.prepare_peaklist_columns

Internal helper for <code>as_peaklist()</code> that ensures essential structural
columns required for UME processing are present. Specifically:<ul>
<li>If <code>file_id</code> is missing but a character column such as <code>file</code> or
<code>link_rawdata</code> exists, file_id is generated as a unique integer
per distinct value in that column.</li>
<li>If no such identifier exists, <code>file_id := 1L</code> is assigned.</li>
<li>Adds <code>peak_id</code> if missing (using <code>.I</code>)</li>
<li>Converts <code>file_id</code> to integer type</li>
</ul>

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

.prepare_peaklist_columns function

<dl><dt>pl</dt>
<dd>A <code>data.table</code> representing a peaklist.</dd></dl>

Arguments

Ensure required peaklist columns are present — .prepare_peaklist_columns

<dl>

<dt>pl</dt>
<dd>A <code>data.table</code> representing a peaklist.</dd>

</dl>

.prepare_peaklist_columns: Ensure required peaklist columns are present

Description

Usage

Value

Arguments