user interface is available via the 'shiny'-based 'ume' application.

Boris Koch

Ultrahigh-Resolution Mass Spectrometry Data Evaluation for
Complex Organic Matter

eval_isotopes function

<dl><dt>mfd</dt>
<dd>data.table with molecular formula data as derived from
<code>ume::assign_formulas</code>. Column names of elements/isotopes must match names in
the <code>isotope</code> column of <code>ume::masses</code>; values are integers representing
counts per formula.</dd>
<dt>remove_isotopes</dt>
<dd>If set to TRUE (default), all entries for isotopologues are removed from mfd.
The main isotope information for each parent ion is still maintained in the "intxy"-columns.</dd>
<dt>verbose</dt>
<dd>logical; if <code>TRUE</code>, show progress messages.</dd>
<dt>...</dt>
<dd>Additional arguments passed to methods.</dd></dl>

Arguments

Author

Evaluate isotope information — eval_isotopes

<dl>

<dt>mfd</dt>
<dd>data.table with molecular formula data as derived from
<code>ume::assign_formulas</code>. Column names of elements/isotopes must match names in
the <code>isotope</code> column of <code>ume::masses</code>; values are integers representing
counts per formula.</dd>


<dt>remove_isotopes</dt>
<dd>If set to TRUE (default), all entries for isotopologues are removed from mfd.
The main isotope information for each parent ion is still maintained in the "intxy"-columns.</dd>


<dt>verbose</dt>
<dd>logical; if <code>TRUE</code>, show progress messages.</dd>


<dt>...</dt>
<dd>Additional arguments passed to methods.</dd>

</dl>

eval_isotopes: Evaluate isotope information

Description

Usage

Value

Arguments

Author

See Also

Examples