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annotate README @ 10:b3055eaa7c9c draft

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planemo upload for repository https://github.com/HegemanLab/VKMZ commit 722cd42705f87f2dc11aa6984ae0836ad4ca41a6-dirty
author eslerm
date Thu, 20 Dec 2018 13:36:56 -0500
parents b0ce669ce794
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b0ce669ce794 planemo upload for repository https://github.com/HegemanLab/VKMZ commit 722cd42705f87f2dc11aa6984ae0836ad4ca41a6-dirty
eslerm
parents: 6
diff changeset
1 vkmz v1.4dev1
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35b984684450 planemo upload for repository https://github.com/HegemanLab/VKMZ commit 5ef8d2b36eb35ff5aad5d5e9b78c38405fc95c1a
eslerm
parents: 5
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b0ce669ce794 planemo upload for repository https://github.com/HegemanLab/VKMZ commit 722cd42705f87f2dc11aa6984ae0836ad4ca41a6-dirty
eslerm
parents: 6
diff changeset
3 vkmz predicts molecular formulas by searching a known mass-formula dictionary for a feature observed by a mass spectrometer. Elemental ratios for predicted-features are calculated to create the carbon-to-oxygen and carbon-to-hydrogen axis of a van Krevelen Diagram (VKD). VKD's are a convenient visualization tool for briefly conveying the constituents of a complex MS mixture (e.g., untargeted plant metabolomics). As output predicted-feature are saved to a tabular file, an interactive VKD web page, and other optional formats.