known_mf

Known formulas; contains formulas for which additional knowledge is available.
This can be also calibration lists.
Due to size reasons the table is restricted to what is covered by standard UME formula library
(mz&lt;=700, elements CHONSP considered).
The original version is part of the UME database and transferred to UME using UTF-8 encoding.
CRAM molecular formulas are taken from the supplementary material that is provided by Hertkorn et al. (2006).

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

known_mf function

A data.table with ~300,000 rows and 14 variables:<dl>
<dt>mz</dt>
<dd>Mass to charge ratio (numeric)</dd><dt>mf</dt>
<dd>molecular formula</dd>
</dl>

Format

Collection of known formulas, for which additional information is available. — known_mf

A data.table with ~300,000 rows and 14 variables:<dl>
<dt>mz</dt>
<dd>Mass to charge ratio (numeric)</dd>

<dt>mf</dt>
<dd>molecular formula</dd>


</dl>

known_mf: Collection of known formulas, for which additional information is available.

Description

Usage

Arguments

Format

See Also

Examples