order_columns

Take most prominent columns required for data evaluation first - followed by all other columns.

misc

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

order_columns function

<dl><dt>mfd</dt>
<dd>data.table with molecular formula data as derived from
<code>ume::assign_formulas</code>. Column names of elements/isotopes must match names in
the <code>isotope</code> column of <code>ume::masses</code>; values are integers representing
counts per formula.</dd>
<dt>col_order</dt>
<dd>A list of column names that defines the order of columns of mfd. Default is:
cols = c("sample_tag", "sample_id", "file", "file_id", "peak_id", "i_magnitude", "norm_int", "m", "m_cal", "ppm", "nm", "mf", "dbe",
"c", "h", "n", "o", "p", "s", "hc", "oc", "nc", "sc", "ai", "z", "kmd")
If "cols" is NULL the default order is applied.</dd>
<dt>...</dt>
<dd>Additional arguments passed to methods.</dd></dl>

Arguments

Order columns — order_columns

<dl>

<dt>mfd</dt>
<dd>data.table with molecular formula data as derived from
<code>ume::assign_formulas</code>. Column names of elements/isotopes must match names in
the <code>isotope</code> column of <code>ume::masses</code>; values are integers representing
counts per formula.</dd>


<dt>col_order</dt>
<dd>A list of column names that defines the order of columns of mfd. Default is:
cols = c("sample_tag", "sample_id", "file", "file_id", "peak_id", "i_magnitude", "norm_int", "m", "m_cal", "ppm", "nm", "mf", "dbe",
"c", "h", "n", "o", "p", "s", "hc", "oc", "nc", "sc", "ai", "z", "kmd")
If "cols" is NULL the default order is applied.</dd>


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

</dl>

order_columns: Order columns

Description

Usage

Value

Arguments

See Also

Examples