Retention time data from a reverse phase liquid chromatography measured with
a temperature of 35\(^\circ\)C and a flowrate of 0.3ml/min. The same data
is available as an xlsx file in the package. To read it into R use
<code>read_rp_xlsx()</code>. @format A dataframe of 442 metabolites with the following
columns:<dl>
<dt>RT</dt>
<dd>Retention time</dd><dt>SMILES</dt>
<dd>SMILES notation of the metabolite</dd><dt>NAME</dt>
<dd>Name of the metabolite</dd>
</dl>

dataset

A framework for predicting retention times in liquid
chromatography. Users can train custom models for specific
chromatography columns, predict retention times using existing models,
or adjust existing models to account for altered experimental
conditions. The provided functionalities can be accessed either via
the R console or via a graphical user interface. Related work: Bonini
et al. (2020) <doi:10.1021/acs.analchem.9b05765>.

Tobias Schmidt

FastRet

Retention Time Prediction in Liquid Chromatography

Christian Amesoeder

Marian Schoen

Fadi Fadil

Katja Dettmer

Peter Oefner

RP function

An object of class <code>data.frame</code> with 442 rows and 3 columns.

Format

Retention time data from a reverse phase liquid chromatography measured with
a temperature of 35\(^\circ\)C and a flowrate of 0.3ml/min. The same data
is available as an xlsx file in the package. To read it into R use
<code>read_rp_xlsx()</code>. @format A dataframe of 442 metabolites with the following
columns:<dl>
<dt>RT</dt>
<dd>Retention time</dd>

<dt>SMILES</dt>
<dd>SMILES notation of the metabolite</dd>

<dt>NAME</dt>
<dd>Name of the metabolite</dd>


</dl>

RP: Retention Times (RT) measured on a Reverse Phase (RP) Column

Description

Usage

Arguments

Format

See Also