subset_known_mf

Subset all molecular formulas that are present in one or more
categories of ume::known_mf. Based on presence / absence.

misc

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

subset_known_mf 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>select_category</dt>
<dd>List of category names that should be selected</dd>
<dt>exclude_category</dt>
<dd>List of category names that should be ignored</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

Subsetting known molecular formula categories — subset_known_mf

<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>select_category</dt>
<dd>List of category names that should be selected</dd>


<dt>exclude_category</dt>
<dd>List of category names that should be ignored</dd>


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


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

</dl>

subset_known_mf: Subsetting known molecular formula categories

Description

Usage

Value

Arguments

See Also

Examples