uplot_heteroatoms

Produces a boxplot visualizing the distribution of mass accuracy (<code>ppm</code>)
for different heteroatom combinations (<code>nsp_type</code>) defined by the number
of nitrogen (N), sulfur (S), and phosphorus (P) atoms in each formula.
The plot can be returned as either a ggplot object or as an interactive
plotly object (<code>plotly = TRUE</code>). An optional “UltraMassExplorer”
watermark can be added.

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

uplot_heteroatoms function

<dl><dt>df</dt>
<dd>A <code>data.table</code> containing at least:<ul>
<li><code>nsp_type</code>: character or factor indicating heteroatom combinations</li>
<li><code>ppm</code>: numeric mass accuracy values</li>
</ul></dd>
<dt>col</dt>
<dd>Character. Box color. Default <code>"grey"</code>.</dd>
<dt>gg_size</dt>
<dd>Base text size for <code>theme_uplots()</code>. Default = 12.</dd>
<dt>logo</dt>
<dd>Logical. If TRUE, adds a UME caption.</dd>
<dt>plotly</dt>
<dd>Logical. If TRUE, return interactive plotly object.</dd></dl>

Arguments

Heteroatom Combination vs Mass Accuracy — uplot_heteroatoms

<dl>

<dt>df</dt>
<dd>A <code>data.table</code> containing at least:<ul>
<li><code>nsp_type</code>: character or factor indicating heteroatom combinations</li>
<li><code>ppm</code>: numeric mass accuracy values</li>
</ul></dd>


<dt>col</dt>
<dd>Character. Box color. Default <code>"grey"</code>.</dd>


<dt>gg_size</dt>
<dd>Base text size for <code>theme_uplots()</code>. Default = 12.</dd>


<dt>logo</dt>
<dd>Logical. If TRUE, adds a UME caption.</dd>


<dt>plotly</dt>
<dd>Logical. If TRUE, return interactive plotly object.</dd>

</dl>

uplot_heteroatoms: Heteroatom Combination vs Mass Accuracy

Description

Usage

Value

Arguments

See Also

Examples