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 ]
Dong,
W. & Gilmore, C. J. (2009). PolySNAP3: a computer program for analysing and visualizing high-throughput data from diffraction and spectroscopic sources. J. Appl. Cryst. 42, 965–974. Google Scholar
Inselberg, A. (1985 ...
[
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 ...
