plot_frm

Creates scatter plots of measured vs. predicted retention times (RT) for a
FastRet Model (FRM). Supports plotting cross-validation (CV) predictions and
fitted predictions on the training set, as well as their adjusted variants
when the model has been adjusted via <code>adjust_frm()</code>. Coloring highlights
points within 1 minute of the identity line and simple outliers.

public

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

plot_frm function

<dl><dt>frm</dt>
<dd>An object of class <code>frm</code> as returned by <code>train_frm()</code>.</dd>
<dt>type</dt>
<dd>Plot type. One of:<ul>
<li>"scatter.cv": CV predictions for the training set</li>
<li>"scatter.cv.adj": CV predictions for the adjustment set (requires <code>frm$adj</code>)</li>
<li>"scatter.train": Model predictions for the training set</li>
<li>"scatter.train.adj": Adjusted model predictions for the adjustment set (requires <code>frm$adj</code>)</li>
</ul></dd>
<dt>trafo</dt>
<dd>Transformation applied for display. One of:<ul>
<li>"identity": no transformation</li>
<li>"log2": apply log2 transform to axes (metrics are computed on raw values)</li>
</ul></dd></dl>

Arguments

Plot predictions for a FastRet model — plot_frm

<dl>

<dt>frm</dt>
<dd>An object of class <code>frm</code> as returned by <code>train_frm()</code>.</dd>


<dt>type</dt>
<dd>Plot type. One of:<ul>
<li>"scatter.cv": CV predictions for the training set</li>
<li>"scatter.cv.adj": CV predictions for the adjustment set (requires <code>frm$adj</code>)</li>
<li>"scatter.train": Model predictions for the training set</li>
<li>"scatter.train.adj": Adjusted model predictions for the adjustment set (requires <code>frm$adj</code>)</li>
</ul></dd>


<dt>trafo</dt>
<dd>Transformation applied for display. One of:<ul>
<li>"identity": no transformation</li>
<li>"log2": apply log2 transform to axes (metrics are computed on raw values)</li>
</ul></dd>

</dl>

plot_frm: Plot predictions for a FastRet model

Description

Usage

Value

Arguments

Examples