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Clustering and visualization of powder-diffraction data
International Tables for Crystallography (2018). Vol. H, ch. 3.8, pp. 325-343 [ doi:10.1107/97809553602060000953 ]
... further examples see Barr et al. (2004b ,c ) and Barr, Dong, Gilmore & Faber (2004) .] 3.8.3.2. Estimating the number of clusters ... 1974 ) (CH) test: A centroid is defined for each cluster. W denotes the total within-cluster sum of squared distances about ... 1985 ). This chooses the value of c that minimizes W(c) is the sum of all the within-cluster ...
Quality control
International Tables for Crystallography (2018). Vol. H, Section 3.8.10, p. 342 [ doi:10.1107/97809553602060000953 ]
... of reference measurements. References Gilmore, C. J., Barr, G. & Paisley, W. (2004). High-throughput powder diffraction. I. A new approach ...
An example combining PXRD and Raman data
International Tables for Crystallography (2018). Vol. H, Section 3.8.9.1, p. 342 [ doi:10.1107/97809553602060000953 ]
... with very little usable signal. References Barr, G., Cunningham, G., Dong, W., Gilmore, C. J. & Kojima, T. (2009). High-throughput powder ...
[more results from section 3.8.9 in volume H]
Using spectroscopic data
International Tables for Crystallography (2018). Vol. H, Section 3.8.8, pp. 339-340 [ doi:10.1107/97809553602060000953 ]
... Boccaleri, E., Carniato, F., Croce, G., Viterbo, D., van Beek, W., Emerich, H. & Milanesio, M. (2007). In situ simultaneous Raman ...
Example: inorganic mixtures
International Tables for Crystallography (2018). Vol. H, Section 3.8.7.1, pp. 338-339 [ doi:10.1107/97809553602060000953 ]
... For further details of this method with organic samples, see Dong et al. (2008 ). References Dong, W., Gilmore, C., Barr, G., Dallman, C., Feeder, N. & Terry, ...
[more results from section 3.8.7 in volume H]
Phase transitions in ammonium nitrate
International Tables for Crystallography (2018). Vol. H, Section 3.8.6.2, pp. 335-337 [ doi:10.1107/97809553602060000953 ]
... data in a single diagram. References Herrmann, M. J. & Engel, W. (1997). Phase transitions and lattice dynamics of ammonium nitrate. ...
[more results from section 3.8.6 in volume H]
The PolySNAP program and DIFFRAC.EVA
International Tables for Crystallography (2018). Vol. H, Section 3.8.5.3, p. 333 [ doi:10.1107/97809553602060000953 ]
... PolySNAP computer program (Barr et al., 2004a ,b ,c ; Barr, Dong, Gilmore & Faber, 2004 ; Barr, Dong & Gilmore, 2009 ), which was developed from the SNAP-D software ... following sections are based on its use. References Barr, G., Dong, W. & Gilmore, C. J. (2004a). High-throughput powder ...
[more results from section 3.8.5 in volume H]
Powder data as a tree: the minimum spanning trees
International Tables for Crystallography (2018). Vol. H, Section 3.8.4.2.3, p. 331 [ doi:10.1107/97809553602060000953 ]
Powder data as a tree: the minimum spanning trees 3.8.4.2.3. Powder data as a tree: the minimum spanning trees The minimum spanning tree (MST) displays the MMDS plot as a tree whose points are the data from the MMDS calculation (in three dimensions) and whose weights are the distances between these ...
[more results from section 3.8.4 in volume H]
Amorphous samples
International Tables for Crystallography (2018). Vol. H, Section 3.8.3.7, p. 329 [ doi:10.1107/97809553602060000953 ]
... of amorphous content, which further complicates matters. References Barr, G., Dong, W. & Gilmore, C. J. (2004a). High-throughput powder diffraction. II. ...
[more results from section 3.8.3 in volume H]
Generation of the correlation and distance matrices
International Tables for Crystallography (2018). Vol. H, Section 3.8.2.5, pp. 326-327 [ doi:10.1107/97809553602060000953 ]
Generation of the correlation and distance matrices 3.8.2.5. Generation of the correlation and distance matrices Using equation (3.8.3) , a correlation matrix is generated in which a set of n patterns is matched with every other to give a symmetric (n × n) correlation matrix [rho] with unit diagonal. The matrix [rho] can ...
[more results from section 3.8.2 in volume H]
International Tables for Crystallography (2018). Vol. H, ch. 3.8, pp. 325-343 [ doi:10.1107/97809553602060000953 ]
... further examples see Barr et al. (2004b ,c ) and Barr, Dong, Gilmore & Faber (2004) .] 3.8.3.2. Estimating the number of clusters ... 1974 ) (CH) test: A centroid is defined for each cluster. W denotes the total within-cluster sum of squared distances about ... 1985 ). This chooses the value of c that minimizes W(c) is the sum of all the within-cluster ...
Quality control
International Tables for Crystallography (2018). Vol. H, Section 3.8.10, p. 342 [ doi:10.1107/97809553602060000953 ]
... of reference measurements. References Gilmore, C. J., Barr, G. & Paisley, W. (2004). High-throughput powder diffraction. I. A new approach ...
An example combining PXRD and Raman data
International Tables for Crystallography (2018). Vol. H, Section 3.8.9.1, p. 342 [ doi:10.1107/97809553602060000953 ]
... with very little usable signal. References Barr, G., Cunningham, G., Dong, W., Gilmore, C. J. & Kojima, T. (2009). High-throughput powder ...
[more results from section 3.8.9 in volume H]
Using spectroscopic data
International Tables for Crystallography (2018). Vol. H, Section 3.8.8, pp. 339-340 [ doi:10.1107/97809553602060000953 ]
... Boccaleri, E., Carniato, F., Croce, G., Viterbo, D., van Beek, W., Emerich, H. & Milanesio, M. (2007). In situ simultaneous Raman ...
Example: inorganic mixtures
International Tables for Crystallography (2018). Vol. H, Section 3.8.7.1, pp. 338-339 [ doi:10.1107/97809553602060000953 ]
... For further details of this method with organic samples, see Dong et al. (2008 ). References Dong, W., Gilmore, C., Barr, G., Dallman, C., Feeder, N. & Terry, ...
[more results from section 3.8.7 in volume H]
Phase transitions in ammonium nitrate
International Tables for Crystallography (2018). Vol. H, Section 3.8.6.2, pp. 335-337 [ doi:10.1107/97809553602060000953 ]
... data in a single diagram. References Herrmann, M. J. & Engel, W. (1997). Phase transitions and lattice dynamics of ammonium nitrate. ...
[more results from section 3.8.6 in volume H]
The PolySNAP program and DIFFRAC.EVA
International Tables for Crystallography (2018). Vol. H, Section 3.8.5.3, p. 333 [ doi:10.1107/97809553602060000953 ]
... PolySNAP computer program (Barr et al., 2004a ,b ,c ; Barr, Dong, Gilmore & Faber, 2004 ; Barr, Dong & Gilmore, 2009 ), which was developed from the SNAP-D software ... following sections are based on its use. References Barr, G., Dong, W. & Gilmore, C. J. (2004a). High-throughput powder ...
[more results from section 3.8.5 in volume H]
Powder data as a tree: the minimum spanning trees
International Tables for Crystallography (2018). Vol. H, Section 3.8.4.2.3, p. 331 [ doi:10.1107/97809553602060000953 ]
Powder data as a tree: the minimum spanning trees 3.8.4.2.3. Powder data as a tree: the minimum spanning trees The minimum spanning tree (MST) displays the MMDS plot as a tree whose points are the data from the MMDS calculation (in three dimensions) and whose weights are the distances between these ...
[more results from section 3.8.4 in volume H]
Amorphous samples
International Tables for Crystallography (2018). Vol. H, Section 3.8.3.7, p. 329 [ doi:10.1107/97809553602060000953 ]
... of amorphous content, which further complicates matters. References Barr, G., Dong, W. & Gilmore, C. J. (2004a). High-throughput powder diffraction. II. ...
[more results from section 3.8.3 in volume H]
Generation of the correlation and distance matrices
International Tables for Crystallography (2018). Vol. H, Section 3.8.2.5, pp. 326-327 [ doi:10.1107/97809553602060000953 ]
Generation of the correlation and distance matrices 3.8.2.5. Generation of the correlation and distance matrices Using equation (3.8.3) , a correlation matrix is generated in which a set of n patterns is matched with every other to give a symmetric (n × n) correlation matrix [rho] with unit diagonal. The matrix [rho] can ...
[more results from section 3.8.2 in volume H]
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