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. 2017 Apr 15;31(7):658-662.
doi: 10.1002/rcm.7823.

Interactive van Krevelen diagrams - Advanced visualisation of mass spectrometry data of complex mixtures

William Kew  1 , John W T Blackburn  1 , David J Clarke  1 , Dušan Uhrín  1
Affiliations

Interactive van Krevelen diagrams - Advanced visualisation of mass spectrometry data of complex mixtures

William Kew et al. Rapid Commun Mass Spectrom. .
No abstract available

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Figures

Figure 1
Figure 1
Overview screenshot of the i‐van Krevelen Main Page. Four sub‐plots are shown, from top left clockwise, van Krevelen, centroid mass spectrum, DBE vs C #, and AI(mod) vs C #. The scatter plots have points sized per their relative abundance, while the colour scales represent either m/z range (van Krevelen) or oxygen number (DBE vs C# and AI(mod) vs C#). [Colour figure can be viewed at wileyonlinelibrary.com]
Figure 2
Figure 2
Screenshots of the van Krevelen and centroid mass spectrum plots with two different selections of data points. The top frame shows that the selection of the most abundant ions only represents a small range of chemical diversity on the van Krevelen plots, whilst the bottom frame shows that the least abundant ions, “the grass”, represent the true chemical diversity of the spectrum. [Colour figure can be viewed at wileyonlinelibrary.com]
Figure 3
Figure 3
Screenshots of the centroid mass spectrum showing an overlay of peaks which represent isotopomers (green) and peaks which could not be assigned a molecular formula (red). The bottom frame shows a zoomed in region of m/z 397–400, clearly showing the monoisotopic peaks and their associated 13C isotopomers. Those peaks not assigned may be secondary isotope peaks, e.g. with two 13C atoms or a single 18O atom. [Colour figure can be viewed at wileyonlinelibrary.com]
See this image and copyright information in PMC

References

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