Scientific Workflows

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This page is meant as a starting point for Scientific workflows. Currently it focuses on computer issues, like analysis software and plotting. The idea is to farm each of these headings out to their own page once they become large enough.

Spectrographical analysis

For the analysis of NIR and Raman spectra, Spekwin32 is a commonly used and free package, but it appears a bit older.

For Raman spectra specifically, try RDSS, which is open source and current as of 2013

Chromatography and mass spectrometry

Try OpenChrom.

Publication quality graphics

Spreadsheeting software may suffice for smaller datasets, but a dedicated scientific graphing package makes dealing with larger datasets easier.

  • SciDAVis allows analysis and plotting of data
  • Veusz appears more recent (it has a 2013 release)
  • You could also use a programming environment like Octave, Python or R.

Scientific workflow packages

There are a number of these packages, which automate various steps in the scientific workflow, such as gathering data, processing, postprocessing and visualising the results.

VisTrails is a promising system which also preserves provenance of the data.