Unknown value, library function

FIGURE 6.2 Representation of multivariate data by icons, faces, and music for human cluster analysis and classification in a demo example with mass spectra. Mass spectra have first been transformed by modulo-14 summation (see Section 7.4.4) and from the resulting 14 variables, 8 variables with maximum variance have been selected and scaled to integer values between 1 and 5. A, typical pattern for aromatic hydrocarbons B, typical pattern for alkanes C, typical pattern for alkenes 1 and 2, unknowns (2-methyl-heptane and meta-xylene). The 5x8 data matrix has been used to draw faces (by function faces in the R-library Tea-chingDemos ), segment icons (by R-function stars ), and to create small melodies (Varmuza 1986). Both unknowns can be easily assigned to the correct class by all three representations. 

Novelty relates to uncommon, or previously unknown, combinations of core structures and functional groups. A patent position will focus on the character of the core structure, so novelty measurement can be one of the tools to strengthen the compound library in anticipation of a promising lead compound. But is the real value of novelty based on measuring a compound against what compounds are already successful drugs or on what compounds are entirely new, regardless of their medicinal qualities Or, to put it more simply, how much chemistry have we already seen ... 

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