Overview

• Shiny apps
• R Packages
  • Chemistry
  • Data analysis
  • Wrappers for command-line tools
• Matlab functions
• Forks (contributions)
• Obsolete

Shiny apps

• PredRet: Retention time prediction.
• Mass decomposition: Decompose mass to molecular fomulas and simulate isotopic patterns. Live here.

R Packages

Chemistry

• PredRet: Retention time prediction.
• chemhelper: A number of functions to help analyze metabolomics data processed with xcms/CAMERA.
• Auto Process Chemical Standards
• convert.waters.raw: Converts files from Waters .raw format to mzData.
• mwtabR: Parses mwtab data from Metabolomics Workbench.

Data analysis

• massageR: Functions for data massaging in R.
• Rplot.extra: R functions for various plots.

Wrappers for command-line tools

• obabel2R: Functions for calling openbabel executable inside R.
• jchemR: Wrapper functions for the commandline version of jchem (cxcalc).

Matlab functions

• MetaboMAT: A collection of matlab functions useful for dealing with LC-MS metabolomics data.

Forks (contributions)

• xcms
• SelectableRows
• bisoreg
• camb

Obsolete

• rmongodb.quick: Convenience functions and workaround for bugs in rmongodb.
  2014-07-30: The functions were added to rmongodb by Dr. rer. nat. Markus Schmidberger.
• heatmap.3: Replacement function for the R function heatmap.2. This function calculates distance after scaling in contrast to heatmap.2.
  2014-09-14: Use heat.clust in massageR instead together with normal heatmap.2.

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