Macs in Chemistry

Insanely Great Science


I’ve just added Maltcms to the spectroscopy page.

Maltcms, short for "Modular Application Toolkit for Chromatography Mass-Spectrometry" is an application framework mainly suited for developers working in the domain of bioinformatics for metabolomics and proteomics. Its aim is to provide reusable, efficient datastructures, abstracting from the various low-level data-formats like netcdf (ANDIMS), mzXML, mzData and mzML and providing consistent access to data features like mass spectra, chromatograms and metadata. Furthermore, Maltcms provides a platform for the implementation and execution of processing pipelines. New and existing algorithms can be easily implemented or included and executed together with existing processing elements

Maui - Maltcms User Interface is also in beta testing.

Maui is an application for visualization, exploration and processing of raw data from GC/LC-MS and GCxGC-MS experiments. Release 1.0 beta2 Available Features

  • chromatogram view (1D and 2D) with interactive selection of mass spectra and database query
  • integration of custom scripts for raw data and csv type data via Groovy
  • charting of csv and raw data
  • import and visualization of Maltcms processing results
  • interactive peak exploration
  • manual refinement of peak lists
  • statistical evaluation of peak tables
  • 3D viewer with interactive peak exploration for 2D chromatograms based on jzy3D
  • GNU-R integration
  • 3D PCA viewer
  • pipeline runner for Maltcms