assignments

An R package for automated molecular formula assignment of ultra-high resolution ESI-MS based metabolomics data

Overview

This R package provides an automated molecular formula assignment approach for electrospray ionisation ultra-high resolution mass spectrometry (ESI-HRMS) metabolomics data. This includes data from direct and flow injection/infustion (FIE-HRMS) fingerprinting as well as liquid chromatography mass spectrometry (LC-HRMS) profiling. The approach includes correlation analysis, relationship calculation, molecular formula generation and selection and graphical component selection based on adducts, isotopes and transformations.

Installation

The assignments package can be installed from GitHub using the following:

remotes::install_github('aberHRML/assignments')

Learn more

The package documentation can be browsed online at https://aberHRML.github.io/assignments/.

If this is your first time using assignments see the vignette for information on how to get started.

If you believe you’ve found a bug in assignments, please file a bug (and, if possible, a reproducible example) at https://github.com/aberHRML/assignments/issues.