Comparison of Ranking Methods

Multiple Criteria Decision Making in Supply Chain Management 

---

Wilton DJ, Willett P, Mullier G, Lawson K. Comparison of ranking methods for virtual screening in lead-discovery programmes. J Chem Inf Comput Sci 2003 43 469-74. 

Wilton DJ, Willett P, Lawson K, MuUier G. (2003) Comparison of Ranking Methods for Virtual Screening in Lead-Discovery Programs. /. Chem. Inf. Comp. Set. 43 469-474. 

Part 4 Performing a ranking test to determine if either analytical method or location affects the results as a systematic error (bias) and Part 5 Computing the efficient comparison of two methods as described by Youden and Steiner in reference [7],... 

Whereas the criteria (i) enantioselectivity, (ii) amount of product obtained per amount of catalyst used, and (iv) substrate specificity are of a quantitative nature, the point (iii) availability (though not cost) of a catalyst is only a semi-quantita-tive criterion, and (v) comparison of a method with alternative strategies is even redundant, as the process of comparison of options and their resulting evaluation and ranking are merely different parts of the decision-making process, and are not undertaken in parallel with performance measurements along dimensions of merit. 

This set of articles presents the computational details and actual values for each of the statistical methods shown for collaborative tests. These methods include the use of precision and estimated accuracy comparisons, ANOVA tests, Student s t-testing, The Rank Test for Method Comparison, and the Efficient Comparison of Methods tests. From using these statistical tests the following conclusions can be derived ... 

Sections on matrix algebra, analytic geometry, experimental design, instrument and system calibration, noise, derivatives and their use in data analysis, linearity and nonlinearity are described. Collaborative laboratory studies, using ANOVA, testing for systematic error, ranking tests for collaborative studies, and efficient comparison of two analytical methods are included. Discussion on topics such as the limitations in analytical accuracy and brief introductions to the statistics of spectral searches and the chemometrics of imaging spectroscopy are included. 

Pan, L. et al. 2001. Comparison of chromatographic and spectroscopic methods used to rank compounds for aqueous solubility. J. Pharm. Sci. 90 521. 

The analysis of rank data, what is generally called nonparametric statistical analysis, is an exact parallel of the more traditional (and familiar) parametric methods. There are methods for the single comparison case (just as Student s t-test is used) and for the multiple comparison case (just as analysis of variance is used) with appropriate post hoc tests for exact identification of the significance with a set of groups. Four tests are presented for evaluating statistical significance in rank data the Wilcoxon Rank Sum Test, distribution-free multiple comparisons, Mann-Whitney U Test, and the Kruskall-Wallis nonparametric analysis of variance. For each of these tests, tables of distribution values for the evaluations of results can be found in any of a number of reference volumes (Gad, 1998). 

The selectivity of a method is a measure of how capable it is of measuring the analyte alone in the presence of other compounds contained in the sample. The most selective analytical methods involve a chromatographic separation. Detection methods can be ranked according to their selectivity. A simple comparison is... 

Lunn G, Schmuff NR (1997) HPLC Methods for Pharmaceutical Analysis. Wiley-Intersciences, New York Pan L, Ho Q, Tsutsui K et al. (2001) Comparison of chromatographic and spectroscopic methods used to rank compounds for aqueous solubility. I Pharm Sci 90(4) 521-529 PSOL (PION) http //www.pion-inc.com/pSOL.htm Silveston R, Kronberg B (1994) Accurate measurements of solubility and thermodynamic transfer quantities using reversed-phase liquid-liquid chromatography. I Chrom 659(l) 43-56... 

Permeability of compounds across a cell layer is measured in order to determine the absorption potential of a compound or a chemical series and select compounds for in vivo studies. Apparent permeability coefficients can be used to compare compounds within a series for ranking. Between different laboratories comparison of compounds should be done only on the basis of classification (high, medium, low) since permeability coefficients can differ between the labs (Artursson et al. 2001 see Critical Assessment of the Method). 

Comparison and ranking of sites according to chemical composition or toxicity is done by multivariate nonparametric or parametric statistical methods however, only descriptive methods, such as multidimensional scaling (MDS), principal component analysis (PCA), and factor analysis (FA), show similarities and distances between different sites. Toxicity can be evaluated by testing the environmental sample (as an undefined complex mixture) against a reference sample and analyzing by inference statistics, for example, t-test or analysis of variance (ANOVA). 

---