binneR

Spectral Processing for High Resolution Flow Infusion Mass Spectrometry

A spectral binning approach for flow infusion electrospray high resolution mass spectrometry (FIE-HRMS) metabolome fingerprinting data. The package includes an integrated workflow for generating spectrally binned intensity matrices from converted raw data file formats such as .mzML and .mzXML. There are also tools for plotting chromatograms, spectra and total ion counts.

The methodology is outlined in the article:

Finch, J.P., Wilson, T., Lyons, L., Phillips, H., Beckmann, M. and Draper, J., 2022. Spectral binning as an approach to post-acquisition processing of high resolution FIE-MS metabolome fingerprinting data. Metabolomics, 18(8), pp.1-9.

Installation

To download and install this development version run:

remotes::install_github('aberHRML/binneR')

Learn more

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

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

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