uplot_reproducibility

Computes reproducibility of sample analyses based on the relative intensity
column (<code>norm_int</code>). For each molecular formula (<code>mf</code>), the function calculates:<ul>
<li>number of occurrences (<code>N</code>)</li>
<li>median relative intensity (<code>ri</code>)</li>
<li>relative standard deviation (RSD = sd/median × 100)</li>
</ul>It also bins <code>ri</code> into integer bins and calculates the median RSD per bin.
The function returns:<ul>
<li>processed tables</li>
<li>two ggplot2 objects:<ul>
<li>intensity vs RSD scatter plot</li>
<li>binned median RSD plot</li>
</ul></li>
</ul>

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_reproducibility function

<dl><dt>df</dt>
<dd>A data.table or data.frame containing at least columns <code>mf</code>
and the intensity column defined in <code>ri</code>.</dd>
<dt>ri</dt>
<dd>Character string: name of the intensity column. Default: <code>"norm_int"</code>.</dd></dl>

Arguments

Computes reproducibility of sample analyses based on the relative intensity
column (<code>norm_int</code>). For each molecular formula (<code>mf</code>), the function calculates:<ul>
<li>number of occurrences (<code>N</code>)</li>
<li>median relative intensity (<code>ri</code>)</li>
<li>relative standard deviation (RSD = sd/median × 100)</li>
</ul>

It also bins <code>ri</code> into integer bins and calculates the median RSD per bin.
The function returns:<ul>
<li>processed tables</li>
<li>two ggplot2 objects:<ul>
<li>intensity vs RSD scatter plot</li>
<li>binned median RSD plot</li>
</ul></li>
</ul>

Check Reproducibility of Sample Analyses — uplot_reproducibility

<dl>

<dt>df</dt>
<dd>A data.table or data.frame containing at least columns <code>mf</code>
and the intensity column defined in <code>ri</code>.</dd>


<dt>ri</dt>
<dd>Character string: name of the intensity column. Default: <code>"norm_int"</code>.</dd>

</dl>

uplot_reproducibility: Check Reproducibility of Sample Analyses

Description

Usage

Value

Arguments

See Also

Examples