calc_neutral_mass

Calculates neutral molecular masses for singly charged ions with full numerical
precision. No user options are modified.
The conversion used is:<ul>
<li>negative mode: m = mz + 1.0072763</li>
<li>positive mode: m = mz - 1.0072763</li>
<li>neutral: m = mz</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

calc_neutral_mass function

<dl><dt>mz</dt>
<dd>Numeric vector of m/z values (&gt; 0).</dd>
<dt>pol</dt>
<dd>Character: <code>"neg"</code>, <code>"pos"</code>, or <code>"neutral"</code>.</dd>
<dt>...</dt>
<dd>Additional arguments passed to methods.</dd></dl>

Arguments

Calculate neutral molecular mass — calc_neutral_mass

<dl>

<dt>mz</dt>
<dd>Numeric vector of m/z values (&gt; 0).</dd>


<dt>pol</dt>
<dd>Character: <code>"neg"</code>, <code>"pos"</code>, or <code>"neutral"</code>.</dd>


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

</dl>

calc_neutral_mass: Calculate neutral molecular mass

Description

Usage

Value

Arguments

See Also

Examples