Institute for Advanced Biosciences Keio University
TriDAMP MathDAMP extension for three-way comparisons of metabolite profiles
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Three-way comparison of metabolite profiles is performed by calculating the color specifications representing the three-way difference for all corresponding datapoints. MathDAMP functionality is used to normalize the datasets. The results are displayed on density plots.
To calculate the color specifications for a three-way comparison, the three compared valued are assigned characteristic hues (red, green, and blue) from a circular hue range (HSB color model). From the three compared values, the two most distant are found - as measured by the absolute value of their difference. A color gradient determied by the characteristic hues of the two most distant values is then selected. The hue specifier for the color representing the three-way difference is then selected from this gradient according to the relative position of the third value between the two most distant values. The resulting hue is red, if the second and third value are identical and the first value is different (green if the first and third values are identical and the second value is different; yellow if the third value lies half-way between the first and second values, etc.). The saturation specifier for the color representing the three-way difference is calculated according to the extent of the difference between the most distant values and the brightness specifier is set to 1. For a more detailed description of the color-coding procedure please refer to Baran et al.
Overlaid chromatograms corresponding to the most significant differences from the three-way comparisons can be generated in a ranked order.
Some example notebooks are available in the Examples section.
TriDAMP package is available for academic use upon request.