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Figure 4 | BMC Bioinformatics

Figure 4

From: Metabolite signal identification in accurate mass metabolomics data with MZedDB, an interactive m/z annotation tool utilising predicted ionisation behaviour 'rules'

Figure 4

Investigation of mathematically related signals in a sample matrix. (A) A typical predicted cluster of mathematically related ions from the full matrix of signals derived from FT-ICR-MS analysis of infected Brachypodium distachyon plants with potassium adduct highlighted. Relative intensity ratios of predicted isotopes are highlighted in yellow. (B) Adducts table output following MZedDB PIP search (positive ion) for m/z 156.0421. (C) Isotope ratio predictions table output from MZedDB for m/z 156.0421 with isotopes shown in Figure 4A highlighted in yellow. (D) MZedDB output following a PIP search with the molecular formula C5H11KNO2 of All databases (left panel) used to construct MZedDB, or following restriction of search to just grasses database entries in KEGG (right panel). Inset shows structure of betaine and valine.

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BMC Bioinformatics

ISSN: 1471-2105

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