FastRet

FastRet is an R package for predicting retention times in liquid chromatography. It can be used through the R console or through a graphical user interface (GUI). The package's key features include the ability to

1. Train new predictive models specific for your own chromatography column
2. Use pre-trained models to predict retention times of molecules
3. Adjust pre-trained models to accommodate modifications in chromatography columns

Installation

You can install the development version of FastRet from GitHub by entering the following commands in an R session:

if (Sys.which("java")[1] == "") stop("Please install a Java SDK first.")
install.packages("pak")
pak::pkg_install("spang-lab/FastRet")

For further details see Installation.

Usage

The easiest way to use FastRet is through its GUI. To start the GUI, install the package and then run the following command in an interactive R terminal:

FastRet::start_gui()

After running the above code, you should see an output like

Listening on http://localhost:8080

in your R console. This means that the GUI is now running and you can access it via the URL http://localhost:8080 in your browser. If your terminal supports it, you can also just click on the displayed link.

By default, the GUI opens in Mode Train new Model. To apply or adjust pretrained models, select mode Predict Retention Time or Adjust existing Model instead. For more information about the individual modes and the various input fields, click on the little question mark symbols next to the different input fields or have a look at the documentation page for GUI Usage.

Documentation

FastRet's documentation is available at spang-lab.github.io/FastRet. It includes pages about

• GUI Usage
• CLI Usage
• Package Internals
• Contribution Guidelines
• Function Reference