Some software tools I developed during my PhD to facilitate easier and more reproducible analysis of chemical data.
chromatographR : Chromatographic Data Analysis Toolset
Github
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mzinspectr: Read and Analyze Mass Spectrometry Alignment Files .
Github
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zerenebatchR: Utility for Batch Processing Images in Zerene Stacker .
Github
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ShinyChromViewer: Shiny Gadget for Interactive Viewing and Exploration of Chromatograms .
Github
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VPdtw: Variable Penalty Dynamic Time Warping .
Github
I am also the current maintainer of the VPdtw: Variable Penalty Dynamic Time Warping, originally developed by David Clifford and Glenn Stone . I rescued this package from the CRAN archive and now use it as one of the options in chromatographR for aligning chromatograms.
I have also contributed code to several other open source software projects:
webchem: Chemical Information from the Web
Github
RaMS: R-based access to Mass-Spectrometry data
Entab: * -> TSV