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author eslerm
date Thu, 20 Dec 2018 13:36:56 -0500
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vkmz v1.4dev1

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.