lib_demo

Contains a small molecular formula library for demonstration and
validation purposes. Complete formula libraries are available
in the 'ume.formulas' data package.

datasets

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

lib_demo function

A data.table having ~115,111 rows and 12 variables:<dl>
<dt>vkey</dt>
<dd>First two digits represent the formula library version;
last digits are unique identifiers for each formula</dd><dt>mf</dt>
<dd>Neutral molecular formula (no differentiation of isotopes)</dd><dt>mass</dt>
<dd>Calculated exact neutral mass of a formula (based on ume::masses)</dd>
</dl>

Format

Demo formula library (200 - 300 Da, neutral mass) — lib_demo

A data.table having ~115,111 rows and 12 variables:<dl>
<dt>vkey</dt>
<dd>First two digits represent the formula library version;
last digits are unique identifiers for each formula</dd>

<dt>mf</dt>
<dd>Neutral molecular formula (no differentiation of isotopes)</dd>

<dt>mass</dt>
<dd>Calculated exact neutral mass of a formula (based on ume::masses)</dd>


</dl>

lib_demo: Demo formula library (200 - 300 Da, neutral mass)

Description

Usage

Arguments

Format

See Also

Examples