International
Tables for
Crystallography
Volume H
Powder diffraction
Edited by C. J. Gilmore, J. A. Kaduk and H. Schenk

International Tables for Crystallography (2018). Vol. H, ch. 3.8, p. 328

Table 3.8.2 

C. J. Gilmore,a G. Barra and W. Donga*

aDepartment of Chemistry, University of Glasgow, University Avenue, Glasgow, G12 8QQ, UK
Correspondence e-mail:  chris@chem.gla.ac.uk

Table 3.8.2| top | pdf |
Estimate of the number of clusters for the 23 sample data set for doxazosin

There are five polymorphs present, plus two mixtures of these polymorphs. The maximum estimate is 7; the minimum estimate is 4; the combined weighted estimate of the number of clusters is 6, and the median value is 5. The dendrogram cut level is set to give 5 clusters, and the lower and upper confidence limits are 4 and 7, respectively.

MethodNo. of clusters
Principal-component analysis (non-transformed matrix) 5
Principal-component analysis (transformed matrix) 4
Multidimensional metric scaling 4
γ statistic using single linkage 7
CH statistic using single linkage 7
C statistic using single linkage
γ statistic using group averages 7
CH statistic using group averages 5
C statistic using group averages
γ statistic using sum of squares
CH statistic using sum of squares 5
C statistic using sum of squares
γ statistic using complete linkage
CH statistic using complete linkage 5
C statistic using complete linkage