Dr Gordon Barr

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

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).

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