Clustering and visualization of powder-diffraction data
Gilmore, C. J.,
Barr, G. and
Dong, W.,
International Tables for Crystallography
(2019).
Vol. H,
ch. 3.8,
pp. 325-343
[ doi:10.1107/97809553602060000953 ]
Comput. 6, 128–143. Google Scholar
Barr,
G., Cunningham, G., Dong, W., Gilmore, C. J. & Kojima, T. (2009). High-throughput powder diffraction V: the use of Raman spectroscopy with and without X-ray powder diffraction data. J. Appl ...
Using spectroscopic data
Gilmore, C. J.,
Barr, G. and
Dong, W.,
International Tables for Crystallography
(2019).
Vol. H,
Section 3.8.8,
pp. 339-340
[ doi:10.1107/97809553602060000953 ]
Fuzzy clustering
Gilmore, C. J.,
Barr, G. and
Dong, W.,
International Tables for Crystallography
(2019).
Vol. H,
Section 3.8.5.2,
pp. 333-333
[ doi:10.1107/97809553602060000953 ]
diffraction, for example, when mixtures can be involved. It is described in detail by Barr et al. (2004 b).
References
Barr,
G., Dong, W. & Gilmore, C. J. (2004 b). High-throughput powder diffraction. IV. Cluster ...
[
more
results from section 3.8.5 in volume H]
Parallel-coordinates plots
Gilmore, C. J.,
Barr, G. and
Dong, W.,
International Tables for Crystallography
(2019).
Vol. H,
Section 3.8.4.2.1,
pp. 330-331
[ doi:10.1107/97809553602060000953 ]
…, X6, for a set of 80 organic PXRD samples partitioned into four clusters. The plot shows that the clustering looks realistic and that it is maintained when the data are examined in six dimensions.
References
Barr,
G ...
[
more
results from section 3.8.4 in volume H]
Estimating the number of clusters
Gilmore, C. J.,
Barr, G. and
Dong, W.,
International Tables for Crystallography
(2019).
Vol. H,
Section 3.8.3.2,
pp. 327-328
[ doi:10.1107/97809553602060000953 ]
C statistic using sum of squares —
γ statistic using complete linkage —
CH statistic using complete linkage 5
C statistic using complete linkage —
References
Barr,
G., Dong ...
[
more
results from section 3.8.3 in volume H]
Aspirin data with amorphous samples included
Gilmore, C. J.,
Barr, G. and
Dong, W.,
International Tables for Crystallography
(2019).
Vol. H,
Section 3.8.6.1.1,
pp. 335-335
[ doi:10.1107/97809553602060000953 ]
[
more
results from section 3.8.6 in volume H]
Combining the correlation coefficients
Gilmore, C. J.,
Barr, G. and
Dong, W.,
International Tables for Crystallography
(2019).
Vol. H,
Section 3.8.2.3,
pp. 325-325
[ doi:10.1107/97809553602060000953 ]
[
more
results from section 3.8.2 in volume H]
Quantitative analysis with high-throughput PXRD data without Rietveld refinement
Gilmore, C. J.,
Barr, G. and
Dong, W.,
International Tables for Crystallography
(2019).
Vol. H,
Section 3.8.7,
pp. 337-339
[ doi:10.1107/97809553602060000953 ]
References
Cressey, G. & Schofield, P. F. (1996). Rapid whole-pattern profile-stripping method for the quantification of multiphase samples. Powder Diffr. 11, 35–39. Google Scholar
Dong, W., Gilmore, C.,
Barr,
G., Dallman, C ...
[
more
results from section 3.8.7 in volume H]
Computer software
Gilmore, C. J.,
Barr, G. and
Dong, W.,
International Tables for Crystallography
(2019).
Vol. H,
Section 3.8.11,
pp. 342-342
[ doi:10.1107/97809553602060000953 ]
Jade from Materials Data Inc. (http://www.materialsdata.com) and HighScore from Malvern PANalytical (http://www.panalytical.com/).
References
Barr,
G., Dong, W. & Gilmore, C. J. (2009). PolySNAP3 ...
Introduction
Gilmore, C. J.,
Barr, G. and
Dong, W.,
International Tables for Crystallography
(2019).
Vol. H,
Section 3.8.1,
pp. 325-325
[ doi:10.1107/97809553602060000953 ]
Storey, R., Docherty, R., Higginson, P., Dallman, C., Gilmore, C.,
Barr,
G. & Dong, W. (2004). Automation of solid form screening procedures in the pharmaceutical industry–how to avoid the bottlenecks. Crystallogr. Rev. 10, 45–56. Google Scholar ...
