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Towards polypotent natural products: The Derringer desirability approach and nonparametric ranking for multicriteria evaluation of essential oils
Author(s) -
Andrić Filip Lj.
Publication year - 2018
Publication title -
journal of chemometrics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.47
H-Index - 92
eISSN - 1099-128X
pISSN - 0886-9383
DOI - 10.1002/cem.3050
Subject(s) - ranking (information retrieval) , normalization (sociology) , transformation (genetics) , computer science , standardization , nonparametric statistics , mathematics , biochemical engineering , microbiology and biotechnology , machine learning , statistics , data mining , artificial intelligence , biology , engineering , biochemistry , sociology , anthropology , gene , operating system
Abstract Chemical complexity of natural products often results in their pharmacological polypotency. However, selecting a natural product with desirable activity profile is not a straightforward task, especially if optimization of one feature results in deterioration of other facets. Recently, in the field of multiobjective optimization, the sum of ranking differences (SRD) has emerged as a simple and statistically sound method for fusion of multiple criteria. However, the data pretreatment seems to strongly influence the ranking outcome, which may lead to ambiguous or even false interpretations. Therefore, in the present study, the data of 55 essential oils originated from different plant species and tested on multiple bacterial and fungal strains as well as 4 antioxidative assays were studied. Essential oils were ranked using the classical Deringer desirability approach, and results were compared with the SRD analysis of primary activity data as well as the previously row‐wise standardized data, normalized data, and the data scaled to fit the preferences. Ultimately, the most promising candidate (polypotent) essential oils, as well as the most resilient and most sensitive bacterial and fungal strains, and antioxidative assays were identified. Data transformation based on the Deringer desirability approach, compared with the data that have not been previously transformed or those that transformed using a row‐wise standardization or normalization to the unit length vector, seemed to be the crucial step providing the sound and meaningful SRD ranking.