.as_peaklist_from_numeric

Converts a simple numeric vector containing m/z values into a minimal
UME peaklist. This is useful when users want to perform direct
formula assignment on a single spectrum represented only by m/z values.
The generated peaklist contains:<ul>
<li><code>mz</code> (copied from input)</li>
<li><code>i_magnitude</code> (set to 1 for all peaks)</li>
<li><code>file_id</code> = 1L</li>
</ul>A <code>"col_history"</code> attribute is added to track that the object was
constructed from a numeric vector.

internal

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

.as_peaklist_from_numeric function

<dl><dt>x</dt>
<dd>Numeric vector of m/z values.</dd></dl>

Arguments

Converts a simple numeric vector containing m/z values into a minimal
UME peaklist. This is useful when users want to perform direct
formula assignment on a single spectrum represented only by m/z values.
The generated peaklist contains:<ul>
<li><code>mz</code> (copied from input)</li>
<li><code>i_magnitude</code> (set to 1 for all peaks)</li>
<li><code>file_id</code> = 1L</li>
</ul>

A <code>"col_history"</code> attribute is added to track that the object was
constructed from a numeric vector.

Convert numeric m/z vector into minimal peaklist — .as_peaklist_from_numeric

<dl>

<dt>x</dt>
<dd>Numeric vector of m/z values.</dd>

</dl>

.as_peaklist_from_numeric: Convert numeric m/z vector into minimal peaklist

Description

Usage

Value

Arguments

See Also