Full Publications List
PolySNAP3: a computer program for analysing and visualizing high-throughput data from diffraction and spectroscopic sources
Barr, G., Dong, W., & Gilmore, C.J, J. Appl. Cryst., (2009), 42, 965-974
High-throughput powder diffraction V: the use of Raman spectroscopy with and without X-ray powder diffraction data
Barr, G., Cunningham, G., Dong, W., Gilmore, C.J., and Kojima, T. J. Appl. Cryst., (2009), 42, 706-714
Configurational and conformational classification of pyranose sugars
Collins, A., Parkin, A., Barr, G., Dong, W., Gilmore, C.J., and Wilson, C.C. Acta. Cryst. (2008), B64, 57-65
Using the Cambridge Structural Database to validate powder structures
Barr, G., Dong, W., Gilmore, C.J, Kern, A., Parkin, A., and Wilson, C.C. Z. Kristallogr. Suppl. 26 (2007) 209-214
A Quick Method for the Quantitative Analysis of Mixtures. 1. Powder X-Ray Diffraction
Dong, W., Gilmore, C., Barr, G., Dallman, C., Feeder, N., and Terry, S. J. Pharm. Sci., (2007), 10.1002/jps.21142
Using
cluster analysis to study transition-metal geometries: four-coordinate
complexes with two salicylaldiminato or related ligands
Parkin, A., Barr, G., Collins, A., Dong, W., Gilmore, C.J., Tasker, P. and Wilson, C. C. Acta Cryst. (2007). B63, 612-620
Comparing entire crystal structures: structural genetic fingerprinting
Parkin, A.,Barr, G., Dong, W., Gilmore, C.J., Jayatilaka, D., McKinnon, J.J., Spackman, M.A, and Wilson, C.C. CrystEngComm, (2007) 8, 613-714
- Cover Article for August 2007 issue of CrystEngComm
The application of cluster analysis to identify conformational preferences in enones and enimines from crystal structural data
Collins,
A., Barr, G., Dong, W., Gilmore, C.J., Middlemass, D.S., Parkin, A. and Wilson, C. C. Acta Cryst,
(2007). B63, 469-476
Identifying
structural motifs in inter-molecular contacts using cluster analysis
Part
2. Interactions of carboxylic acids with secondary amides
Collins,
A., Parkin, A., Barr, G., Dong, W., Gilmore, C.J. and Wilson, C. C. CrystEngComm,
(2007). 9, 222 - 227
Identifying structural motifs in
inter-molecular contacts using cluster analysis
Part 1.
Interactions of
carboxylic acids with primary amides and with other carboxylic acid
group
Parkin, A., Barr, G., Dong, W., Gilmore, C. J., and Wilson,
C. C. CrystEngComm,
(2006). 8, 257
- 264
dSNAP:
a computer program to cluster and classify Cambridge Structural
Database searches
Barr, G., Gilmore, C. J., Parkin, A., and Wilson, C. J. Appl. Cryst.
(2005). 38, 833-841
Automating the identification of
packing motifs: dSNAP [IUCr 2005 Abstracts]
Barr, G., Parkin, A., Dong, W. Gilmore, C.J. and
Wilson, C.C. Acta
Cryst. (2005). A61 (Sup), C483-C484
Cluster analysis in
Crystallography [IUCr 2005 Abstracts]
Barr, G., Dong, W. and Gilmore, C.J. Acta Cryst. (2005).
A61 (Sup), C114
High-throughput
powder diffraction. IV. Cluster validation using
silhouettes and fuzzy clustering
Barr, G., Dong, W. and Gilmore, C. J. J. Appl. Cryst.
(2004). 37, 874-882
High-throughput powder diffraction. III. The application of full
profile pattern matching and multivariate statistical analysis to
round-robin type data sets
Barr, G., Dong, W., Gilmore, C. J., Faber, J. J. Appl. Cryst.
(2004). 37,
635-642
PolySNAP:
a computer program for analysing high-throughput powder
diffraction data
Barr, G., Dong, W., Gilmore, C. J.
J. Appl. Cryst. (2004). 37, 658–664
SNAP-1D: a computer program for qualitative and quantitative powder
diffraction pattern analysis using the full pattern profile
Barr, G., Gilmore, C. J., Paisley, J. J. Appl. Cryst. (2004).
37,
665–668
Automation of Solid Form Screening Procedures in the Pharmaceutical
Industry - How to Avoid the Bottlenecks
Storey, R., Docherty, R., Higginson, P. D., Dallman, C., Gilmore, C.
J., Barr, G. and Dong, W.
Cryst. Rev. (2004). 10, 45-56
High-throughput powder diffraction. II. Applications of clustering
methods and multivariate data analysis
Barr, G., Dong, W. and Gilmore, C. J. J. Appl. Cryst. (2004).
37,
243-252
High-throughput powder diffraction. I. A new approach to qualitative
and quantitative powder diffraction pattern analysis using full pattern
profiles
Gilmore, C. J., Barr, G.
and Paisley,
J. J. Appl. Cryst. (2004).
37,
231-242
High-throughput
crystallography - what to do with 1000 powder patterns
Barr, G, Gilmore, C. and Dong, W.
Acta Cryst. (2004). A60, s227 [ECM21 Abstracts]
Neutral and Ionic Hydrogen
Bonding in Schiff Bases
Dominiak, P., Grech, E., Barr, G., Teat, S., Mallinson, P., Wozniak, K. Chem -Eur. J. (2003) 9,
963-970
Powder quantitative analysis
without Rietveld using SNAP-1D
Barr, G, Gilmore, C. and Paisley, J. Acta Cryst.
(2002). A58 (Sup), C86 [IUCr
2002 Abstracts]
Charge
densities from high-resolution synchrotron X-ray diffraction experiments
Mallinson, P.R., Barr, G., Coles, S.J., Guru Row, T.N., MacNicol, D.D.,
Teat, S.J., Wozniak, K.
J. Synchrotron Rad. (2000). 7, 160-166
(2003).