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ReSOLUTION

SOLUTIONS for High ReSOLUTION Mass Spectrometry. The name ReSOLUTION comes from both high resolution mass spectrometry data (the basis of the package) and the SOLUTIONS project under which it was developed. This package provides workflow functionality for non-target screening with high resolution mass spectrometry and many functions for interacting with MetFrag. Many colleagues contributed snippets, thoughts and ideas; including those acknowledged as contributors, in individual functions and beyond. Thank you to all of you.

Installing

ReSOLUTION is an R package; see DESCRIPTION file for more details. It can be installed directly from github, e.g. in RStudio:

library(devtools)
install_github("schymane/ReSOLUTION")

Documentation

Individual functions are documented, in many cases extensively, and are best viewed within the R environment, e.g. RStudio. These include examples where possible; the package contains a collection of data to use or links to data in other R packages.

Disclaimer

This is a collection of functions developed over many years, some I would now do very differently. The focus is on getting code out there (rather than stuck on my C drive) to help those of you using our computational mass spec developments in R to interact with them. Some of the newest functions are for features and data not yet available but coming soon - please read the documentation in R carefully. I hope some of you find this helpful as a starting point to develop better things!

Authors

  • Emma Schymanski - LCSB

See also the list of many contributors and names listed in the documentation of individual functions.

License

This project is licensed under the Artistic-2.0 license - see the DESCRIPTION file for details

Acknowledgments

Thanks to the following who have contributed code and thoughts:

  • Michael Stravs, Christoph Ruttkies, Erik Mueller, Steffen Neumann, Tobias Schulze, Martin Loos, Jennifer Schollee, Benedikt Lauper, Antony Williams

To those involved in the cheminformatics toolkits especially (r)CDK and Babel. Special mentions:

  • Rajarshi Guha, Zach Charlop-Powers, John May

To those of you who contributed to all the other packages, functions and discussions over the years.

Finally, to those who were especially continuing sources of patience, encouragement and great (open) science over the years, without whom this would never have made it online:

  • Michele, Christoph, Steffen, Stan & Tony